Gaussian 09 GINC-KIMIK2070 CBGUSER 000298585 EM64L-G09RevD.01 18-Apr-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 252.24629999999985 0 1 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15617.inp" -scrdir="/scratch/" chk=000298585.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298585 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 32 16 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 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 14 5 40 4 6 7 20 11 12 13 8 9 10 8 21 22 9 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 17 41 18 42 19 43 19 44 45 1.8258 1.7681 1.4449 0.9775 1.5643 1.5415 1.5418 1.1182 1.5432 1.539 1.5433 1.5422 1.5406 1.5355 1.5322 1.1073 1.1073 1.5319 1.1072 1.1074 1.1082 1.1055 1.1058 1.1097 1.1004 1.1057 1.095 1.0949 1.0942 1.0945 1.0947 1.0952 1.0942 1.0949 1.0949 1.3965 1.3965 1.3988 1.0888 1.3995 1.0906 1.3995 1.0882 1.3989 1.0885 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 5 4 4 4 6 6 7 3 3 3 11 11 12 2 2 2 8 8 9 3 3 3 8 8 21 3 3 3 9 9 23 5 5 5 6 6 25 5 5 5 7 7 27 1 1 1 5 5 29 4 4 4 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 40 6 7 20 7 20 20 11 12 13 12 13 13 8 9 10 9 10 10 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 45 45 101.8437 111.0493 112.3972 112.3914 106.9927 108.9741 107.9484 107.9313 109.4007 111.6364 109.4029 109.1289 108.0646 109.1355 108.9459 110.3392 101.564 111.8929 111.3565 112.2349 111.7151 110.1633 110.1445 109.2235 109.7094 105.7052 111.5239 110.1139 110.1921 109.965 109.2517 105.6237 112.2811 108.9659 109.5904 109.3054 110.0908 106.4285 112.2918 109.5458 109.3379 109.8977 109.6823 105.8815 104.3579 112.4225 108.6788 112.4759 111.6056 107.3046 111.7778 111.1757 111.6232 107.1081 107.6078 107.3041 111.6793 111.6502 111.2157 107.6366 107.2016 107.2161 111.6198 111.1694 111.7952 107.302 107.6025 107.1073 121.016 117.6983 121.1863 119.251 120.7718 119.9738 119.2178 120.6572 120.125 120.1095 119.9208 119.9687 120.126 119.8509 120.0229 120.1071 119.9371 119.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 14 14 14 10 10 40 40 40 6 6 6 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 16 16 1 1 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 14 14 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 29 30 15 16 8 9 10 11 12 13 11 12 13 11 12 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 45 -153.7468 -31.571 87.06 62.3514 -121.23 -76.1347 47.074 166.2686 -59.1221 61.7717 -177.3246 177.5017 -61.6045 59.2991 59.2019 -179.9043 -59.0007 176.7245 55.1382 -61.0837 -58.0092 -179.5955 64.1826 58.9653 -62.621 -178.8429 -176.547 61.0876 -55.034 58.1833 -64.1821 179.6963 -58.802 178.8326 62.711 63.5621 -176.8015 -57.0203 -58.8433 60.7931 -179.4258 -177.4034 -57.767 62.0141 60.737 -59.8326 -179.5472 -178.211 61.2195 -58.4951 -60.3224 179.1081 59.3935 57.27 177.0419 -63.3153 -61.763 58.0089 177.6517 179.6811 -60.547 59.0958 71.7937 -49.4449 -165.532 -50.4819 -171.7205 72.1924 -176.9957 61.7657 -54.3214 -70.7118 166.8853 51.2696 50.764 -71.6388 172.7454 176.7992 54.3964 -61.2194 -38.5416 -160.6823 78.6487 -154.3807 83.4786 -37.1905 79.2934 -42.8473 -163.5163 54.9634 176.007 -67.4279 177.091 -61.8654 54.6997 -67.4777 53.5659 170.131 -55.4399 66.7634 -177.2251 67.0111 -170.7856 -54.7742 -177.4969 -55.2936 60.7178 176.6811 -2.6411 0.388 -178.9342 -176.3887 3.6188 0.0234 -179.9691 -0.435 179.9268 178.8928 -0.7455 -0.3892 179.7824 179.6033 -0.225 0.0747 -179.808 179.7128 -0.1699 0.3418 -179.7756 -179.8302 0.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12372 LenP2D= 38491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.03D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00132 0.00151 0.00259 0.00281 0.00373 0.00413 0.00514 0.00547 0.00665 0.01039 0.01754 0.01916 0.02009 0.02100 0.02101 0.02102 0.02109 0.02120 0.02127 0.02138 0.02298 0.03534 0.03747 0.03866 0.04184 0.04388 0.04684 0.04779 0.04852 0.04991 0.05046 0.05185 0.05295 0.05304 0.05347 0.05402 0.05446 0.05505 0.05508 0.05522 0.05900 0.05987 0.06555 0.07268 0.08068 0.08243 0.08299 0.08329 0.08462 0.08743 0.09264 0.11920 0.12401 0.13285 0.13986 0.14692 0.15247 0.15499 0.15828 0.15937 0.15979 0.15994 0.15999 0.16000 0.16001 0.16006 0.16009 0.16019 0.16036 0.16044 0.16133 0.16250 0.16508 0.16642 0.19570 0.20237 0.21130 0.21974 0.22030 0.23566 0.24389 0.24692 0.26652 0.26954 0.27428 0.27577 0.27951 0.28340 0.28396 0.28600 0.28793 0.28944 0.29446 0.30483 0.31799 0.32795 0.32833 0.32882 0.32907 0.32944 0.33073 0.33164 0.33230 0.33330 0.34013 0.34223 0.34251 0.34271 0.34276 0.34282 0.34320 0.34333 0.34530 0.34687 0.34758 0.34950 0.34995 0.35022 0.35315 0.37178 0.39091 0.41708 0.42224 0.45513 0.45802 0.46230 0.48229 0.51958 RFO step: Lambda=-3.51350211D-08. 1 2 0.00134910 0.00000095 0.00000072 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.59696 3.48112 2.81134 1.87081 2.98310 2.93585 2.93520 2.10800 2.93878 2.93538 2.93964 2.93720 2.92240 2.90441 2.92377 2.08800 2.09500 2.92732 2.10147 2.08793 2.09091 2.09722 2.09647 2.08994 2.08231 2.08385 2.08761 2.09030 2.09213 2.08951 2.08873 2.09069 2.09252 2.09075 2.08733 2.67718 2.67971 2.67092 2.06966 2.67010 2.06991 2.67273 2.07132 2.67329 2.07091 2.07009 1.79086 1.90520 1.98990 1.99157 1.84433 1.90098 1.86689 1.86063 1.91267 1.95873 1.91446 1.89815 1.87913 1.89890 1.90770 1.93182 1.80745 1.91181 1.91416 1.98772 1.95738 1.92896 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0.00035 0.00023 -0.00002 0.00014 0.00014 -0.00011 0.00005 0.00004 -0.00026 -0.00010 -0.00010 0.00051 0.00070 0.00060 0.00055 0.00074 0.00064 0.00067 0.00086 0.00076 0.00034 0.00013 0.00034 0.00053 0.00032 0.00052 0.00051 0.00030 0.00050 0.00010 -0.00002 -0.00003 