Gaussian 09 GINC-KIMIK2027 CBGUSER 000267666 EM64L-G09RevD.01 2-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 395.1535999999997 0 1 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16583.inp" -scrdir="/scratch/" chk=000267666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267666 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 35 35 16 16 14 14 12 12 12 12 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 2 0 0 0 0 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 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 R51 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 12 9 11 37 10 12 38 8 9 29 30 10 31 32 33 34 35 36 13 14 15 39 16 40 17 41 18 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 1.7249 1.7249 1.2238 1.2238 1.4817 1.3986 1.0125 1.4817 1.3986 1.0125 1.5311 1.5374 1.1085 1.1082 1.5374 1.1085 1.1082 1.1195 1.112 1.112 1.1195 1.4892 1.4892 1.3402 1.0881 1.3402 1.0881 1.4708 1.1015 1.4708 1.1015 1.4055 1.4073 1.4055 1.4073 1.3969 1.0905 1.3969 1.0905 1.3956 1.0909 1.3956 1.0909 1.3965 1.0901 1.3965 1.0901 1.3977 1.0903 1.3977 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 8 8 8 9 9 29 7 7 7 10 10 31 5 5 5 7 7 33 6 6 6 8 8 35 3 3 5 4 4 6 11 11 15 12 12 16 13 13 17 14 14 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 1 1 23 2 2 24 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 37 37 12 38 38 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 5 13 13 6 14 14 15 39 39 16 40 40 17 41 41 18 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 23 25 25 24 26 26 120.4651 116.4492 121.6852 120.4651 116.4492 121.6852 112.7156 109.9774 110.39 108.6767 109.3 105.5146 112.7155 109.9774 110.39 108.6768 109.3 105.5146 112.42 108.5174 108.4066 109.3437 110.9914 106.9847 112.4201 108.4065 108.5174 110.9915 109.3437 106.9847 120.696 124.016 115.2577 120.696 124.0159 115.2577 119.7742 117.6684 122.5568 119.7742 117.6684 122.5567 124.0427 120.3288 115.6264 124.0428 120.3286 115.6265 121.1376 119.1289 119.7308 121.1377 119.1288 119.7308 120.3772 119.9645 119.655 120.3773 119.9645 119.6549 120.3708 119.9908 119.6373 120.3708 119.9908 119.6373 118.7385 120.651 120.6105 118.7385 120.651 120.6105 118.7351 120.6906 120.5742 118.7351 120.6905 120.5741 119.0011 118.9552 122.0436 119.0011 118.9552 122.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 11 11 11 37 37 37 9 9 37 37 12 12 12 38 38 38 10 10 38 38 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 5 5 4 4 6 6 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 7 33 34 7 33 34 3 13 3 13 8 35 36 8 35 36 4 14 4 14 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 15 39 15 39 16 40 16 40 17 41 17 41 18 42 18 42 19 21 19 21 20 22 20 22 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 1 25 1 25 2 26 2 26 1 23 1 23 2 24 2 24 -97.353 23.7159 139.5735 69.3654 -169.5656 -53.708 -5.6033 176.3225 -171.6153 10.3105 -97.3513 139.5752 23.7177 69.3668 -53.7068 -169.5643 -5.6038 176.3227 -171.6153 10.3111 -177.6807 -56.2434 59.7811 -56.2435 65.1937 -178.7817 59.781 -178.7817 -62.7572 -72.3506 167.0552 49.2611 165.4766 44.8824 -72.9117 50.7971 -69.7971 172.4088 -72.3509 49.2608 167.055 165.4762 -72.912 44.8821 50.7967 172.4085 -69.7974 1.0688 -179.2231 179.0709 -1.221 1.0692 -179.2228 179.0707 -1.2213 179.7615 0.3129 0.0683 -179.3803 179.7614 0.3129 0.0682 -179.3802 40.4534 -140.1447 -140.0745 39.3274 40.4512 -140.147 -140.0768 39.325 179.6881 0.3475 0.2898 -179.0508 179.8809 0.2705 -0.7087 179.681 179.6881 0.3475 0.2899 -179.0507 179.8808 0.2706 -0.7088 179.681 0.2373 -179.7443 179.58 -0.4016 0.2374 -179.7444 179.58 -0.4018 0.5843 -179.5788 -179.804 0.0329 0.5844 -179.5788 -179.804 0.0328 179.7535 -0.3643 -0.2648 179.6173 179.7536 -0.3644 -0.2647 179.6174 179.8363 -0.0459 -0.0008 -179.8829 179.8362 -0.0459 -0.0007 -179.8829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 24310 NPrTT= 121930 LenC2= 17333 LenP2D= 50725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.81D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00271 0.00308 0.00391 0.00575 0.00611 0.00674 0.00901 0.00910 0.01060 0.01152 0.01666 0.01707 0.01741 0.01756 0.01932 0.01944 0.01999 0.02004 0.02020 0.02052 0.02065 0.02070 0.02076 0.02106 0.02108 0.02123 0.02126 0.02130 0.02130 0.02133 0.02135 0.02136 0.02137 0.02350 0.02786 0.02861 0.03320 0.03431 0.03559 0.04063 0.04489 0.04775 0.04780 0.05331 0.05333 0.05468 0.08446 0.08572 0.09445 0.09475 0.12283 0.12347 0.12753 0.12844 0.15510 0.15891 0.15964 0.15971 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16038 0.16170 0.20156 0.21676 0.21946 0.21993 0.22000 0.22000 0.22000 0.22006 0.22018 0.22038 0.22156 0.22487 0.22970 0.22976 0.24000 0.24001 0.24939 0.25000 0.25000 0.25000 0.25002 0.25213 0.25855 0.26679 0.28749 0.28904 0.29399 0.29907 0.31611 0.31825 0.32388 0.32436 0.32747 0.32763 0.32790 0.32843 0.33048 0.33516 0.33542 0.33581 0.33856 0.34378 0.34634 0.34711 0.34714 0.34758 0.34779 0.34780 0.34795 0.34800 0.34860 0.35030 0.35225 0.35639 0.36499 0.41392 0.41519 0.41695 0.41750 0.44965 0.45027 0.45454 0.45549 0.45554 0.45749 0.45832 0.45861 0.46123 0.46237 0.46272 0.48876 0.57170 0.57825 0.87074 0.93734 RFO step: Lambda=-6.14818700D-09. 1 2 0.00100670 0.00000015 0.00000007 0.00000001 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 R51 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 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 D119 3.44264 3.44264 2.41013 2.41013 2.78259 2.62881 1.92884 2.78259 2.62881 1.92884 2.91500 2.92773 2.09691 2.09095 2.92774 2.09691 2.09095 2.08673 2.09107 2.09107 2.08672 2.81886 2.81886 2.58124 2.07611 2.58124 2.07611 2.77621 2.07916 2.77621 2.07916 2.69474 2.69197 2.69474 2.69197 2.65979 2.06941 2.65979 2.06941 2.66480 2.07146 2.66480 2.07146 2.66691 2.06690 2.66691 2.06690 2.66054 2.06639 2.66054 2.06639 2.11743 2.08152 2.08204 2.11744 2.08151 2.08203 1.98206 1.91700 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-0.00013 -0.00020 -0.00017 0.00023 0.00016 0.00019 0.00009 0.00005 -0.00027 -0.00031 0.00017 0.00016 0.00014 0.00016 0.00014 0.00012 0.00014 0.00012 0.00010 0.00002 0.00009 0.00006 0.00006 0.00013 0.00009 0.00002 0.00009 0.00006 0.00003 0.00006 0.00010 0.00007 0.00010 0.00013 0.00003 0.00006 0.00010 -0.00012 -0.00017 -0.00004 -0.00009 -0.00010 -0.00016 -0.00006 -0.00011 0.00004 -0.00006 0.00010 -0.00001 0.00004 -0.00007 0.00010 -0.00001 0.00018 0.00024 0.00029 0.00035 0.00018 0.00024 0.00029 0.00035 0.00006 0.00009 -0.00001 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00005 0.00009 -0.00001 0.00003 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 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-0.00001 0.00001 0.00001 -0.00001 -0.00038 -0.00041 -0.00044 0.00004 0.00002 -0.00002 0.00012 0.00003 -0.00031 -0.00040 -0.00033 -0.00039 -0.00036 0.00011 0.00005 0.00008 0.00010 0.00006 -0.00034 -0.00038 0.00011 0.00012 0.00009 0.00012 0.00013 0.00010 0.00009 0.00009 0.00006 -0.00006 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00008 0.00000 -0.00003 -0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00006 -0.00003 0.00001 -0.00024 -0.00031 -0.00015 -0.00021 -0.00022 -0.00028 -0.00017 -0.00024 0.00004 -0.00005 0.00011 0.00002 0.00004 -0.00005 0.00011 0.00002 0.00006 0.00011 0.00016 0.00021 0.00006 0.00011 0.00016 0.00021 0.00004 0.00007 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00004 0.00007 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 3.44261 3.44262 2.41010 2.41010 2.78256 2.62882 1.92884 2.78256 2.62882 1.92884 2.91499 2.92773 2.09690 2.09096 2.92774 2.09690 2.09096 2.08672 2.09107 2.09107 2.08672 2.81888 2.81888 2.58123 2.07611 2.58123 2.07611 2.77621 2.07916 2.77621 2.07916 2.69475 2.69197 2.69475 2.69197 2.65979 2.06941 2.65979 2.06941 2.66479 2.07146 2.66479 2.07146 2.66692 2.06690 2.66692 2.06690 2.66054 2.06640 2.66054 2.06639 2.11746 2.08152 2.08204 2.11747 2.08152 2.08203 1.98206 1.91696 1.92749 1.88844 1.87684 1.86800 1.98206 1.91696 1.92749 1.88844 1.87684 1.86800 1.97291 1.87027 1.89224 1.90507 1.92732 1.89374 1.97289 1.89224 1.87028 1.92732 1.90507 1.89374 2.12208 2.15652 2.00456 2.12208 2.15652 2.00455 2.09860 2.05944 2.12515 2.09860 2.05944 2.12515 2.22989 2.01403 2.03927 2.22989 2.01403 2.03927 2.15394 2.07012 2.05913 2.15394 2.07011 2.05913 2.11589 2.09693 2.07036 2.11589 2.09693 2.07036 2.12196 2.08101 2.08021 2.12196 2.08101 2.08021 2.07546 2.10938 2.09835 2.07546 2.10938 2.09835 2.06924 2.11053 2.10342 2.06924 2.11052 2.10342 2.07717 2.08131 2.12470 2.07718 2.08130 2.12470 -1.47347 0.62607 2.66687 1.59692 -2.58673 -0.54593 -0.02982 3.11980 -3.10019 0.04943 -1.47337 2.66697 0.62616 1.59694 -0.54591 -2.58672 -0.02992 3.11968 -3.10020 0.04940 3.03066 -1.13542 0.92085 -1.13543 0.98168 3.03795 0.92085 3.03795 -1.18896 -1.16123 3.04242 0.96199 2.98897 0.90943 -1.17100 0.97681 -1.10273 3.10003 -1.16113 0.96209 3.04252 2.98907 -1.17090 0.90953 0.97691 3.10013 -1.10263 -0.01175 3.12850 3.12164 -0.02129 -0.01171 3.12850 3.12170 -0.02128 3.13880 -0.00302 -0.00141 3.13996 3.13872 -0.00306 -0.00144 3.13996 -0.01869 3.12515 3.12313 -0.01622 -0.01864 3.12522 3.12314 -0.01618 -3.14064 -0.00280 -0.00128 3.13656 3.14108 -0.00040 0.00162 -3.13987 -3.14060 -0.00277 -0.00127 3.13656 3.14105 -0.00042 0.00161 -3.13987 0.00006 3.14032 -3.13784 0.00242 0.00005 3.14031 -3.13784 0.00242 -0.00071 -3.14137 3.14078 0.00012 -0.00070 -3.14136 3.14077 0.00011 3.14145 0.00091 0.00118 -3.13936 3.14145 0.00090 0.00118 -3.13936 -3.14113 -0.00059 -0.00046 3.14008 -3.14112 -0.00058 -0.00046 3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.004642 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 12 9 11 37 10 12 38 8 9 29 30 10 31 32 33 34 35 36 13 14 15 39 16 40 17 41 18 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 1.8218 1.8218 1.2754 1.2754 1.4725 1.3911 1.0207 1.4725 1.3911 1.0207 1.5425 1.5493 1.1096 1.1065 1.5493 1.1096 1.1065 1.1042 1.1065 1.1065 1.1042 1.4917 1.4917 1.3659 1.0986 1.3659 1.0986 1.4691 1.1002 1.4691 1.1002 1.426 1.4245 1.426 1.4245 1.4075 1.0951 1.4075 1.0951 1.4102 1.0962 1.4101 1.0962 1.4113 1.0938 1.4113 1.0938 1.4079 1.0935 1.4079 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 12 8 8 8 9 9 29 7 7 7 10 10 31 5 5 5 7 7 33 6 6 6 8 8 35 3 3 5 4 4 6 11 11 15 12 12 16 13 13 17 14 14 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 1 1 23 2 2 24 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 37 37 12 38 38 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 5 13 13 6 14 14 15 39 39 16 40 40 17 41 41 18 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 23 25 25 24 26 26 121.32 119.2622 119.2921 121.3203 119.2619 119.2918 113.5634 109.836 110.4386 108.198 107.533 107.0282 113.5635 109.8359 110.4386 108.1982 107.5329 107.0281 113.0408 107.1623 108.4164 109.1513 110.4242 108.5039 113.04 108.4166 107.1623 110.4245 109.1513 108.5041 121.5829 123.5601 114.8553 121.5831 123.5603 114.855 120.2418 117.9977 121.7605 120.2419 117.9975 121.7605 127.7628 115.3951 116.8421 127.7628 115.3951 116.842 123.4116 118.6091 117.9791 123.4118 118.609 117.9791 121.2318 120.1453 118.6226 121.2319 120.1452 118.6226 121.5793 119.2331 119.1875 121.5793 119.2332 119.1875 118.9146 120.8584 120.227 118.9145 120.8583 120.2271 118.558 120.924 120.518 118.558 120.924 120.5179 119.0128 119.25 121.7371 119.0132 119.2496 121.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 11 11 11 37 37 37 9 9 37 37 12 12 12 38 38 38 10 10 38 38 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 5 5 4 4 6 6 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 7 33 34 7 33 34 3 13 3 13 8 35 36 8 35 36 4 14 4 14 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 15 39 15 39 16 40 16 40 17 41 17 41 18 42 18 42 19 21 19 21 20 22 20 22 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 1 25 1 25 2 26 2 26 1 23 1 23 2 24 2 -84.4015 35.8944 152.8257 91.4943 -148.2097 -31.2784 -1.7155 178.7494 -177.6101 2.8548 -84.3985 152.8286 35.897 91.4916 -31.2813 -148.2128 -1.72 178.7413 -177.6089 2.8523 173.6374 -65.0618 52.7556 -65.0621 56.2387 174.0562 52.7556 174.0564 -68.1262 -66.5298 174.3168 55.1193 171.2576 52.1041 -67.0934 55.9714 -63.1821 177.6205 -66.5246 55.1245 174.3224 171.2627 -67.0882 52.1097 55.9766 177.6257 -63.1764 -0.6596 179.2676 178.8652 -1.2077 -0.6586 179.266 178.8698 -1.2055 179.8374 -0.1702 -0.087 179.9054 179.8331 -0.1726 -0.0887 179.9057 -1.0745 179.0514 178.9332 -0.9409 -1.0719 179.0556 178.9339 -0.9387 -179.9477 -0.1643 -0.0729 179.7105 179.9718 -0.0206 0.0908 -179.9016 -179.9457 -0.1628 -0.0724 179.7105 179.9697 -0.0219 0.0902 -179.9014 0.004 179.9261 -179.7826 0.1395 0.0039 179.9259 -179.7822 0.1397 -0.0388 -179.9868 179.9536 0.0056 -0.0384 -179.9862 179.9532 0.0054 179.9913 0.0512 0.0686 -179.8714 179.991 0.051 0.0686 -179.8714 -179.974 -0.0341 -0.0258 179.9141 -179.9738 -0.034 -0.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 395.1535999999997 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.637844 0.000000 8.816887 11.905425 0.000000 11.905370 8.816886 7.474809 0.000000 9.187174 11.852828 2.280565 5.956814 0.000000 11.852830 9.187179 5.956859 2.280565 4.876723 0.000000 11.272884 11.546633 3.622750 4.830668 2.509338 3.155038 0.000000 11.546626 11.272885 4.830689 3.622726 3.155034 2.509339 1.531101 0.000000 10.631849 12.451312 2.785921 5.955132 1.481707 4.554765 1.537427 2.554593 0.000000 12.451308 10.631853 5.955163 2.785921 4.554762 1.481707 2.554593 1.537427 3.928319 0.000000 8.278519 11.566477 1.223766 6.774997 1.398564 5.565720 3.409426 4.298514 2.500553 5.535863 0.000000 11.566447 8.278521 6.775017 1.223765 5.565691 1.398563 4.298502 3.409411 5.535845 2.500552 6.214443 0.000000 6.826853 11.128145 2.398782 7.100404 2.439444 6.255902 4.631519 5.227460 3.825620 6.409942 1.489157 6.614225 0.000000 11.128129 6.826857 7.100441 2.398781 6.255885 2.439444 5.227455 4.631512 6.409933 3.825619 6.614239 1.489157 6.829362 0.000000 5.974736 11.077008 2.843233 8.120302 3.669542 7.208521 5.707907 6.429253 4.942610 7.519346 2.448607 7.534904 1.340158 7.532711 0.000000 11.076967 5.974736 8.120324 2.843232 7.208492 3.669542 6.429242 5.707894 7.519328 4.942610 7.534903 2.448607 7.532693 1.340158 8.174689 0.000000 4.504063 10.926848 4.313841 8.826108 4.922610 8.192112 7.012169 7.567708 6.288625 8.608058 3.838555 8.311270 2.483220 8.163941 1.470849 8.600375 0.000000 10.926818 4.504063 8.826141 4.313840 8.192091 4.922611 7.567703 7.012161 8.608047 6.288627 8.311280 3.838556 8.163933 2.483222 8.600388 1.470849 8.864510 0.000000 3.988444 11.611962 5.191809 9.184496 5.339868 8.828372 7.626486 7.999294 6.786857 9.127374 4.502772 8.843426 3.055655 8.805408 2.505315 9.135528 1.405458 9.465040 0.000000 11.611925 3.988443 9.184522 5.191811 8.828343 5.339861 7.999281 7.626471 9.127354 6.786852 8.843426 4.502770 8.805391 3.055650 9.135532 2.505316 9.465031 1.405457 10.221961 0.000000 3.987635 10.331783 5.137624 9.444639 6.036755 8.774567 7.890150 8.489688 7.328104 9.378950 4.865280 8.829550 3.644981 8.451122 2.481750 8.803449 1.407303 8.838500 2.432612 9.306953 0.000000 10.331771 3.987634 9.444690 5.137621 