0.00007 -0.00005 -0.00007 0.00013 0.00001 -0.00001 0.00012 0.00014 -0.00006 -0.00004 -0.00017 -0.00017 0.00000 -0.00001 0.00007 0.00001 0.00006 -0.00001 0.00005 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 0.00004 0.00003 -0.00004 -0.00003 0.00002 0.00004 3.59701 3.48121 2.81125 1.87081 2.98309 2.93581 2.93521 2.10801 2.93873 2.93540 2.93968 2.93733 2.92245 2.90431 2.92374 2.08801 2.09498 2.92740 2.10151 2.08790 2.09089 2.09720 2.09648 2.08993 2.08231 2.08382 2.08761 2.09031 2.09213 2.08954 2.08869 2.09069 2.09252 2.09075 2.08733 2.67719 2.67968 2.67088 2.06968 2.67010 2.06992 2.67276 2.07132 2.67326 2.07091 2.07008 1.79072 1.90523 1.98993 1.99161 1.84432 1.90090 1.86698 1.86055 1.91269 1.95870 1.91454 1.89828 1.87901 1.89882 1.90759 1.93189 1.80766 1.91181 1.91411 1.98761 1.95738 1.92905 1.91985 1.89528 1.90067 1.85867 1.95750 1.91553 1.93246 1.92349 1.88903 1.84225 1.95538 1.89837 1.90443 1.91883 1.90842 1.87668 1.96788 1.89113 1.90308 1.89151 1.93381 1.87357 1.98374 1.88158 1.83761 1.95039 1.89968 1.90652 1.95737 1.92331 1.93906 1.87347 1.88613 1.88161 1.95219 1.95085 1.92119 1.88742 1.87363 1.87522 1.93976 1.92445 1.95661 1.88077 1.88605 1.87326 2.15411 2.04148 2.08632 2.09541 2.10068 2.08693 2.09670 2.08660 2.09982 2.10257 2.08477 2.09572 2.10100 2.08491 2.09717 2.08413 2.09941 2.09965 -2.11552 0.05647 2.09014 0.73022 -2.46602 -1.45369 0.65345 2.79036 -1.05244 1.05847 -3.11183 3.03115 -1.14113 0.97176 0.99282 3.10373 -1.06657 3.06114 0.94353 -1.10401 -0.97560 -3.09321 1.14243 1.02901 -1.08860 -3.13614 -3.07731 1.06167 -0.96522 0.96038 -1.18383 3.07247 -1.04840 3.09058 1.06370 1.16112 -3.03613 -0.95182 -0.98597 1.09997 -3.09891 -3.04067 -0.95473 1.12958 1.03236 -1.08698 3.11371 -3.13163 1.03221 -1.05028 -1.08955 3.07430 0.99181 0.91549 2.99994 -1.19731 -1.16473 0.91972 3.00565 3.06411 -1.13463 0.95131 1.17123 -0.95361 -2.99609 -0.94812 -3.07295 1.16775 -3.14141 1.01694 -1.02554 -1.16456 3.02505 0.99106 0.94007 -1.15350 3.09569 3.09053 0.99695 -1.03704 -1.07627 3.07251 0.96543 -3.11082 1.03795 -1.06913 1.02316 -1.11125 3.06486 0.99613 3.10919 -1.11744 3.13303 -1.03709 1.01946 -1.13289 0.98017 3.03672 -0.97491 1.11845 -3.11339 1.16480 -3.02503 -0.97369 -3.11185 -1.01849 1.03285 3.10092 -0.02086 0.01531 -3.10647 -3.08622 0.06756 0.00295 -3.12645 -0.02030 3.13813 3.10163 -0.02312 -0.01644 3.14061 3.11287 -0.01327 0.00684 -3.13393 3.13149 -0.00928 0.01153 -3.13088 3.13756 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.005293 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 14 5 40 4 6 7 20 11 12 13 8 9 10 8 21 22 9 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 17 41 18 42 19 43 19 44 45 1.9034 1.8421 1.4877 0.99 1.5786 1.5536 1.5532 1.1155 1.5551 1.5533 1.5556 1.5543 1.5465 1.5369 1.5472 1.1049 1.1086 1.5491 1.1121 1.1049 1.1065 1.1098 1.1094 1.1059 1.1019 1.1027 1.1047 1.1061 1.1071 1.1057 1.1053 1.1063 1.1073 1.1064 1.1046 1.4167 1.418 1.4134 1.0952 1.413 1.0954 1.4143 1.0961 1.4146 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 5 4 4 4 6 6 7 3 3 3 11 11 12 2 2 2 8 8 9 3 3 3 8 8 21 3 3 3 9 9 23 5 5 5 6 6 25 5 5 5 7 7 27 1 1 1 5 5 29 4 4 4 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 40 6 7 20 7 20 20 11 12 13 12 13 13 8 9 10 9 10 10 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 45 45 102.6087 109.16 114.013 114.1084 105.6722 108.9181 106.9651 106.6062 109.5881 112.227 109.6905 108.7562 107.6663 108.7991 109.303 110.6854 103.5593 109.5385 109.6733 113.8879 112.1495 110.5213 110.0018 108.586 108.9103 106.4926 112.1641 109.7542 110.7159 110.199 108.239 105.5518 112.0457 108.7728 109.1128 109.94 109.3391 107.5194 112.7441 108.3581 109.0387 108.384 110.7962 107.3454 113.6759 107.8023 105.2822 111.7552 108.8311 109.2348 112.1413 110.1955 111.1045 107.3446 108.0687 107.8096 111.858 111.7761 110.0744 108.1398 107.35 107.4396 111.14 110.2659 112.1069 107.76 108.0594 107.3279 123.4273 116.9613 119.5378 120.0582 120.3632 119.5689 120.132 119.5533 120.311 120.4682 119.4487 120.076 120.3779 119.4599 120.1562 119.4122 120.2893 120.2985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 14 14 14 10 10 40 40 40 6 6 6 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 16 16 1 1 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 14 14 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 29 30 15 16 8 9 10 11 12 13 11 12 13 11 12 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 -121.1575 3.3041 119.8189 41.7604 -141.3806 -83.1614 37.5708 160.0046 -60.2235 60.7141 -178.2231 173.7462 -65.3162 55.7466 56.9547 177.8923 -61.0449 175.4193 54.1 -63.2119 -55.8702 -177.1895 65.4986 58.9904 -62.3289 -179.6409 -176.3246 60.8259 -55.3022 55.0181 -67.8314 176.0405 -60.0748 177.0757 60.9476 66.609 -173.8789 -54.4533 -56.4067 63.1055 -177.469 -174.1376 -54.6254 64.8002 59.2339 -62.198 178.4881 -179.3505 59.2177 -60.0962 -62.3404 176.2278 56.9138 52.5388 171.9709 -68.5128 -66.6493 52.7828 172.2991 175.6476 -64.9203 54.596 67.1046 -54.6482 -171.6667 -54.3244 -176.0772 66.9043 -180.0006 58.2466 -58.7719 -66.7234 173.3146 56.7755 53.8688 -66.0933 177.3676 177.0892 57.1272 -59.4119 -61.6948 176.0014 55.2804 -178.2684 59.4278 -61.2931 58.5846 -63.7192 175.5598 57.0543 178.1358 -64.0439 179.4792 -59.4393 58.381 -64.9392 56.1423 173.9626 -55.8638 64.0834 -178.3823 66.7341 -173.3188 -55.7845 -178.303 -58.3559 59.1784 177.6626 -1.2029 0.8805 -177.985 -176.8179 3.8809 0.1692 -179.1321 -1.1673 179.8012 177.7072 -1.3243 -0.9451 179.9443 178.3508 -0.7598 0.3932 -179.559 179.4186 -0.5337 0.6629 -179.3848 179.