8.774565 6.036767 8.489698 7.890154 9.378955 7.328113 8.829578 4.865285 8.451135 3.644992 8.803484 2.481750 8.838522 1.407304 9.306983 2.432612 8.737902 0.000000 2.694661 11.730154 6.552832 10.091576 6.694163 9.919028 8.943200 9.232046 8.154182 10.299649 5.882346 9.796356 4.418109 9.642714 3.784528 9.812725 2.431545 9.998978 1.396933 10.782982 2.809849 9.655621 0.000000 11.730126 2.694660 10.091612 6.552833 9.919006 6.694160 9.232039 8.943190 10.299636 8.154179 9.796365 5.882346 9.642707 4.418107 9.812740 3.784529 9.998981 2.431545 10.782992 1.396933 9.655602 2.809849 11.211821 0.000000 2.695085 10.450063 6.508682 10.322982 7.262085 9.864872 9.166372 9.657354 8.609377 10.518847 6.163556 9.776881 4.844114 9.311373 3.767905 9.494861 2.431897 9.396895 2.809990 9.907610 1.395580 9.097044 2.444350 10.118870 0.000000 10.450061 2.695084 10.323039 6.508679 9.864874 7.262096 9.657366 9.166377 10.518854 8.609386 9.776914 6.163561 9.311392 4.844124 9.494903 3.767904 9.396926 2.431897 9.907650 2.809989 9.097054 1.395580 10.118898 2.444349 9.314142 0.000000 1.724943 11.159900 7.092171 10.607813 7.521361 10.373876 9.615534 9.970940 8.950033 10.920901 6.567992 10.209614 5.131011 9.857515 4.249818 9.963715 2.779122 9.950165 2.403619 10.618380 2.403502 9.540724 1.396451 10.882764 1.397717 9.820586 0.000000 11.159888 1.724942 10.607863 7.092170 10.373869 7.521366 9.970945 9.615533 10.920901 8.950037 10.209638 6.567995 9.857524 5.131015 9.963748 4.249819 9.950186 2.779122 10.618408 2.403619 9.540724 2.403502 10.882782 1.396451 9.820576 1.397717 10.488512 0.000000 12.273351 12.154764 4.203209 5.398187 3.435526 3.535168 1.108465 2.175463 2.164217 2.778866 4.243449 4.838479 5.576155 5.790872 6.579211 7.057956 7.940382 8.195864 8.610811 8.497284 8.778441 9.223824 9.948231 9.738189 10.090898 10.376827 10.597589 10.587942 0.000000 10.763861 10.652119 3.285408 4.743779 2.693349 2.856055 1.108216 2.180543 2.172116 2.812827 3.187038 3.975285 4.320142 4.625038 5.242703 5.859776 6.527409 6.862745 7.297059 7.193546 7.251462 7.806279 8.581017 8.365636 8.538025 8.895402 9.111777 9.125345 1.764654 0.000000 12.154751 12.273349 5.398198 4.203185 3.535162 3.435527 2.175463 1.108465 2.778866 2.164217 4.838483 4.243434 5.790871 5.576146 7.057958 6.579197 8.195861 7.940372 8.497288 8.610797 9.223809 8.778441 9.738188 9.948220 10.376810 10.090899 10.587931 10.597585 2.548958 3.098294 0.000000 10.652109 10.763855 4.743798 3.285368 2.856051 2.693347 2.180543 1.108216 2.812827 2.172116 3.975297 3.187012 4.625042 4.320127 5.859785 5.242679 6.862748 6.527392 7.193559 7.297035 7.806265 7.251459 8.365643 8.580998 8.895385 8.538024 9.125338 9.111768 3.098294 2.544705 1.764654 0.000000 10.858610 12.942649 2.376154 6.893346 2.121905 5.268930 2.181121 3.502290 1.119536 4.720698 2.592445 6.354278 4.060791 7.116759 4.968659 8.282057 6.400457 9.285622 7.021593 9.681035 7.373023 10.095979 8.414467 10.798283 8.709506 11.167762 9.146035 11.472188 2.401825 2.572982 3.734198 3.870249 0.000000 11.209733 13.310747 3.693069 6.260606 2.114842 5.097530 2.196618 2.746740 1.112011 4.193263 3.311238 6.035327 4.504445 7.074774 5.689512 8.139765 6.971338 9.321337 7.290297 9.921837 8.114227 10.066575 8.641274 11.140938 9.347665 11.265556 9.558103 11.739883 2.605259 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11.730589 9.449373 5.284825 2.328133 4.751495 0.000000 11.515990 11.692087 3.437045 4.572608 2.520760 3.135081 0.000000 11.692572 11.515760 4.572694 3.437033 3.135141 2.520751 1.542550 0.000000 10.879022 12.426554 2.829904 5.537316 1.472481 4.505219 1.549288 2.586601 0.000000 12.427230 10.879022 5.537407 2.829913 4.505268 1.472481 2.586605 1.549291 3.972068 0.000000 8.500321 10.970747 1.275387 5.714774 1.391108 5.127531 3.311399 4.114003 2.496588 5.252526 0.000000 10.971626 8.500325 5.714748 1.275387 5.127440 1.391107 4.113883 3.311364 5.252404 2.496590 5.378179 0.000000 7.068612 10.521720 2.440312 5.943343 2.429962 5.876110 4.589020 5.073171 3.816631 6.145989 1.491677 5.781900 0.000000 10.522563 7.068617 5.943126 2.440314 5.875851 2.429957 5.072945 4.588929 6.145732 3.816628 5.781706 1.491678 6.027212 0.000000 6.119158 9.981867 2.887089 6.763979 3.688612 6.671555 5.648915 6.231440 4.967227 7.158827 2.478566 6.486526 1.365935 6.431343 0.000000 9.982687 6.119159 6.763633 2.887096 6.671186 3.688610 6.231167 5.648801 7.158492 4.967229 6.486194 2.478568 6.431184 1.365935 6.695758 0.000000 4.651042 9.766871 4.352180 7.492418 4.975525 7.736109 7.005949 7.430245 6.336273 8.301542 3.886452 7.336765 2.545947 7.146666 1.469108 7.143802 0.000000 9.767544 4.651043 7.491886 4.352187 7.735597 4.975521 7.429896 7.005794 8.301093 6.336271 7.336250 3.886454 7.146288 2.545947 7.143559 1.469108 7.403725 0.000000 4.102996 10.100207 5.330889 7.500783 5.385360 8.139097 7.536023 7.712477 6.838711 8.613974 4.579904 7.583336 3.092871 7.505386 2.549295 7.341812 1.425996 7.662571 0.000000 10.100796 4.103001 7.500188 5.330896 8.138556 5.385356 7.712103 7.535855 8.613494 6.838705 7.582775 4.579907 7.504958 3.092874 7.341501 2.549297 7.662496 1.425996 8.151007 0.000000 4.102654 9.508222 5.122970 8.544614 6.173574 8.672685 8.060639 8.595755 7.446386 9.372618 4.950660 8.268739 3.789067 7.865413 2.488324 7.792703 1.424531 7.806483 2.443111 7.866280 0.000000 9.508773 4.102651 8.543990 5.122975 8.672088 6.173571 8.595376 8.060467 9.372111 7.446389 8.268121 4.950660 7.864894 3.789065 7.792298 2.488322 7.806302 1.424531 7.866176 2.443111 8.155613 0.000000 2.793638 10.188262 6.683798 8.526961 6.784247 9.341948 8.920076 9.034956 8.241947 9.877504 5.981485 8.668165 4.497719 8.478558 3.833259 8.131218 2.468984 8.277101 1.407501 8.779197 2.824633 8.264626 0.000000 10.188653 2.793644 8.526228 6.683805 9.341303 6.784244 9.034533 8.919881 9.876942 8.241941 8.667470 5.981489 8.477960 4.497723 8.130698 3.833261 8.276793 2.468986 8.778974 1.407502 8.264482 2.824634 9.235380 0.000000 2.794191 9.598604 6.521876 9.468247 7.433936 9.817263 9.374475 9.808920 8.760199 10.554031 6.276121 9.281567 5.010094 8.804512 3.797628 8.546629 2.474217 8.414286 2.832597 8.516160 1.410150 8.545080 2.462553 8.746275 0.000000 9.598943 2.794186 9.467492 6.521881 9.816567 7.433932 9.808489 9.374274 10.553443 8.760200 9.280822 6.276121 8.803833 5.010093 8.546028 3.797626 8.413879 2.474216 8.515830 2.832596 8.544841 1.410150 8.746183 2.462553 8.776715 0.000000 1.821769 9.937011 7.172217 9.441705 7.673009 10.100102 9.734428 9.983115 9.087487 10.761488 6.687459 9.443337 5.271394 9.067373 4.297467 8.687318 2.829282 8.623093 2.427666 8.938704 2.422576 8.586397 1.411266 9.209378 1.407896 8.867196 0.000000 9.937277 1.821769 9.440902 7.172223 10.099385 7.673007 9.982666 9.734218 10.760877 9.087484 9.442559 6.687462 9.066663 5.271396 8.686669 4.297467 8.622633 2.829283 8.938329 2.427665 8.586094 2.422576 9.209228 1.411266 8.867129 1.407896 9.166738 0.000000 12.547005 12.391923 4.116549 5.320951 3.447069 3.596775 1.109635 2.184580 2.169186 2.880951 4.209252 4.785860 5.577807 5.739856 6.589124 6.987215 7.987581 8.170838 8.581584 8.355068 8.985849 9.398883 9.973766 9.671922 10.329843 10.596845 10.752388 10.697734 0.000000 11.024609 10.767035 2.911738 4.423664 2.719469 2.784189 1.106482 2.189932 2.158114 2.793429 3.035864 3.716812 4.285976 4.397534 5.152161 5.581626 6.513904 6.660328 7.181367 6.808514 7.449387 7.885257 8.545153 8.092775 8.777001 9.027728 9.241659 9.097842 1.781766 0.000000 12.392370 12.546839 5.321011 4.116603 3.596850 3.447070 2.184578 1.109635 2.880944 2.169191 4.785970 4.209263 5.740070 5.577764 6.987458 6.589076 8.171154 7.987493 8.355425 8.581467 9.399214 8.985755 9.672324 9.973624 10.597226 10.329719 10.698145 10.752243 2.497579 3.103633 0.000000 10.767604 11.024355 4.423810 2.911711 2.784267 2.719497 2.189934 1.106484 2.793427 2.158116 3.716986 3.035845 4.397834 4.285901 5.581984 5.152040 6.660767 6.513738 6.808970 7.181204 7.885731 7.449182 8.093279 8.544956 9.028254 8.776766 9.098380 9.241428 3.103636 2.590314 1.781766 0.000000 11.067021 12.759589 2.503611 6.442869 2.084982 5.173995 2.177649 3.523420 1.104248 4.760018 2.617569 6.008359 4.058878 6.747101 5.021640 7.801087 6.452536 8.839473 7.133071 8.994461 7.426140 9.965674 8.535301 10.197869 8.787199 11.073651 9.255624 11.158947 2.438748 2.499550 3.837552 3.827395 0.000000 11.473008 13.361357 3.830292 5.962037 2.102891 5.111755 2.195735 2.812603 1.106546 4.295519 3.348488 5.859123 4.505231 6.912295 5.744549 7.900332 7.041168 9.122157 7.391948 9.531922 8.224875 10.142878 8.772483 10.825390 9.493736 11.374494 9.713905 11.664530 2.557931 3.085799 2.663916 3.063533 1.794267 0.000000 13.362001 11.473079 5.962146 3.830305 5.111826 2.102893 2.812651 2.195741 4.295553 1.106546 5.859257 3.348500 6.912547 4.505253 7.900654 5.744585 9.122582 7.041212 9.532375 7.391988 10.143362 8.224930 10.825920 8.772533 11.375053 9.493798 11.665109 9.713966 2.663967 3.063604 2.557905 3.085806 4.919845 4.572470 0.000000 12.760323 11.067122 6.442949 2.503628 5.174034 2.084982 3.523427 2.177652 4.760017 1.104247 6.008469 2.617586 6.747354 4.058915 7.801424 5.021699 8.839938 6.452606 8.994969 7.133138 9.966204 7.426226 10.198474 8.535380 11.074275 8.787292 11.159603 9.255715 3.837589 3.827380 2.438789 2.499514 5.650712 4.919814 1.794269 0.000000 9.247285 11.891671 3.232839 5.082361 1.020699 4.985402 3.088147 3.234642 2.163179 4.644753 2.089598 5.174230 2.560355 6.028187 3.922817 6.690763 5.011793 7.813318 5.144424 8.381770 6.329617 8.627454 6.498105 9.595870 7.482259 9.816264 7.531704 10.236624 4.054364 3.427482 3.540363 2.627271 2.963198 2.384146 5.380918 5.115073 0.000000 11.892418 9.247272 5.082379 3.232837 4.985360 1.020699 3.234544 3.088114 4.644666 2.163175 5.174275 2.089593 6.028393 2.560340 6.691085 3.922802 7.813779 5.011774 8.382252 5.144405 8.628009 6.329600 9.596457 6.498087 9.816917 7.482241 10.237289 7.531686 3.540232 2.627168 4.054326 3.427499 5.114994 5.380815 2.384155 2.963204 5.402007 0.000000 6.960927 10.823160 3.389650 5.746622 2.608657 6.052863 4.879107 5.070392 4.080808 6.198553 2.229510 5.825039 1.098630 6.215246 2.156981 6.505990 2.852962 7.310499 2.858341 7.861559 4.250192 7.900007 4.226448 8.865433 5.279780 8.903060 5.246612 9.329493 5.920828 4.757410 5.614821 4.240180 4.540725 4.560148 7.060195 6.640429 2.287919 6.378926 0.000000 10.823946 6.960936 5.746364 3.389651 6.052582 2.608647 5.070140 4.878999 6.198269 4.080795 5.824814 2.229509 6.215211 1.098630 6.506109 2.156981 7.310830 2.852962 7.861931 2.858345 7.900484 4.250191 8.865969 4.226453 8.903692 5.279781 9.330146 5.246616 5.614564 4.239863 5.920752 4.757336 6.640142 7.059922 4.560163 4.540755 6.378704 2.287898 6.582814 0.000000 6.659317 9.897710 2.485189 7.148386 3.977273 6.724020 5.642040 6.439950 5.037037 7.289392 2.605792 6.680629 2.089340 6.510198 1.100243 6.887630 2.197386 7.246494 3.505140 7.233631 2.661696 8.015947 4.666188 7.973041 4.070701 8.697258 4.868694 8.661974 6.473918 5.013566 7.256466 5.945898 4.885441 5.925716 7.917085 8.047895 4.454883 6.576649 3.091074 6.397936 0.000000 9.898581 6.659314 7.148100 2.485198 6.723694 3.977275 6.439715 5.641949 7.289099 5.037048 6.680351 2.605795 6.510091 2.089340 6.887681 1.100243 7.246786 2.197386 7.233999 3.505141 8.016391 2.661692 7.973621 4.666189 8.697897 4.070697 8.662674 4.868693 7.256270 5.945578 6.473905 5.013452 8.047604 7.916798 5.925755 4.885502 6.576364 4.454873 6.397865 3.091075 7.242297 0.000000 4.951635 10.493933 5.240268 6.909748 4.828669 7.685861 7.021279 7.054751 6.300552 8.019801 4.279923 7.131623 2.822719 7.249474 2.798880 7.132179 2.191142 7.641480 1.095082 8.274648 3.442983 7.865440 2.158002 9.036453 3.927555 8.663262 3.414721 9.203043 8.088769 6.800738 7.608020 6.100942 6.726612 6.740803 8.972505 8.321329 4.414486 8.041927 2.220148 7.714048 3.880851 6.902921 0.000000 10.494594 4.951642 6.909247 5.240275 7.685405 4.828662 7.054411 7.021129 8.019380 6.300540 7.131166 4.279927 7.249172 2.822723 7.132007 2.798884 7.641542 2.191142 8.274774 1.095083 7.865678 3.442983 9.036781 2.158003 8.663705 3.927554 9.203517 3.414722 7.607678 6.100532 8.088655 6.800614 8.320882 8.972108 6.740830 6.726662 8.041533 4.414465 7.713799 2.220152 6.902691 3.880854 8.387502 0.000000 4.961563 9.459524 4.839231 8.800750 6.274964 8.652572 7.978083 8.673070 7.412490 9.402817 4.945861 8.370843 4.049366 7.892519 2.684076 7.933728 2.180842 7.893355 3.438182 7.764002 1.096171 8.373466 3.920801 8.123942 2.167432 8.714966 3.415335 8.585022 8.821616 7.281858 9.522088 8.076726 7.253765 8.269337 10.083462 10.091957 6.599900 8.480692 4.739497 7.775026 2.386557 8.296930 4.353989 7.647868 0.000000 9.460122 4.961557 8.800182 4.839237 8.652010 6.274963 8.672719 7.977926 9.402342 7.412498 8.370272 4.945861 7.892047 4.049364 7.933377 2.684074 7.893226 2.180842 7.763948 3.438181 8.373515 1.096171 8.124138 3.920802 8.715248 2.167431 8.585374 3.415335 9.521793 8.076278 8.821547 7.281657 10.091467 10.083007 8.269395 7.253852 8.480163 6.599885 7.774586 4.739496 8.296547 2.386552 7.647674 4.353990 8.718365 0.000000 2.918338 10.640477 7.498491 8.777769 7.317659 9.819163 9.471966 9.441282 8.789470 10.287872 6.675660 9.066771 5.185963 8.954341 4.726607 8.520016 3.462764 8.705817 2.180962 9.343199 3.918323 8.562884 1.093755 9.806770 3.448673 9.062779 2.177644 9.663446 10.547586 9.180413 10.005347 8.442312 9.175785 9.223731 11.281625 10.504474 6.893655 10.168307 4.709808 9.449014 5.640269 8.228440 2.493195 9.678988 5.014477 8.291186 0.000000 10.640805 2.918349 8.777013 7.498497 9.818512 7.317654 9.440850 9.471766 10.287299 8.789460 9.066064 6.675663 8.953729 5.185967 8.519468 4.726609 8.705471 3.462765 9.342940 2.180962 8.562689 3.918324 9.806721 1.093755 9.062812 3.448673 9.663537 2.177645 10.004925 8.441810 10.547428 9.180220 10.503851 11.281085 9.223777 9.175859 10.167718 6.893636 9.448468 4.709813 8.227823 5.640270 9.678634 2.493194 8.290935 5.014478 10.455246 0.000000 2.925876 9.624312 7.237423 10.338528 8.353398 10.602129 10.212458 10.713963 9.628904 11.408028 7.132596 10.078290 5.953673 9.490202 4.671599 9.207358 3.466631 8.933056 3.926053 8.900948 2.183826 9.034762 3.450964 8.978919 1.093488 9.114374 2.177487 9.080475 11.131113 9.553911 11.536870 9.972480 9.581216 10.403596 12.193659 11.963974 8.470004 10.528976 6.309928 9.507921 4.752427 9.433004 5.020960 9.054056 2.506736 9.289791 4.347215 9.192570 0.000000 9.624536 2.925866 10.337733 7.237427 10.601393 8.353395 10.713520 10.212250 11.407413 9.628907 10.077499 7.132595 9.489457 5.953671 9.206678 4.671596 8.932546 3.466630 8.900507 3.926051 9.034411 2.183825 8.978707 3.450963 9.114250 1.093488 9.080418 2.177486 11.536483 9.971940 11.130989 9.553658 11.963320 12.193071 10.403664 9.581316 10.528278 8.469986 9.507216 6.309928 9.432293 4.752422 9.053509 5.020959 9.289402 2.506735 9.192419 4.347215 9.425239 0.000000 0.0892505 0.0837851 0.0471290 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= 283 284 288 288 288 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 121930 LenC2= 18025 LenP2D= 52680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.63D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 284 284 284 286 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2029.40121991518 -2029.32956776917 0.071652146014 -2029.72123244677 -0.391664677598 -2029.75702968847 -0.035797241709 -2029.95823379173 -0.201204103255 -2029.96336551188 -0.005131720151 -2029.96500080618 -0.001635294303 -2029.96526290022 -0.000262094034 -2029.96528286780 -0.000019967580 -2029.96545375870 -0.000170890900 -2029.96545727245 -0.000003513756 -2029.96545534514 0.000001927317 -2029.96545946900 -0.000004123860 -2029.96545963766 -0.000000168660 -2029.96545964177 -0.000000004113 -2029.96545964213 -0.000000000363 -2029.96545964220 -0.000000000070 -2029.96545964 17 2.023100650805e+03 -9.677990704107e+03 3.171278510507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. 