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.24629999999985 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.530726 0.000000 5.528590 3.694343 0.000000 6.949024 4.925465 1.564271 0.000000 2.661152 1.444929 2.993700 4.474482 0.000000 5.166626 3.063827 1.541516 2.580850 2.553014 0.000000 4.618471 3.075862 1.541783 2.580984 2.551586 2.509758 0.000000 4.034250 2.431742 2.543918 3.942385 1.542244 1.532161 2.960318 0.000000 3.291864 2.451304 2.541003 3.940243 1.540642 2.958292 1.531854 2.554216 0.000000 1.825781 2.309801 4.399662 5.932463 1.535521 3.911479 3.918787 2.541881 2.553777 0.000000 7.967105 5.897743 2.536192 1.543234 5.346713 3.019752 3.923652 4.403606 5.074592 6.712599 0.000000 7.156246 4.887245 2.567267 1.539021 4.890973 3.089102 3.087442 4.515417 4.514222 6.424930 2.511325 0.000000 7.625935 5.905735 2.536271 1.543289 5.346897 3.923456 3.021680 5.077632 4.402370 6.717440 2.498072 2.511473 0.000000 1.768111 4.254026 6.843835 8.329245 4.052990 6.593982 5.937164 5.317389 4.462261 2.790129 9.305299 8.713388 8.854939 0.000000 2.760615 5.003486 6.918716 8.399226 4.467950 6.924587 5.991679 5.696975 4.493486 3.291512 9.378853 8.971588 8.716285 1.396489 0.000000 2.715115 5.162689 8.079265 9.562270 5.173459 7.673886 7.212177 6.343667 5.768151 3.848121 10.500062 9.859353 10.170053 1.396500 2.433127 0.000000 4.052732 6.381493 8.222933 9.702767 5.830355 8.251884 7.319560 6.984719 5.831503 4.580131 10.648048 10.332694 9.946441 2.411612 1.398809 2.803267 0.000000 4.022173 6.507608 9.219258 10.723424 6.387257 8.890467 8.345281 7.522969 6.859446 4.996688 11.646780 11.110400 11.238802 2.411787 2.802888 1.399476 2.424734 0.000000 4.549415 7.026329 9.282034 10.785971 6.663165 9.144443 8.391928 7.800212 6.886118 5.294962 11.712993 11.323041 11.138491 2.783265 2.424725 2.424960 1.399481 1.398852 0.000000 5.803087 4.334180 1.118230 2.172510 3.306166 2.165434 2.165442 2.759287 2.754095 4.470987 2.728759 3.506333 2.727116 6.894734 6.784953 8.171978 8.001199 9.205188 9.129372 0.000000 6.102902 4.044908 2.186133 2.792862 3.502576 1.107316 3.480727 2.165845 3.969902 4.702114 2.616784 3.404350 4.205634 7.462860 7.776705 8.499400 9.060156 9.688755 9.938096 2.517543 0.000000 5.226202 2.813564 2.185857 2.839564 2.860998 1.107268 2.786172 2.172063 3.372944 4.275035 3.413852 2.748128 4.263122 6.821200 7.319667 7.816755 8.689343 9.112609 9.498318 3.092717 1.765211 0.000000 4.663630 2.827228 2.185645 2.839224 2.859689 2.785748 1.107194 3.372612 2.175012 4.282076 4.261838 2.745727 3.416538 6.163684 6.409128 7.346662 7.774570 8.561160 8.748089 3.092414 3.796433 2.604081 0.000000 5.289496 4.060743 2.186831 2.792692 3.501487 3.481017 1.107441 3.973481 2.166033 4.713587 4.206796 3.400639 2.618782 6.440227 6.297624 7.769818 7.550281 8.811541 8.716145 2.518629 4.339137 3.796676 1.764300 0.000000 4.187267 2.593820 3.496971 4.743096 2.172016 2.167579 3.939408 1.108226 3.498889 2.790161 5.037562 5.117051 6.013002 5.485511 6.072839 6.315076 7.323440 7.528681 7.970239 3.783554 2.505511 2.459140 4.156261 4.998970 0.000000 4.475308 3.373851 2.854637 4.269909 2.178040 2.175594 3.436387 1.105465 2.899066 2.739287 4.529995 5.142709 5.249718 5.459291 5.630366 6.518055 6.813457 7.565105 7.692556 2.614640 2.469599 3.085378 4.106149 4.282600 1.772903 0.000000 3.753902 3.390155 2.842796 4.258997 2.176292 3.424865 2.173091 2.893560 1.105779 2.754963 5.236356 5.134417 4.521140 4.546859 4.275350 5.908187 5.500248 6.844119 6.672018 2.598346 4.267396 4.098587 3.086604 2.470702 3.903244 2.805663 0.000000 2.891101 2.639410 3.499950 4.748268 2.176516 3.947646 2.173252 3.504722 1.109684 2.807024 6.016316 5.128460 5.039303 3.989848 4.008926 5.297434 5.341450 6.361911 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0.26252 0.49239 0.17142 0.51892 0.23694 0.51609 0.22363 0.51997 0.25085 0.51962 0.24912 0.51950 0.24977 2.3869 -1.7856 -1.3726 3.2817 -114.9892 -123.6518 -126.1732 2.7828 4.3297 0.1854 6.6156 -2.0471 -4.5684 2.7828 4.3297 0.1854 -76.7988 -32.7929 0.4336 -22.3976 -3.1385 -5.9453 13.1139 -3.7950 -5.5649 -2.4683 -10258.0061 -1022.4369 -618.4417 128.6465 155.8284 193.1089 18.7881 65.7458 15.4043 -1907.1565 -2046.2615 -269.2292 46.2335 28.7627 49.4055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.24629999999985 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124503 0.000000 5.725472 3.705226 0.000000 7.201840 4.946840 1.578589 0.000000 2.887001 1.487698 3.044617 4.545095 0.000000 5.458621 3.059632 1.553586 2.627091 2.571946 0.000000 4.762589 3.088708 1.553241 2.628222 2.577504 2.528026 0.000000 4.273090 2.481496 2.572924 3.997110 1.554297 1.547192 2.970182 0.000000 3.322506 2.496032 2.574415 4.000248 1.546469 2.962625 1.549071 2.532818 0.000000 1.903431 2.376469 4.459906 6.008571 1.536947 3.916299 3.960591 2.527152 2.584331 0.000000 8.229087 5.948773 2.560553 1.555133 5.430739 3.091955 3.970300 4.474706 5.127408 6.791666 0.000000 7.572366 4.925338 2.599984 1.553335 4.992275 3.148998 3.196627 4.599895 4.629369 6.526543 2.526806 0.000000 7.769568 5.923072 2.562541 1.555592 5.415940 3.974170 3.051192 5.131639 4.459407 6.806587 2.511294 2.527857 0.000000 1.842130 4.736381 6.528001 8.035055 4.046460 6.492692 5.602034 5.242098 4.079481 2.923577 8.990515 8.677513 8.374909 0.000000 2.876769 5.186949 6.110078 7.582059 4.155566 6.294686 5.301912 5.136328 3.854157 3.286587 8.452861 8.442753 7.763705 1.416702 0.000000 2.788009 5.892039 7.937294 9.438327 5.368374 7.860973 6.968768 6.568890 5.461827 4.138815 10.406728 10.035205 9.753626 1.418044 2.449225 0.000000 4.180255 6.597739 7.235976 8.652288 5.522896 7.522264 6.479634 6.387726 5.120335 4.639424 9.456783 9.621621 8.683560 2.451653 1.413392 2.823816 0.000000 4.119779 7.163853 8.828562 10.311631 6.484028 8.873282 7.894491 7.589042 6.412625 5.280811 11.233351 11.038760 10.491701 2.453345 2.825790 1.412954 2.442693 0.000000 4.679588 7.472786 8.528846 9.967974 6.555699 8.731544 7.691503 7.517069 6.278284 5.491198 10.811287 10.860778 10.017895 2.840269 2.454653 2.453422 1.414349 1.414645 0.000000 5.889332 4.363493 1.115505 2.165101 3.360492 2.160865 2.155752 2.771279 2.775761 4.545858 2.711123 3.520853 2.748655 6.394600 5.760223 7.811134 6.747491 8.561043 8.102418 0.000000 6.376025 4.035161 2.199548 2.841429 3.514810 1.104925 3.498960 2.168965 3.968340 4.693050 2.704169 3.446679 4.270022 7.327737 7.053957 8.688898 8.212370 9.653289 9.447907 2.514039 0.000000 5.605211 2.750518 2.195663 2.905525 2.845164 1.108627 2.812569 2.175924 3.372056 4.239979 3.521005 2.836435 4.324895 6.886825 6.882419 8.204480 8.187129 9.324372 9.323570 3.089739 1.773532 0.000000 4.934540 2.826582 2.194723 2.885526 2.890160 2.830725 1.112052 3.416457 2.196787 4.322674 4.330648 2.867070 3.421200 6.045967 5.970759 7.345243 7.218150 8.382860 8.336109 3.086399 3.842891 2.662007 0.000000 5.314724 4.070585 2.201692 2.855020 3.512993 3.499990 1.104883 3.967409 2.166045 4.744142 4.252208 3.538611 2.667627 5.908713 5.448722 7.240949 6.480695 8.036366 7.713441 2.501683 4.361364 3.835359 1.765297 0.000000 4.524846 2.671534 3.527840 4.807102 2.178759 2.187625 3.968430 1.106460 3.487273 2.736856 5.117370 5.219242 6.074928 5.627448 5.708661 6.846946 6.965701 7.929561 7.986212 3.785984 2.500869 2.486397 4.234770 5.010981 0.000000 4.555453 3.433669 2.846115 4.283503 2.185659 2.182365 3.385057 1.109802 2.820164 2.747766 4.564647 5.190029 5.256183 5.144737 4.789772 6.479237 5.898095 7.339097 7.094658 2.586123 2.486411 3.090634 4.095808 4.200663 1.787516 0.000000 3.636860 3.438014 2.833492 4.275500 2.168654 3.365078 2.171268 2.799974 1.109406 2.796232 5.219708 5.208091 4.563597 3.897166 3.306745 5.304265 4.427887 6.061692 5.706497 2.575475 4.192795 4.046857 3.097084 2.467653 3.808831 2.631607 0.000000 2.853578 2.711787 3.535631 4.819781 2.174974 3.967062 2.199831 3.491231 1.105947 2.823399 6.078123 5.278237 5.095046 3.616467 3.574863 4.902555 4.840401 5.881152 5.864533 3.790080 5.015014 4.197405 2.520625 2.508223 4.323790 3.824929 1.784791 0.000000 2.473812 3.369742 4.650312 6.228346 2.198143 4.231643 4.306257 2.785651 2.894552 1.101910 6.876851 6.976687 6.927657 2.747562 2.726687 3.989650 3.947870 4.910964 4.899244 4.465972 4.870815 4.793329 4.898310 4.966817 3.092763 2.545255 2.661769 3.248196 0.000000 2.438342 2.546878 5.054925 6.553210 2.161555 4.193899 4.736577 2.757114 3.518154 1.102725 7.213495 6.945560 7.523285 3.606289 4.161883 4.605345 5.447727 5.800151 6.159643 5.220498 4.842462 4.380430 4.966725 5.629343 2.503632 3.098899 3.812575 3.797017 1.797447 0.000000 8.235458 5.760994 2.881699 2.221222 5.358308 2.818155 4.356850 4.214387 5.371619 6.680584 1.104718 2.765968 3.497517 9.126641 8.703603 10.526796 9.775706 11.426900 11.094008 3.165984 2.146030 3.120918 4.606119 4.870489 4.638263 4.404270 5.552050 6.365819 6.825444 6.937188 0.000000 9.240735 6.896010 3.527345 2.197656 6.466240 4.134104 4.801029 5.560939 6.079297 7.860331 1.106140 2.792139 2.701253 10.007000 9.446646 11.423411 10.420588 12.236033 11.786122 3.699159 3.737017 4.420875 5.055653 4.934542 6.179547 5.670000 6.189094 6.968930 7.962950 8.289130 1.781160 0.000000 8.244949 6.291465 2.767284 2.209973 5.523525 3.372304 4.205104 4.499948 5.163305 6.745963 1.107105 3.504833 2.800868 8.798906 8.118553 10.211940 9.009075 10.929841 10.392898 2.449968 2.908713 4.078060 4.808015 4.401820 5.199360 4.316416 5.018920 6.162734 6.652223 7.220896 1.790182 1.788389 0.000000 7.122266 4.563718 2.866861 2.216842 4.808038 3.512225 2.880989 4.767332 4.316054 6.330897 3.510005 1.105721 2.810915 8.282945 8.142273 9.592334 9.344979 10.624148 10.521691 3.869150 4.088422 3.070109 2.251147 3.142629 5.427908 5.452320 5.037790 4.757942 6.881725 6.808012 3.802287 3.807475 4.384522 0.000000 7.525698 4.638859 2.888953 2.215501 4.864420 2.848161 3.621378 4.310448 4.851739 6.363588 2.782688 1.105310 3.509030 8.770143 8.651417 10.109949 9.896081 11.188858 11.100242 3.865328 3.016323 2.273737 3.213011 4.225006 4.715177 5.021778 5.502815 5.556070 6.884825 6.611476 2.563318 3.159910 3.797420 1.790345 0.000000 8.655289 6.011858 3.557116 2.194673 6.094091 4.163198 4.182391 5.654604 5.666835 7.627567 2.764515 1.106347 2.739308 9.732363 9.451568 11.091037 10.590224 12.068714 11.849356 4.343835 4.293467 3.865774 3.858154 4.343865 6.249992 6.188096 6.191204 6.283161 8.052622 8.046475 3.088912 2.571049 3.796825 1.782196 1.782889 0.000000 7.734877 6.244219 2.755496 2.210988 5.485912 4.223438 3.277142 5.169308 4.437810 6.738350 2.817618 3.505295 1.107315 8.107463 7.332637 9.481843 8.123743 10.097455 9.493780 2.480709 4.462045 4.812583 3.941240 2.774084 6.174930 5.061964 4.268519 5.112746 6.684807 7.524452 3.855760 3.118072 2.654554 3.810563 4.384125 3.784583 0.000000 8.855086 6.884329 3.527829 2.199140 6.457588 4.805022 4.110588 6.080828 5.552908 7.874055 2.687800 2.810023 1.106377 9.480095 8.856273 10.856332 9.746066 11.584396 11.087001 3.715837 4.942232 5.067328 4.347560 3.721553 6.963187 6.212547 5.665820 6.171124 8.002286 8.551753 3.702363 2.404011 3.071563 3.224029 3.806017 2.564797 1.788186 0.000000 7.437693 5.727388 2.899637 2.221085 5.351454 4.349547 2.796955 5.381715 4.227548 6.729198 3.495394 2.752446 1.104567 8.066340 7.529056 9.398326 8.461729 10.150139 9.737478 3.243382 4.873641 4.560012 2.993943 2.164708 6.356909 5.611559 4.457388 4.643114 6.939769 7.509398 4.382312 3.701887 3.847812 2.581085 3.802481 3.025629 1.790125 1.781039 0.000000 3.850817 0.989992 3.329187 4.357182 2.039633 2.912315 2.620827 2.848136 2.527314 3.233360 5.492866 4.141523 5.295046 5.405533 5.753870 