3.45250893e-04 -7.23651956e-01 9.79647606e-05 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 17 17 8 8 7 7 6 6 6 6 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 0.014415734 0.041270512 0.014272920 -0.014459016 0.041251379 -0.014284489 0.005839932 -0.011207977 -0.067376148 -0.005825998 -0.011193247 0.067380667 -0.003894200 -0.008979012 -0.007332711 0.003904155 -0.008973083 0.007334571 -0.000653678 -0.002249878 -0.003730552 0.000656433 -0.002248414 0.003730694 0.010466767 -0.000859382 -0.007338718 -0.010466750 -0.000868908 0.007338976 -0.004449268 0.005050435 0.058962114 0.004441264 0.005037574 -0.058964468 -0.007348659 -0.021520790 0.005530794 0.007371405 -0.021513924 -0.005524902 0.008806819 0.019937062 -0.011445040 -0.008826883 0.019931249 0.011437767 -0.003884749 -0.012072928 -0.006011105 0.003898363 -0.012068080 0.006016889 0.000821017 -0.003039029 0.007263436 -0.000817949 -0.003041176 -0.007262381 -0.000001943 0.000981248 -0.006862282 0.000000238 0.000983570 0.006860985 0.002611371 -0.003663646 0.006980054 -0.002606434 -0.003669268 -0.006978757 -0.003195509 0.004187425 -0.005997255 0.003191035 0.004192730 0.005996806 -0.007180285 -0.019086800 -0.007135824 0.007199874 -0.019076960 0.007140171 -0.000057547 -0.002080123 0.001449603 0.002589758 0.000928604 -0.000119704 0.000059613 -0.002080352 -0.001449078 -0.002591531 0.000925725 0.000120166 -0.001436989 0.006500015 0.009458244 -0.002783590 0.001508851 -0.000937522 0.002782673 0.001512812 0.000937511 0.001430094 0.006498610 -0.009459883 0.002178144 0.004982586 0.007264074 -0.002182553 0.004978451 -0.007265537 -0.000361463 0.003429739 0.006135401 0.000357321 0.003428284 -0.006136084 -0.005063576 -0.004055673 0.001787694 0.005067222 -0.004050725 -0.001785865 0.001233505 -0.002721027 0.000922184 -0.001230952 -0.002722856 -0.000922292 -0.001500654 -0.000831420 -0.002626805 0.001501507 -0.000829163 0.002627535 0.001690708 0.001065321 0.002006834 -0.001692154 0.001063157 -0.002007380 -0.000191966 0.002529536 -0.000718514 0.000189344 0.002528966 0.000717206 0.067380667 0.013216377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2029.99471046616 -2029.99502801901 -0.000317552849 -2029.99502962276 -0.000001603757 -2029.99528512321 -0.000255500447 -2029.99528369961 0.000001423603 -2029.99528648875 -0.000002789140 -2029.99529066019 -0.000004171442 -2029.99529134455 -0.000000684365 -2029.99529134896 -0.000000004407 -2029.99529134915 -0.000000000186 -2029.99529134920 -0.000000000058 -2029.99529135 11 2.021810338617e+03 -9.756342858782e+03 3.211409487490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. (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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0.462272 0.473336 0.474298 0.479089 0.480254 0.484993 0.486374 0.498966 0.501836 0.519753 0.523579 0.535662 0.538459 0.552675 0.554855 0.572741 0.580234 0.583486 0.607764 0.616553 0.616713 0.619372 0.622672 0.649582 0.677746 0.679476 0.681802 0.682283 0.684294 0.691466 0.692488 0.702162 0.704584 0.718559 0.731973 0.744795 0.746789 0.763589 0.780844 0.780989 0.789967 0.808250 0.817329 0.836328 0.838555 0.848129 0.863200 0.876025 0.888869 0.902005 0.911200 0.920921 0.922670 0.926905 0.930556 0.937050 0.951165 0.956263 0.972840 0.974642 0.995259 1.000640 1.006102 1.027517 1.028663 1.047992 1.061266 1.073382 1.106136 1.108656 1.113301 1.113328 1.131694 1.135242 1.163261 1.168990 1.183103 1.190535 1.208249 1.225916 1.266834 1.272657 1.299383 1.300551 1.317793 1.328248 1.377880 1.410886 1.411583 1.436332 1.437834 1.480171 1.521638 1.711013 1.720746 5.868143 5.868144 5.899785 5.899787 5.902981 5.903016 8.800684 8.801061 22.251788 22.254356 22.438104 22.439685 22.481655 22.492471 22.493220 22.551212 22.551224 22.567708 22.571824 22.575130 22.632393 22.642790 22.642901 22.663091 22.687469 22.687654 22.736341 22.736751 22.765218 22.765226 31.493998 31.499433 41.570701 41.571872 217.702386 217.702795 137.016887 137.016887 29.117881 29.117883 22.045615 22.045691 15.957832 15.957852 15.956603 15.956605 15.958723 15.959059 15.954926 15.954932 15.954561 15.954569 15.954573 15.954575 15.954585 15.954587 15.954687 15.954687 15.954034 15.954058 15.953859 15.953899 15.958686 15.956881 21.398094 21.398094 20.479114 20.479114 20.497435 20.497435 20.497655 20.497655 2.420854 2.425075 2.097930 2.128291 1.854025 1.854056 2.162936 2.164049 1.688993 1.817627 1.619135 1.615597 1.615008 1.756035 1.893629 1.736022 1.662692 1.676474 1.481496 1.471316 1.636253 1.553818 1.567432 1.339552 1.383002 1.510640 1.210122 1.205008 1.292314 1.384557 1.452100 1.579014 1.436025 1.422183 1.347112 1.356498 1.176405 1.205210 1.198142 1.196426 1.604478 1.780387 1.296402 1.532480 1.072017 1.614242 1.139208 1.325791 1.333779 1.423952 1.958147 1.749431 1.661768 1.651762 1.365115 1.495419 1.481839 1.540696 1.521539 1.132593 1.307861 2.380255 2.380255 1.709310 1.719054 1.140467 1.140552 2.024762 1.984550 1.527907 1.533780 2.337304 2.314804 1.561841 1.563669 1.389975 1.390206 1.755653 1.763792 2.654039 2.654274 1.746737 1.833541 1.279209 1.354717 1.193723 1.249646 1.270684 1.695189 1.691011 1.154953 1.310745 1.284292 1.311401 1.439612 1.307620 1.293605 1.243720 1.204097 1.295233 1.370073 1.434677 1.375958 1.411111 1.332447 1.329242 1.329313 1.369848 1.256573 1.175546 1.143221 1.378988 1.296128 1.292307 1.285437 1.276465 1.340402 1.665972 1.835903 1.678387 1.201372 1.961185 1.384267 1.322101 1.374780 1.331612 1.300235 1.400219 1.301563 1.310452 1.401892 1.361820 1.359198 1.388431 1.405102 1.478311 1.347825 1.406066 2.139676 1.553607 1.888992 1.887348 1.839185 1.902726 1.523421 1.521050 1.475076 1.703269 1.603697 2.029862 2.110671 1.831897 1.942349 1.842248 2.105867 1.927716 1.585901 1.860412 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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 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97462 1.01034 1.08860 0.92829 1.80011 1.78589 1.80150 0.22799 0.22862 0.22736 0.88455 0.70882 0.90788 0.93294 0.64101 0.93337 0.74383 1.22402 0.97462 1.01034 1.08860 0.92829 1.80010 1.78591 1.80150 0.22799 0.22861 0.22737 0.88442 0.70900 0.90783 0.93272 0.64129 0.93330 1.13251 0.85921 0.97091 0.85888 1.06511 1.28663 1.02714 0.39366 0.46164 0.23439 1.13251 0.85921 0.97091 0.85888 1.06525 1.28651 1.02712 0.39369 0.46162 0.23437 1.15918 0.83113 0.82487 0.71570 1.14740 0.97430 0.98143 0.46390 0.13161 0.15585 1.15918 0.83113 0.82487 0.71570 1.14727 0.97442 0.98144 0.46372 0.13178 0.15586 1.17430 0.81424 0.72602 0.60852 0.85209 0.92736 0.87837 0.06496 0.20119 0.11909 1.17430 0.81424 0.72602 0.60853 0.85207 0.92738 0.87837 0.06491 0.20125 0.11908 1.17432 0.81425 0.73216 0.63531 0.88349 0.79742 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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 