6.588684 7.146598 7.830557 8.079698 4.169672 3.941936 2.404363 2.062585 3.573765 3.203609 3.839371 3.591086 2.728105 4.146337 3.517675 5.374153 6.353361 5.965552 3.667055 3.920580 5.200279 5.753481 6.202562 5.024607 0.000000 3.043425 4.673247 5.090846 6.545504 3.473027 5.375179 4.370762 4.330111 2.993934 2.935081 7.388599 7.480682 6.719785 2.185210 1.095216 3.445455 2.173690 3.920563 3.442145 4.686139 6.116153 6.038128 5.145484 4.510342 5.038675 3.927966 2.284783 2.926959 2.326117 3.937424 7.676892 8.373985 7.036982 7.244140 7.725942 8.470937 6.266599 7.808969 6.546223 5.150362 0.000000 2.878486 5.962170 8.448795 9.943223 5.692299 8.247208 7.444569 6.945795 5.960095 4.431836 10.946943 10.399310 10.349314 2.177815 3.440063 1.095351 3.919007 2.181384 3.446649 8.441639 9.098500 8.463729 7.680701 7.798834 7.098630 6.995624 5.976794 5.347618 4.499616 4.701512 10.995764 11.967457 10.837592 9.907320 10.398106 11.468297 10.173168 11.448254 9.958963 6.686893 4.349805 0.000000 5.049142 7.152477 7.239656 8.573291 5.947757 7.664975 6.604616 6.641315 5.387852 5.241706 9.287807 9.672608 8.479453 3.441051 2.173112 3.919885 1.096093 3.438434 2.180739 6.611664 8.276728 8.431882 7.453815 6.491211 7.305908 6.018531 4.530051 5.235563 4.440128 6.100238 9.685199 10.209110 8.738423 9.468380 10.020594 10.585852 7.802782 9.499764 8.322350 7.631448 2.492834 5.015072 0.000000 4.959084 8.062989 9.897259 11.381255 7.476409 9.906974 8.936007 8.599182 7.454705 6.225966 12.315942 12.070827 11.561578 3.442488 3.921643 2.172663 3.438738 1.095879 2.181688 9.650279 10.689909 10.320796 9.377810 9.076915 8.880258 8.373718 7.143913 6.878059 5.903751 6.648813 12.493472 13.320789 12.021326 11.626194 12.203994 13.104710 11.177932 12.653313 11.192565 8.745182 5.016402 2.504785 4.348782 0.000000 5.774729 8.546169 9.416253 10.820724 7.585748 9.679181 8.613013 8.485333 7.246466 6.541451 11.622789 11.777875 10.785366 3.935711 3.447418 3.446505 2.182488 2.182853 1.095444 8.916326 10.357442 10.318270 9.301004 8.561194 8.969988 7.989714 6.601069 6.850435 5.886422 7.201376 11.946397 12.576447 11.140379 11.456759 12.057320 12.741228 10.190773 11.831284 10.517109 9.137924 4.345658 4.352727 2.516177 2.517831 0.000000 0.7591088 0.1360008 0.1252403 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12503 LenP2D= 38958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.12D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1135.11264819166 -1135.24554366727 -0.132895475611 -1135.56777052226 -0.322226854989 -1135.56750822663 0.000262295631 -1135.57864452173 -0.011136295101 -1135.57932954420 -0.000685022471 -1135.57937408058 -0.000044536372 -1135.57938281172 -0.000008731146 -1135.57928715661 0.000095655110 -1135.57929019987 -0.000003043261 -1135.57929013348 0.000000066398 -1135.57929024928 -0.000000115807 -1135.57929025087 -0.000000001592 -1135.57929025116 -0.000000000286 -1135.57929025119 -0.000000000025 -1135.57929025120 -0.000000000018 -1135.57929025 16 1.131488020934e+03 -5.830996160016e+03 1.978624347186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. 9.39076712e-01 -7.02495772e-01 -5.40026916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 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 1 1 1 1 0.000370054 0.015647457 0.030410936 0.006013694 0.020834541 0.011155371 0.004446863 0.000961362 0.002146025 0.002216760 -0.004217334 -0.003422310 -0.000952616 -0.006955472 -0.016667246 0.003576111 0.000628557 -0.005612091 0.000857394 -0.006503569 -0.000080156 -0.001964838 0.001986258 -0.006062317 -0.006136774 -0.005732812 0.004198882 0.009120301 -0.001338350 -0.019081856 0.000856729 0.001599449 0.001045944 -0.000124142 0.001038386 0.000642008 0.000593029 0.000916917 0.001882935 -0.002874355 -0.001164971 -0.004045522 -0.002342661 -0.009445000 -0.002837963 -0.008696925 0.006357227 0.000727254 0.000933733 -0.009636625 -0.002600796 -0.008281691 0.005465518 0.000944843 -0.010694660 -0.003994881 -0.002097525 0.000074760 0.001759660 0.001965412 -0.002584234 0.000403255 0.000503975 -0.000853835 0.000376070 0.001289549 0.000673366 0.001704948 0.001166802 -0.002568761 0.001752100 -0.000043104 -0.002446546 -0.001074732 0.001434775 0.000439414 -0.003017366 -0.001256900 0.001710516 -0.000498734 -0.003101794 -0.000831654 0.002501753 -0.002242926 -0.000453343 -0.002522942 0.002547235 0.002566948 0.000418464 0.000913044 0.000722636 0.005690830 -0.001963416 0.006897869 -0.001259621 0.002758098 -0.002940177 -0.005607586 -0.005654833 -0.003015084 -0.001186318 0.006297517 -0.000215193 0.006610289 -0.001920065 0.006834580 -0.001713255 0.000765291 -0.002649459 -0.004954555 -0.006424201 0.007443603 0.000229217 0.001221123 -0.001926245 -0.001657480 0.005624240 0.008578730 -0.000342135 0.006154284 0.004681901 -0.001925486 0.001030821 0.002390240 0.002438291 0.000238080 -0.000520274 -0.005339652 -0.000840097 -0.004247129 0.002883284 -0.000159731 -0.004678636 -0.002114957 -0.000949597 0.030410936 0.005592493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.59864557148 -1135.59866239508 -0.000016823596 -1135.59866238857 0.000000006509 -1135.59866251844 -0.000000129869 -1135.59866252947 -0.000000011030 -1135.59866253112 -0.000000001650 -1135.59866253120 -0.000000000081 -1135.59866253120 -0.000000000002 -1135.59866253 8 1.130489154492e+03 -5.801104623050e+03 1.964084635139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.075793 -18.753172 -9.959896 -9.933480 -9.920957 -9.915061 -9.908716 -9.908023 -9.907429 -9.905717 -9.904802 -9.902739 -9.898410 -9.896159 -9.895272 -9.893039 -9.882396 -9.882153 -9.881824 -7.676564 -5.699986 -5.694838 -5.685670 -0.923077 -0.780103 -0.764808 -0.735898 -0.713217 -0.682127 -0.676546 -0.674726 -0.639542 -0.616287 -0.615001 -0.591010 -0.555094 -0.547440 -0.539170 -0.518137 -0.502428 -0.475406 -0.460236 -0.452396 -0.422824 -0.408603 -0.403172 -0.402433 -0.398257 -0.390812 -0.388181 -0.376456 -0.375769 -0.370856 -0.364829 -0.357157 -0.341965 -0.339546 -0.329213 -0.328618 -0.325324 -0.320193 -0.314060 -0.306881 -0.305470 -0.300434 -0.295102 -0.290055 -0.276273 -0.271648 -0.270873 -0.259076 -0.257003 -0.238165 -0.226653 -0.213923 -0.179164 -0.040631 -0.037526 0.019710 0.025749 0.041630 0.068188 0.073696 0.091939 0.095489 0.100059 0.101831 0.107037 0.112146 0.114065 0.121508 0.122948 0.129915 0.132638 0.137897 0.140393 0.144367 0.148304 0.152389 0.158327 0.159682 0.163819 0.165753 0.177208 0.180049 0.184222 0.186419 0.189834 0.196520 0.198653 0.199977 0.209446 0.217494 0.220220 0.225876 0.234889 0.238887 0.240582 0.243383 0.260277 0.265000 0.274083 0.281064 0.284683 0.290410 0.293112 0.297967 0.313711 0.318384 0.324595 0.331659 0.334669 0.341401 0.347803 0.352999 0.357224 0.361657 0.367738 0.372076 0.379364 0.383464 0.388745 0.393977 0.399285 0.406684 0.409343 0.411549 0.414219 0.416630 0.426014 0.438960 0.440415 0.445539 0.448431 0.453884 0.469200 0.481996 0.497645 0.503323 0.512600 0.520496 0.537397 0.549097 0.557282 0.569839 0.577557 0.585136 0.597374 0.605399 0.620676 0.640188 0.650295 0.672983 0.682645 0.693882 0.720412 0.741339 0.757712 0.779640 0.801384 0.812463 0.823665 0.845514 0.862846 0.880341 0.905886 0.928191 0.935564 0.947574 0.959155 0.962986 0.966359 0.985536 1.004490 1.020658 1.022852 1.036356 1.043093 1.049189 1.066877 1.077870 1.085629 1.101694 1.110813 1.117377 1.126800 1.127584 1.135492 1.151944 1.159388 1.188438 1.213005 1.217815 1.235129 1.258078 1.272187 1.277527 1.304717 1.317413 1.326821 1.332605 1.385214 1.412288 1.477930 1.494702 1.526841 1.753218 5.163012 5.181504 5.297361 7.510939 22.289170 22.447081 22.528777 22.546781 22.549430 22.613388 22.619747 22.639728 22.644985 22.648502 22.652057 22.675152 22.675741 22.689424 22.705924 22.729628 22.776302 41.553401 191.767757 121.096099 29.117852 15.961025 15.956305 15.955674 15.961134 15.956000 15.954886 15.956322 15.955324 15.956358 15.958905 15.956901 15.956021 15.956426 15.956848 15.956332 15.956366 15.956373 18.393187 17.453083 17.461225 17.473157 2.468178 1.523326 1.359561 1.516239 1.619733 1.516121 1.475867 1.547615 1.733390 1.321382 1.324925 1.696670 1.369629 1.454024 1.473146 1.569332 1.519882 1.252577 1.093547 1.145574 1.026628 1.205108 1.330874 1.207522 1.067096 1.048113 1.092173 1.241060 1.110749 1.271530 1.138049 1.261424 1.167542 1.133954 1.045818 1.137020 1.233066 1.134740 1.330016 1.194206 1.331187 1.405205 1.246970 1.353039 1.843540 1.438890 1.590375 1.463299 1.469224 1.378556 1.136090 2.188994 1.779997 1.417938 1.439544 2.079201 1.799538 1.763370 1.217354 1.109001 1.253487 1.530095 1.113929 1.232500 1.170212 1.131581 1.226218 1.192090 1.108873 1.317305 1.148797 1.277190 1.182168 1.095487 1.444910 1.375154 1.088183 1.316699 1.118131 1.167816 1.092904 1.158849 1.323216 1.090686 1.290060 1.182238 1.230018 1.384698 1.170944 1.063575 1.587521 1.386456 1.253085 1.389204 1.500134 1.543296 1.613429 1.381531 1.337055 1.651578 1.382052 1.504900 1.286085 1.175988 1.467221 1.471836 1.653704 1.544814 1.940969 1.540558 1.799194 1.733863 1.735403 1.599147 1.892253 1.652368 1.869606 1.460455 1.799866 1.385129 1.803080 1.746930 1.841622 2.284573 1.856356 2.098160 2.126637 2.388942 2.204459 1.866961 2.155834 2.199922 2.419721 2.314418 1.745479 2.177737 2.014363 2.330835 2.046889 2.122735 2.255105 1.911568 1.959722 2.113176 2.213363 2.102092 3.410330 2.170958 2.256106 2.129274 2.203560 2.470601 2.367847 2.181528 2.422657 2.376387 2.097885 2.399634 2.640166 2.716073 2.961309 2.742871 2.915570 2.954111 2.921650 3.071453 3.113017 3.021414 3.063142 3.079724 3.119459 2.983075 2.974061 2.990968 2.750528 2.886716 2.974399 2.654897 2.811186 2.753230 2.669207 2.787443 2.819686 2.617764 2.734887 2.637713 2.825030 2.691316 2.685261 2.750033 2.711237 2.686954 2.697195 2.728575 2.787319 2.923540 2.686230 2.761351 2.906705 2.954543 3.179601 2.938279 3.024067 5.071232 13.871255 13.857772 13.867084 29.785495 57.408407 57.420404 57.411627 57.407210 57.406649 57.411734 57.408038 57.392903 57.391453 57.397706 57.400405 57.396588 57.371035 57.392975 57.381397 57.392013 57.381513 105.846119 495.310162 1.130489154492D+03 PT8758.700S 2018-04-19T00:29:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O 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 H H H H 0.283781 -0.457704 0.035003 0.359821 0.427546 -0.524137 -0.522890 -0.525805 -0.508371 -0.835548 -0.767657 -0.780709 -0.766943 -0.176497 -0.230288 -0.292467 -0.228393 -0.211211 -0.243031 0.194776 0.220203 0.209915 0.194568 0.227692 0.224933 0.202291 0.197245 0.244992 0.262512 0.289270 0.220829 0.215373 0.214998 0.221627 0.224217 0.217718 0.215101 0.215781 0.219687 0.336193 0.244138 0.260280 0.229175 0.231264 0.230721 0.00000 -9.91506 -9.90872 -9.90802 -9.90743 -9.90572 -9.90480 -9.90274 -9.89841 -9.89616 -9.89527 -9.89304 -9.88240 -9.88215 -9.88182 -7.67656 -5.69999 -5.69484 -5.68567 -0.92308 -0.78010 -0.76481 -0.73590 -0.71322 -0.68213 -0.67655 -0.67473 -0.63954 -0.61629 -0.61500 -0.59101 -0.55509 -0.54744 -0.53917 -0.51814 -0.50243 -0.47541 -0.46024 -0.45240 -0.42282 -0.40860 -0.40317 -0.40243 -0.39826 -0.39081 -0.38818 -0.37646 -0.37577 -0.37086 -0.36483 -0.35716 -0.34196 -0.33955 -0.32921 -0.32862 -0.32532 -0.32019 -0.31406 -0.30688 -0.30547 -0.30043 -0.29510 -0.29005 -0.27627 -0.27165 -0.27087 -0.25908 -0.25700 -0.23816 -0.22665 -0.21392 -0.17916 -0.04063 -0.03753 0.01971 0.02575 0.04163 0.06819 0.07370 0.09194 0.09549 0.10006 0.10183 0.10704 0.11215 