Cl Cl O O N N C C C C 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 -0.049745 -0.049746 -0.290078 -0.290077 -0.385359 -0.385358 -0.366156 -0.366158 -0.398471 -0.398478 0.244077 0.244077 -0.375411 -0.375409 -0.245926 -0.245927 0.501695 0.501697 -0.361650 -0.361650 -0.380368 -0.380369 -0.218369 -0.218369 -0.222188 -0.222187 -0.107116 -0.107116 0.196649 0.237968 0.196650 0.237966 0.254422 0.205863 0.205866 0.254423 0.297516 0.297515 0.205931 0.205929 0.268449 0.268448 0.230607 0.230607 0.243226 0.243226 0.256169 0.256169 0.258268 0.258268 0.00000 8.12767815e-04 -1.39258403e+00 1.78433133e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 -3.5396 0.0005 3.5396 -187.1835 -171.7302 -178.9004 -0.0075 15.4346 0.0086 -7.9122 7.5411 0.3710 -0.0075 15.4346 0.0086 0.1432 -434.2354 0.0191 0.0224 -146.7257 0.1135 0.0026 3.9353 -0.0211 -83.9401 -15051.0609 -12894.2538 -1476.5781 -0.5863 459.4121 -1.4594 1.0560 398.6729 1.1663 -4939.8970 -2434.0862 -2410.6477 0.5899 52.0036 -0.1015 0 -2029.9952913 9.012E-9 6.948E-6 -5.8824999,5.6066582,0.2758418,-0.005552,11.4752659,0.0064253 C01 [X(C22H22Cl2N2O2)] 0.0008128 -1.392584 0.0001784 @ -0.000002426 -0.000007484 -0.000006196 0.000002476 -0.000007547 0.000006252 0.000003183 0.000009189 0.000021669 -0.000004766 0.000008708 -0.000021017 -0.000013394 -0.000003304 -0.000001016 0.000013048 -0.000003132 0.000000426 0.000006435 0.000002244 -0.000002632 -0.000006215 0.000002493 0.000002598 -0.000000387 -0.000002900 0.000007316 0.000000381 -0.000003038 -0.000006654 -0.000000756 -0.000015405 -0.000038681 0.000004966 -0.000013941 0.000037300 0.000003717 0.000006486 0.000002900 -0.000004724 0.000006013 -0.000002519 -0.000008000 0.000000422 -0.000000215 0.000007753 0.000000462 0.000000251 0.000004558 -0.000002928 -0.000009423 -0.000004327 -0.000002855 0.000009420 0.000000689 0.000003050 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0.000000321 0.000002457 0.000002011 0.000000836 -0.000002078 -0.000002019 0.000000824 0.000002096 -0.000001145 0.000001376 -0.000002128 0.000001121 0.000001370 0.000002140 395.1535999999997 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000267666 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17582.inp" -scrdir="/scratch/" chk=000267666-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 000267666 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 35 35 16 16 14 14 12 12 12 12 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 2 0 0 0 0 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 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| 0.000088 0.000019 0.048066 0.011279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.603503e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2493.1277542961 340 784 340 109 109 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 50 50 50 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 0 0 395.1535999999997 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.459749 0.000000 8.991456 10.899661 0.000000 10.900568 8.991461 6.295556 0.000000 9.449372 11.729791 2.328132 5.284763 0.000000 11.730589 9.449373 5.284825 2.328134 4.751495 0.000000 11.515990 11.692087 3.437045 4.572608 2.520760 3.135081 0.000000 11.692572 11.515760 4.572693 3.437033 3.135141 2.520751 1.542549 0.000000 10.879022 12.426553 2.829904 5.537315 1.472481 4.505219 1.549287 2.586600 0.000000 12.427230 10.879022 5.537407 2.829913 4.505268 1.472481 2.586605 1.549291 3.972067 0.000000 8.500321 10.970746 1.275387 5.714774 1.391107 5.127531 3.311398 4.114002 2.496587 5.252525 0.000000 10.971627 8.500325 5.714749 1.275386 5.127441 1.391107 4.113884 3.311365 5.252404 2.496590 5.378179 0.000000 7.068612 10.521720 2.440312 5.943343 2.429961 5.876110 4.589020 5.073171 3.816631 6.145989 1.491678 5.781901 0.000000 10.522563 7.068617 5.943126 2.440314 5.875852 2.429957 5.072945 4.588928 6.145731 3.816628 5.781706 1.491678 6.027212 0.000000 6.119158 9.981866 2.887090 6.763979 3.688612 6.671555 5.648914 6.231439 4.967226 7.158827 2.478566 6.486526 1.365935 6.431342 0.000000 9.982687 6.119159 6.763634 2.887096 6.671186 3.688610 6.231168 5.648801 7.158492 4.967229 6.486194 2.478568 6.431185 1.365934 6.695758 0.000000 4.651043 9.766871 4.352181 7.492418 4.975524 7.736109 7.005948 7.430244 6.336272 8.301541 3.886452 7.336765 2.545947 7.146665 1.469108 7.143802 0.000000 9.767544 4.651044 7.491886 4.352187 7.735596 4.975521 7.429895 7.005793 8.301093 6.336271 7.336250 3.886453 7.146288 2.545946 7.143558 1.469108 7.403725 0.000000 4.102997 10.100206 5.330889 7.500782 5.385360 8.139097 7.536022 7.712476 6.838711 8.613974 4.579904 7.583335 3.092870 7.505385 2.549294 7.341811 1.425995 7.662570 0.000000 10.100796 4.103000 7.500189 5.330896 8.138556 5.385356 7.712103 7.535855 8.613494 6.838705 7.582776 4.579907 7.504959 3.092874 7.341501 2.549297 7.662496 1.425996 8.151007 0.000000 4.102654 9.508221 5.122970 8.544614 6.173574 8.672686 8.060639 8.595754 7.446386 9.372618 4.950661 8.268739 3.789067 7.865413 2.488324 7.792703 1.424532 7.806483 2.443112 7.866280 0.000000 9.508772 4.102651 8.543991 5.122975 8.672088 6.173572 8.595375 8.060466 9.372110 7.446389 8.268121 4.950660 7.864894 3.789065 7.792297 2.488322 7.806302 1.424531 7.866175 2.443110 8.155613 0.000000 2.793638 10.188262 6.683798 8.526960 6.784247 9.341949 8.920075 9.034955 8.241946 9.877503 5.981485 8.668165 4.497719 8.478558 3.833258 8.131218 2.468984 8.277101 1.407501 8.779197 2.824633 8.264626 0.000000 10.188653 2.793644 8.526228 6.683805 9.341302 6.784244 9.034532 8.919880 9.876941 8.241941 8.667470 5.981489 8.477960 4.497723 8.130697 3.833261 8.276792 2.468986 8.778973 1.407501 8.264482 2.824633 9.235380 0.000000 2.794191 9.598605 6.521877 9.468247 7.433935 9.817264 9.374475 9.808919 8.760199 10.554031 6.276121 9.281568 5.010094 8.804512 3.797628 8.546630 2.474217 8.414286 2.832598 8.516160 1.410150 8.545080 2.462553 8.746275 0.000000 9.598943 2.794186 9.467493 6.521881 9.816568 7.433933 9.808490 9.374275 10.553443 8.760200 9.280822 6.276121 8.803834 5.010093 8.546028 3.797626 8.413879 2.474217 8.515830 2.832596 8.544842 1.410150 8.746183 2.462553 8.776716 0.000000 1.821768 9.937012 7.172218 9.441705 7.673009 10.100102 9.734428 9.983115 9.087487 10.761488 6.687460 9.443338 5.271394 9.067373 4.297467 8.687318 2.829283 8.623093 2.427666 8.938704 2.422577 8.586398 1.411266 9.209378 1.407897 8.867197 0.000000 9.937276 1.821769 9.440902 7.172223 10.099385 7.673008 9.982666 9.734218 10.760877 9.087485 9.442560 6.687462 9.066663 5.271397 8.686668 4.297467 8.622633 2.829283 8.938328 2.427665 8.586094 2.422576 9.209228 1.411266 8.867129 1.407896 9.166738 0.000000 12.547005 12.391923 4.116549 5.320951 3.447069 3.596775 1.109636 2.184579 2.169186 2.880951 4.209252 4.785860 5.577807 5.739856 6.589124 6.987215 7.987581 8.170838 8.581584 8.355069 8.985849 9.398883 9.973766 9.671922 10.329843 10.596846 10.752388 10.697734 0.000000 11.024609 10.767035 2.911739 4.423663 2.719470 2.784188 1.106482 2.189932 2.158114 2.793428 3.035865 3.716812 4.285977 4.397534 5.152162 5.581626 6.513905 6.660328 7.181367 6.808515 7.449388 7.885257 8.545154 8.092774 8.777002 9.027729 9.241660 9.097843 1.781766 0.000000 12.392371 12.546839 5.321011 4.116603 3.596851 3.447070 2.184578 1.109635 2.880944 2.169190 4.785970 4.209263 5.740071 5.577764 6.987458 6.589077 8.171154 7.987492 8.355425 8.581468 9.399214 8.985755 9.672324 9.973624 10.597227 10.329720 10.698146 10.752244 2.497579 3.103632 0.000000 10.767604 11.024354 4.423810 2.911710 2.784268 2.719497 2.189935 1.106484 2.793427 2.158116 3.716986 3.035845 4.397834 4.285900 5.581984 5.152040 6.660767 6.513737 6.808970 7.181204 7.885732 7.449182 8.093279 8.544956 9.028254 8.776766 9.098380 9.241428 3.103637 2.590314 1.781767 0.000000 11.067021 12.759589 2.503610 6.442869 2.084983 5.173995 2.177649 3.523419 1.104248 4.760018 2.617569 6.008359 4.058878 6.747101 5.021641 7.801087 6.452536 8.839472 7.133071 8.994462 7.426141 9.965674 8.535301 10.197869 8.787199 11.073652 9.255624 11.158947 2.438748 2.499550 3.837553 3.827396 0.000000 11.473008 13.361357 3.830291 5.962037 2.102890 5.111755 2.195735 2.812603 1.106546 4.295519 3.348487 5.859123 4.505231 6.912295 5.744549 7.900332 7.041167 9.122157 7.391947 9.531923 8.224874 10.142878 8.772482 10.825390 9.493736 11.374494 9.713905 11.664530 2.557931 3.085799 2.663917 3.063534 1.794267 0.000000 13.362001 11.473079 5.962146 3.830305 5.111827 2.102893 2.812651 2.195741 4.295552 1.106546 5.859257 3.348500 6.912547 4.505254 7.900654 5.744585 9.122582 7.041212 9.532374 7.391989 10.143362 8.224930 10.825920 8.772534 11.375054 9.493799 11.665110 9.713967 2.663967 3.063604 2.557904 3.085806 4.919845 4.572470 0.000000 12.760322 11.067121 6.442949 2.503628 5.174034 2.084982 3.523427 2.177652 4.760017 1.104248 6.008468 2.617585 6.747354 4.058915 7.801424 5.021698 8.839937 6.452606 8.994968 7.133138 9.966204 7.426225 10.198473 8.535379 11.074274 8.787292 11.159603 9.255715 3.837589 3.827379 2.438788 2.499513 5.650712 4.919814 1.794269 0.000000 9.247285 11.891671 3.232839 5.082360 1.020699 4.985402 3.088146 3.234641 2.163178 4.644752 2.089598 5.174230 2.560355 6.028187 3.922817 6.690763 5.011792 7.813317 5.144424 8.381770 6.329618 8.627454 6.498105 9.595870 7.482260 9.816264 7.531705 10.236624 4.054364 3.427482 3.540364 2.627270 2.963198 2.384146 5.380917 5.115073 0.000000 11.892418 9.247272 5.082379 3.232837 4.985360 1.020699 3.234544 3.088114 4.644666 2.163175 5.174274 2.089593 6.028393 2.560340 6.691084 3.922802 7.813779 5.011773 8.382251 5.144405 8.628009 6.329600 9.596457 6.498086 9.816917 7.482241 10.237289 7.531686 3.540232 2.627167 4.054326 3.427499 5.114994 5.380816 2.384156 2.963204 5.402007 0.000000 6.960927 10.823160 3.389650 5.746622 2.608657 6.052863 4.879107 5.070392 4.080808 6.198553 2.229510 5.825040 1.098630 6.215246 2.156981 6.505990 2.852961 7.310499 2.858340 7.861560 4.250192 7.900007 4.226447 8.865433 5.279780 8.903060 5.246612 9.329493 5.920828 4.757411 5.614822 4.240180 4.540726 4.560148 7.060195 6.640428 2.287920 6.378926 0.000000 10.823946 6.960936 5.746364 3.389651 6.052583 2.608647 5.070140 4.878999 6.198269 4.080795 5.824814 2.229510 6.215211 1.098631 6.506108 2.156981 7.310829 2.852961 7.861930 2.858345 7.900484 4.250191 8.865969 4.226453 8.903692 5.279781 9.330146 5.246616 5.614564 4.239862 5.920752 4.757336 6.640142 7.059922 4.560164 4.540755 6.378704 2.287898 6.582815 0.000000 6.659318 9.897710 2.485189 7.148386 3.977273 6.724020 5.642039 6.439949 5.037037 7.289392 2.605792 6.680629 2.089340 6.510198 1.100243 6.887630 2.197386 7.246494 3.505140 7.233632 2.661696 8.015947 4.666188 7.973041 4.070701 8.697259 4.868695 8.661974 6.473919 5.013567 7.256466 5.945898 4.885441 5.925716 7.917085 8.047895 4.454883 6.576649 3.091075 6.397935 0.000000 9.898581 6.659314 7.148100 2.485198 6.723694 3.977275 6.439715 5.641949 7.289098 5.037047 6.680350 2.605795 6.510091 2.089339 6.887680 1.100243 7.246786 2.197386 7.233998 3.505141 8.016391 2.661692 7.973621 4.666189 8.697897 4.070698 8.662674 4.868694 7.256270 5.945577 6.473905 5.013452 8.047604 7.916798 5.925755 4.885501 6.576363 4.454873 6.397864 3.091075 7.242296 0.000000 4.951635 10.493933 5.240269 6.909748 4.828669 7.685862 7.021279 7.054750 6.300552 8.019801 4.279923 7.131624 2.822719 7.249474 2.798880 7.132180 2.191142 7.641480 1.095082 8.274649 3.442983 7.865440 2.158002 9.036453 3.927556 8.663262 3.414722 9.203043 8.088769 6.800738 7.608020 6.100942 6.726613 6.740803 8.972505 8.321328 4.414486 8.041927 2.220148 7.714048 3.880851 6.902921 0.000000 10.494594 4.951642 6.909247 5.240275 7.685405 4.828662 7.054411 7.021129 8.019379 6.300540 7.131165 4.279927 7.249172 2.822724 7.132007 2.798884 7.641542 2.191143 8.274773 1.095084 7.865678 3.442983 9.036782 2.158004 8.663705 3.927555 9.203518 3.414723 7.607678 6.100531 8.088655 6.800614 8.320882 8.972108 6.740831 6.726662 8.041533 4.414465 7.713799 2.220152 6.902690 3.880855 8.387503 0.000000 4.961563 9.459523 4.839231 8.800750 6.274964 8.652572 7.978083 8.673069 7.412490 9.402816 4.945861 8.370843 4.049366 7.892519 2.684076 7.933727 2.180842 7.893355 3.438182 7.764002 1.096171 8.373465 3.920801 8.123941 2.167432 8.714966 3.415336 8.585021 8.821616 7.281858 9.522088 8.076725 7.253765 8.269336 10.083462 10.091956 6.599900 8.480691 4.739497 7.775025 2.386557 8.296930 4.353989 7.647867 0.000000 9.460122 4.961557 8.800182 4.839236 8.652009 6.274963 8.672718 7.977926 9.402342 7.412498 8.370272 4.945860 7.892047 4.049363 7.933376 2.684073 7.893226 2.180842 7.763947 3.438181 8.373515 1.096171 8.124138 3.920801 8.715249 2.167432 8.585374 3.415335 9.521792 8.076277 8.821547 7.281656 10.091467 10.083006 8.269395 7.253851 8.480163 6.599885 7.774586 4.739496 8.296547 2.386552 7.647674 4.353990 8.718364 0.000000 2.918338 10.640477 7.498490 8.777768 7.317658 9.819163 9.471965 9.441281 8.789469 10.287871 6.675659 9.066771 5.185963 8.954340 4.726607 8.520016 3.462763 8.705817 2.180962 9.343199 3.918323 8.562884 1.093755 9.806769 3.448672 9.062779 2.177643 9.663446 10.547585 9.180413 10.005347 8.442312 9.175785 9.223730 11.281625 10.504473 6.893655 10.168306 4.709807 9.449014 5.640268 8.228439 2.493194 9.678988 5.014477 8.291186 0.000000 10.640805 2.918349 8.777014 7.498498 9.818512 7.317655 9.440851 9.471766 10.287299 8.789460 9.066064 6.675664 8.953729 5.185968 8.519468 4.726610 8.705471 3.462765 9.342940 2.180963 8.562689 3.918324 9.806721 1.093756 9.062813 3.448673 9.663537 2.177645 10.004926 8.441810 10.547429 9.180221 10.503852 11.281085 9.223778 9.175859 10.167718 6.893636 9.448468 4.709813 8.227824 5.640270 9.678635 2.493195 8.290935 5.014478 10.455246 0.000000 2.925875 9.624312 7.237423 10.338528 8.353398 10.602129 10.212458 10.713962 9.628904 11.408028 7.132596 10.078290 5.953673 9.490202 4.671599 9.207359 3.466631 8.933056 3.926053 8.900948 2.183825 9.034763 3.450964 8.978919 1.093488 9.114375 2.177487 9.080475 11.131114 9.553911 11.536870 9.972480 9.581217 10.403595 12.193660 11.963973 8.470004 10.528976 6.309928 9.507921 4.752427 9.433004 5.020960 9.054056 2.506736 9.289791 4.347215 9.192571 0.000000 9.624535 2.925867 10.337733 7.237426 10.601393 8.353395 10.713519 10.212249 11.407412 9.628906 10.077498 7.132595 9.489457 5.953671 9.206677 4.671596 8.932545 3.466630 8.900506 3.926051 9.034411 2.183824 8.978706 3.450963 9.114251 1.093488 9.080418 2.177486 11.536483 9.971939 11.130988 9.553657 11.963319 12.193070 10.403664 9.581315 10.528278 8.469985 9.507215 6.309928 9.432293 4.752421 9.053508 5.020959 9.289401 2.506734 9.192418 4.347216 9.425239 0.000000 C22H22Cl2N2O2 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 0 0 395.1535999999997 AuxInfo=1/0/N:7,8,19,21,20,22,15,16,23,25,24,26,13,14,9,10,17,18,27,28,11,12,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s3s5;s4s6;s11;s12;s13;s14;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s1s23s25;s2s24s26;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0892505 0.0837851 0.0471290 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= 24310 NPrTT= 121930 