0.11407 0.12151 0.12295 0.12992 0.13264 0.13790 0.14039 0.14437 0.14830 0.15239 0.15833 0.15968 0.16382 0.16575 0.17721 0.18005 0.18422 0.18642 0.18983 0.19652 0.19865 0.19998 0.20945 0.21749 0.22022 0.22588 0.23489 0.23889 0.24058 0.24338 0.26028 0.26500 0.27408 0.28106 0.28468 0.29041 0.29311 0.29797 0.31371 0.31838 0.32459 0.33166 0.33467 0.34140 0.34780 0.35300 0.35722 0.36166 0.36774 0.37208 0.37936 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-0.12036 -0.02778 0.01287 0.00610 0.02532 -0.00283 0.00261 0.00046 -0.01581 0.00272 -0.00785 0.00569 0.00561 0.04735 0.00313 -0.01114 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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 0.74106 1.22732 0.97837 1.00714 1.07665 0.88503 1.79451 1.80197 1.79826 0.21122 0.21049 0.21139 0.65291 0.74339 0.69135 0.46308 0.67033 0.62500 1.13237 0.85942 0.94413 0.93137 1.17049 1.13480 1.12708 0.38962 0.42424 0.35136 1.17438 0.81406 0.72047 0.59435 0.85856 0.87156 0.86712 -0.01043 0.03226 0.03695 1.17442 0.81400 0.72426 0.50310 0.84782 0.84990 0.84973 0.01739 -0.04938 -0.06695 1.17452 0.81394 0.74428 0.45371 0.87836 0.79694 0.81405 -0.06127 -0.02966 -0.01449 1.17427 0.81413 0.71806 0.66304 0.87138 0.87832 0.91374 0.13159 0.12382 0.23275 1.17428 0.81411 0.71725 0.66432 0.86055 0.91630 0.88313 0.08385 0.27037 0.14493 1.17430 0.81411 0.72153 0.65006 0.85880 0.92577 0.87546 0.08617 0.23558 0.13825 1.17427 0.81411 0.71871 0.66352 0.88143 0.86960 0.91790 0.10988 0.11217 0.24040 1.17435 0.81405 0.71451 0.84687 0.83869 0.95699 0.84140 0.11750 0.31876 0.18119 1.17427 0.81424 0.72401 0.71361 0.90068 0.91818 0.88033 0.21608 0.24054 0.16431 1.17426 0.81425 0.72287 0.71592 0.90528 0.90038 0.89750 0.22552 0.19929 0.20376 1.17427 0.81424 0.72390 0.71519 0.91656 0.87177 0.91099 0.23885 0.15717 0.22830 1.17447 0.81403 0.74626 0.61322 0.88767 0.86646 0.80525 0.01871 0.04565 0.18789 1.17438 0.81407 0.75325 0.51928 0.93801 0.87438 0.80259 0.14623 -0.03487 0.19547 1.17440 0.81410 0.75438 0.53388 0.89727 0.91500 0.79600 -0.03438 0.18443 0.23931 1.17442 0.81413 0.75553 0.52535 0.91262 0.90222 0.78672 -0.02816 0.17022 0.23178 1.17443 0.81417 0.75767 0.51274 0.93452 0.88326 0.78175 0.14314 0.00994 0.19767 1.17441 0.81420 0.75506 0.52265 0.91991 0.89498 0.79032 0.06317 0.09522 0.20955 0.51479 0.30549 0.51666 0.26617 0.51399 0.27169 0.51561 0.29558 0.51616 0.25078 0.51243 0.26723 0.51238 0.29433 0.51327 0.30885 0.50902 0.23664 0.50894 0.22576 0.50836 0.20237 0.51323 0.26963 0.51101 0.27886 0.51112 0.27900 0.51286 0.27243 0.51272 0.26526 0.51059 0.27698 0.51111 0.27851 0.51093 0.27861 0.51351 0.26702 0.48924 0.17946 0.51719 0.25477 0.51396 0.23556 0.51615 0.25901 0.51575 0.25625 0.51573 0.25529 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 S O 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 H H H H 0.210535 -0.464879 0.040721 0.335708 0.429607 -0.521102 -0.529103 -0.480018 -0.501997 -0.804320 -0.746255 -0.759042 -0.751244 -0.159608 -0.182789 -0.274401 -0.244815 -0.209301 -0.239472 0.179723 0.217170 0.214315 0.188803 0.233058 0.220340 0.193283 0.177885 0.254341 0.265301 0.289279 0.217143 0.210128 0.209882 0.214712 0.222027 0.212426 0.210381 0.210469 0.219465 0.331294 0.228042 0.250483 0.224847 0.227999 0.228981 0.00000 7.93464540e-01 -9.60867326e-01 -5.78614223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0168 -2.4423 -1.4707 3.4921 -114.6682 -129.1151 -125.9072 3.5148 2.7535 -0.1515 8.5620 -5.8849 -2.6771 3.5148 2.7535 -0.1515 -82.8059 -72.9408 -1.4777 -16.0263 -25.4516 9.1800 6.6662 -12.3720 -17.2500 -8.7123 -9194.2000 -1527.9190 -677.4033 178.7172 28.9194 188.5824 -49.1847 75.1612 -43.3394 -1845.5699 -1845.0605 -349.8216 50.3853 52.1853 52.9631 0 -1135.5986625 7.27E-9 1.418E-5 6.3656031,-4.3752749,-1.9903281,2.6131578,2.0471426,-0.1126258 C01 [X(C17H26O1S1)] 0.7934645 -0.9608673 -0.5786142 @ 0.000032876 0.000017619 0.000015493 -0.000019595 -0.000010294 -0.000020825 0.000015906 0.000017686 -0.000003979 -0.000022978 0.000012761 -0.000022412 -0.000055551 0.000026875 0.000058129 -0.000006674 -0.000016613 0.000013626 0.000011389 -0.000020871 0.000010428 0.000015402 0.000004642 -0.000050384 -0.000018910 -0.000011024 0.000012390 0.000034184 0.000013003 -0.000042245 -0.000004640 -0.000003034 0.000018771 0.000013568 0.000016150 0.000011606 0.000012294 -0.000020480 0.000003333 -0.000024590 -0.000035291 0.000000764 -0.000010087 -0.000000271 -0.000006970 0.000002193 -0.000001971 -0.000010898 0.000002158 0.000013169 0.000007111 0.000015840 -0.000009478 -0.000020170 -0.000010755 0.000007964 -0.000002231 -0.000005838 -0.000004066 0.000001835 0.000004431 0.000011539 0.000005147 -0.000008269 -0.000001310 0.000003689 0.000010729 0.000001405 0.000004381 -0.000013294 0.000006128 0.000000522 0.000002790 0.000001001 0.000010705 0.000003841 0.000000981 0.000012671 0.000011444 -0.000001438 -0.000010525 0.000004310 0.000002815 -0.000009500 0.000011201 -0.000002013 0.000001384 -0.000013572 -0.000008321 0.000010398 0.000003980 -0.000004889 -0.000002666 0.000001192 0.000004942 -0.000000221 0.000001797 0.000000576 0.000006235 -0.000011626 -0.000004793 0.000001414 0.000000268 -0.000016509 0.000006373 -0.000005964 -0.000002218 0.000006268 0.000001150 0.000006328 0.000002254 -0.000003721 0.000002133 -0.000007269 0.000005022 0.000004200 -0.000000686 0.000002799 -0.000007892 0.000004671 0.000004307 0.000000262 -0.000004308 -0.000003808 -0.000001989 0.000000916 0.000002988 0.000004998 -0.000006939 0.000003750 0.000005720 -0.000000836 0.000008064 0.000001869 -0.000007448 252.24629999999985 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000298585 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24629999999985 