LenC2= 18025 LenP2D= 52680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.63D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 284 284 285 286 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2029.44860032437 -2027.80633878665 1.642261537720 -2029.25809942091 -1.451760634262 -2029.86891587137 -0.610816450460 -2029.92540650549 -0.056490634113 -2029.99144534872 -0.066038843232 -2029.99348023955 -0.002034890827 -2029.99473839065 -0.001258151106 -2029.99502303716 -0.000284646506 -2029.99508809662 -0.000065059463 -2029.99511525079 -0.000027154170 -2029.99524527451 -0.000130023716 -2029.99524958857 -0.000004314064 -2029.99524753369 0.000002054884 -2029.99525091721 -0.000003383526 -2029.99525124005 -0.000000322836 -2029.99525125731 -0.000000017259 -2029.99525125752 -0.000000000211 -2029.99525125759 -0.000000000075 -2029.99525125755 0.000000000045 -2029.99525126 20 2.021810460516e+03 -9.756343159044e+03 3.211409692974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 600000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.46D+03 2.33D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.72D+02 2.18D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.43D+00 1.70D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.72D-03 3.35D-03. 98 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 3.10D-07 4.06D-05. 6 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 6.42D-11 7.25D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.65D-14 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.770 0.463 504.679 -23.136 0.034 245.819 266.536 0.988 933.331 -60.454 0.091 548.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7031.500S Fri Mar 2 09:11:50 2018 -100.70968 -100.70968 -18.72708 -18.72708 -14.02928 -14.02928 -10.00004 -10.00004 -9.97764 -9.97764 -9.93744 -9.93744 -9.93606 -9.93606 -9.93117 -9.93117 -9.92988 -9.92988 -9.92897 -9.92897 -9.92767 -9.92767 -9.92414 -9.92414 -9.91886 -9.91886 -9.90052 -9.90043 -9.18869 -9.18869 -7.01441 -7.01441 -7.00082 -7.00082 -7.00033 -7.00033 -0.93978 -0.93966 -0.84404 -0.84205 -0.81938 -0.81938 -0.77677 -0.77675 -0.73371 -0.72991 -0.71895 -0.70071 -0.70070 -0.68444 -0.67276 -0.65650 -0.61194 -0.58823 -0.57800 -0.57395 -0.56613 -0.55299 -0.53958 -0.52208 -0.51996 -0.51576 -0.47503 -0.47493 -0.47005 -0.46814 -0.44006 -0.43186 -0.42909 -0.42880 -0.42361 -0.41715 -0.40880 -0.40250 -0.39754 -0.39709 -0.39301 -0.38366 -0.37054 -0.36842 -0.36427 -0.36287 -0.36232 -0.35431 -0.35123 -0.34559 -0.34051 -0.33668 -0.33044 -0.32925 -0.31905 -0.31822 -0.31802 -0.31000 -0.30721 -0.29975 -0.29412 -0.27488 -0.27488 -0.26172 -0.26102 -0.24923 -0.24923 -0.21816 -0.21588 -0.21140 -0.21098 -0.20279 -0.20245 -0.09840 -0.09825 -0.05883 -0.05881 -0.02469 -0.02405 -0.02020 -0.02020 0.03456 0.03658 0.04214 0.04463 0.08062 0.08602 0.08778 0.09248 0.09253 0.09499 0.10076 0.10480 0.11310 0.11345 0.12713 0.12829 0.13009 0.13582 0.13947 0.13997 0.14555 0.15008 0.15231 0.15589 0.15903 0.16301 0.16606 0.17910 0.18237 0.18288 0.19194 0.20294 0.20316 0.20941 0.21654 0.21920 0.22390 0.23990 0.24075 0.24212 0.24597 0.24958 0.25360 0.25783 0.25905 0.27056 0.27587 0.27699 0.28815 0.28817 0.29165 0.29201 0.30422 0.30624 0.30711 0.31125 0.31223 0.32197 0.32334 0.32492 0.33023 0.33676 0.33685 0.34195 0.34331 0.34504 0.34508 0.34512 0.36432 0.36579 0.36963 0.36966 0.37149 0.37836 0.38238 0.38831 0.39275 0.39481 0.39652 0.40660 0.40671 0.40898 0.41143 0.41485 0.41713 0.41948 0.42018 0.42313 0.42973 0.43848 0.43947 0.45882 0.46228 0.47335 0.47430 0.47909 0.48027 0.48500 0.48638 0.49896 0.50183 0.51975 0.52358 0.53567 0.53847 0.55267 0.55485 0.57275 0.58023 0.58348 0.60775 0.61655 0.61671 0.61937 0.62267 0.64960 0.67773 0.67947 0.68179 0.68227 0.68429 0.69148 0.69251 0.70217 0.70460 0.71856 0.73197 0.74479 0.74679 0.76362 0.78085 0.78099 0.78996 0.80825 0.81732 0.83634 0.83855 0.84813 0.86320 0.87605 0.88887 0.90201 0.91120 0.92092 0.92267 0.92691 0.93056 0.93705 0.95116 0.95627 0.97285 0.97464 0.99525 1.00064 1.00611 1.02751 1.02866 1.04800 1.06128 1.07338 1.10615 1.10865 1.11331 1.11332 1.13170 1.13524 1.16328 1.16901 1.18311 1.19053 1.20825 1.22592 1.26684 1.27266 1.29938 1.30054 1.31781 1.32825 1.37788 1.41090 1.41160 1.43634 1.43784 1.48018 1.52165 1.71101 1.72074 5.86814 5.86814 5.89978 5.89978 5.90298 5.90301 8.80068 8.80106 22.25179 22.25436 22.43811 22.43969 22.48166 22.49247 22.49322 22.55121 22.55122 22.56771 22.57182 22.57513 22.63239 22.64279 22.64290 22.66309 22.68747 22.68765 22.73634 22.73675 22.76522 22.76523 31.49400 31.49943 41.57070 41.57187 217.70239 217.70280 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 49 50 Cl Cl O O N N C C C C 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 -0.049752 -0.049753 -0.290083 -0.290083 -0.385468 -0.385465 -0.366145 -0.366151 -0.398393 -0.398398 0.244170 0.244169 -0.375418 -0.375420 -0.245956 -0.245955 0.501701 0.501701 -0.361606 -0.361603 -0.380413 -0.380413 -0.218375 -0.218377 -0.222176 -0.222176 -0.107103 -0.107102 0.196631 0.237937 0.196631 0.237937 0.254419 0.205845 0.205850 0.254420 0.297525 0.297526 0.205928 0.205930 0.268451 0.268451 0.230613 0.230613 0.243238 0.243237 0.256174 0.256174 0.258257 0.258257 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.049752 -0.049753 -0.290083 -0.290083 -0.087943 -0.087939 0.068423 0.068417 0.061871 0.061871 0.244170 0.244169 -0.169490 -0.169491 0.022495 0.022496 0.501701 0.501701 -0.130992 -0.130991 -0.137175 -0.137175 0.037799 0.037797 0.036080 0.036081 -0.107103 -0.107102 0.00000 1.91794720e-03 1.39259237e+00 -3.87957423e-05 1.92769737e+02 4.63317667e-01 5.04678718e+02 -2.31356078e+01 3.41245060e-02 2.45818844e+02 -7.0484 -4.4250 -0.0004 0.0006 0.0010 1.5906 3.6762 8.8479 10.6724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3807 7.4819 9.0754 17.1725 20.8602 28.8880 38.9649 59.4136 62.0999 64.2116 74.0145 90.3124 123.9817 152.8297 159.1152 176.9342 177.3329 192.0659 193.7382 211.3309 221.6142 232.9150 254.5097 294.1659 295.2224 330.2304 343.7106 343.8338 359.9960 394.1121 410.6257 410.6950 418.4908 447.2796 484.2243 491.9041 500.2316 506.7703 508.7072 512.9409 554.6322 626.6760 626.7372 630.7423 631.4063 676.1632 677.6330 702.2193 706.0988 726.4832 726.8725 758.1204 810.0770 820.7706 823.9831 824.4623 828.5806 829.4225 841.0819 864.3472 877.8469 878.3560 919.5662 942.5332 953.6231 953.6495 966.1187 966.1413 973.3181 998.0818 998.2269 1002.0045 1008.1409 1009.0502 1069.4843 1073.6312 1077.1662 1093.2272 1101.2863 1102.8202 1109.7949 1109.8924 1179.8050 1186.5231 1187.7556 1189.3330 1198.0664 1215.8778 1216.1654 1235.7780 1280.1194 1286.5852 1290.6040 1290.8793 1305.9159 1307.4312 1316.5978 1325.4534 1325.8026 1345.5421 1356.1780 1371.2491 1375.8627 1376.6776 1403.8461 1403.8504 1443.9118 1444.6382 1457.7425 1469.6653 1477.4974 1478.2711 1483.2714 1485.9896 1574.0096 1574.0156 1580.2472 1581.7219 1598.9183 1598.9566 1655.6893 1656.0544 2973.0347 2975.4142 3000.0634 3001.0516 3031.5770 3053.4879 3073.0517 3073.2398 3097.6309 3097.6396 3106.2120 3106.3298 3137.6711 3137.6946 3143.8897 3143.9120 3171.8247 3171.8459 3175.1815 3175.1948 3557.4522 3557.4922 11.0237 5.7955 4.1144 9.8789 5.2330 6.5871 4.6345 6.1347 7.1309 8.6538 5.8722 4.0136 2.7515 3.4867 3.9379 4.4359 4.3073 4.5966 3.2949 5.9647 5.9900 4.5268 5.4883 3.0502 4.1204 3.1687 4.0750 4.1381 3.6656 5.6881 2.8495 2.8743 5.6397 3.2740 1.7629 2.1667 4.0168 2.0893 1.5701 2.2590 2.2747 6.8881 6.9859 5.9379 6.3638 3.7651 4.0498 4.0797 4.1481 3.5286 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