0 1 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16653.inp" -scrdir="/scratch/" chk=000298585-Freq.chk nprocshared=4 mem=3GB #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 000298585 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 32 16 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 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000441 0.000115 0.098039 0.025811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.211576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.9321825336 250 572 250 76 76 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 45 45 45 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 0 252.24629999999985 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124503 0.000000 5.725473 3.705226 0.000000 7.201840 4.946840 1.578589 0.000000 2.887001 1.487698 3.044618 4.545095 0.000000 5.458621 3.059632 1.553586 2.627091 2.571946 0.000000 4.762589 3.088708 1.553241 2.628223 2.577504 2.528026 0.000000 4.273090 2.481497 2.572924 3.997111 1.554297 1.547192 2.970182 0.000000 3.322506 2.496032 2.574415 4.000247 1.546469 2.962625 1.549070 2.532819 0.000000 1.903430 2.376469 4.459905 6.008570 1.536946 3.916298 3.960590 2.527152 2.584331 0.000000 8.229087 5.948773 2.560553 1.555133 5.430739 3.091955 3.970300 4.474706 5.127407 6.791666 0.000000 7.572366 4.925338 2.599984 1.553336 4.992275 3.148998 3.196627 4.599896 4.629368 6.526543 2.526806 0.000000 7.769568 5.923072 2.562541 1.555591 5.415941 3.974169 3.051193 5.131639 4.459407 6.806587 2.511294 2.527856 0.000000 1.842130 4.736381 6.528000 8.035055 4.046459 6.492692 5.602034 5.242098 4.079481 2.923578 8.990515 8.677513 8.374909 0.000000 2.876769 5.186949 6.110078 7.582058 4.155566 6.294686 5.301912 5.136328 3.854157 3.286587 8.452860 8.442752 7.763705 1.416702 0.000000 2.788009 5.892039 7.937294 9.438327 5.368374 7.860973 6.968768 6.568891 5.461828 4.138816 10.406728 10.035205 9.753626 1.418044 2.449225 0.000000 4.180255 6.597738 7.235975 8.652287 5.522895 7.522264 6.479633 6.387726 5.120334 4.639425 9.456782 9.621621 8.683560 2.451653 1.413392 2.823816 0.000000 4.119780 7.163853 8.828563 10.311631 6.484029 8.873282 7.894491 7.589042 6.412626 5.280812 11.233351 11.038760 10.491701 2.453346 2.825790 1.412954 2.442693 0.000000 4.679587 7.472785 8.528845 9.967973 6.555699 8.731544 7.691502 7.517069 6.278284 5.491198 10.811287 10.860778 10.017895 2.840268 2.454653 2.453422 1.414349 1.414645 0.000000 5.889332 4.363492 1.115505 2.165101 3.360492 2.160865 2.155752 2.771279 2.775760 4.545858 2.711123 3.520853 2.748655 6.394600 5.760222 7.811134 6.747491 8.561043 8.102417 0.000000 6.376025 4.035161 2.199548 2.841428 3.514810 1.104924 3.498961 2.168965 3.968340 4.693050 2.704169 3.446679 4.270021 7.327736 7.053956 8.688897 8.212369 9.653289 9.447907 2.514039 0.000000 5.605211 2.750518 2.195663 2.905525 2.845164 1.108627 2.812569 2.175924 3.372056 4.239979 3.521005 2.836434 4.324895 6.886825 6.882419 8.204480 8.187129 9.324373 9.323570 3.089739 1.773532 0.000000 4.934540 2.826581 2.194723 2.885526 2.890160 2.830725 1.112052 3.416458 2.196787 4.322674 4.330648 2.867069 3.421200 6.045967 5.970759 7.345243 7.218150 8.382860 8.336109 3.086400 3.842891 2.662006 0.000000 5.314724 4.070584 2.201692 2.855020 3.512994 3.499990 1.104884 3.967410 2.166045 4.744141 4.252208 3.538611 2.667628 5.908712 5.448722 7.240948 6.480694 8.036366 7.713441 2.501683 4.361364 3.835359 1.765298 0.000000 4.524846 2.671535 3.527840 4.807102 2.178759 2.187624 3.968429 1.106459 3.487273 2.736856 5.117369 5.219241 6.074927 5.627448 5.708661 6.846946 6.965701 7.929561 7.986212 3.785983 2.500869 2.486397 4.234770 5.010981 0.000000 4.555453 3.433669 2.846115 4.283503 2.185659 2.182365 3.385057 1.109802 2.820164 2.747766 4.564647 5.190028 5.256182 5.144737 4.789772 6.479237 5.898095 7.339098 7.094658 2.586123 2.486410 3.090634 4.095807 4.200663 1.787516 0.000000 3.636860 3.438013 2.833492 4.275500 2.168654 3.365078 2.171268 2.799974 1.109406 2.796231 5.219708 5.208091 4.563598 3.897166 3.306744 5.304265 4.427887 6.061692 5.706496 2.575475 4.192795 4.046857 3.097085 2.467653 3.808831 2.631606 0.000000 2.853579 2.711787 3.535631 4.819781 2.174975 3.967063 2.199830 3.491232 1.105947 2.823399 6.078123 5.278237 5.095046 3.616467 3.574863 4.902555 4.840400 5.881153 5.864533 3.790080 5.015014 4.197405 2.520625 2.508223 4.323790 3.824929 1.784792 0.000000 2.473812 3.369742 4.650312 6.228346 2.198143 4.231644 4.306256 2.785651 2.894553 1.101910 6.876851 6.976687 6.927657 2.747563 2.726687 3.989650 3.947870 4.910964 4.899244 4.465971 4.870815 4.793329 4.898310 4.966817 3.092763 2.545255 2.661768 3.248196 0.000000 2.438342 2.546878 5.054925 6.553209 2.161554 4.193899 4.736576 2.757114 3.518153 1.102724 7.213495 6.945559 7.523285 3.606289 4.161882 4.605345 5.447726 5.800151 6.159642 5.220497 4.842462 4.380430 4.966725 5.629343 2.503632 3.098898 3.812574 3.797017 1.797446 0.000000 8.235458 5.760994 2.881699 2.221222 5.358308 2.818155 4.356850 4.214387 5.371619 6.680584 1.104718 2.765969 3.497517 9.126641 8.703603 10.526796 9.775705 11.426900 11.094008 3.165984 2.146030 3.120918 4.606119 4.870489 4.638263 4.404270 5.552049 6.365819 6.825444 6.937187 0.000000 9.240735 6.896010 3.527345 2.197656 6.466241 4.134104 4.801030 5.560940 6.079297 7.860331 1.106140 2.792139 2.701252 10.007000 9.446646 11.423412 10.420588 12.236033 11.786122 3.699160 3.737017 4.420875 5.055653 4.934543 6.179547 5.670001 6.189095 6.968930 7.962950 8.289130 1.781160 0.000000 8.244949 6.291466 2.767285 2.209973 5.523525 3.372304 4.205104 4.499949 5.163305 6.745963 1.107105 3.504833 2.800867 8.798906 8.118553 10.211940 9.009074 10.929841 10.392898 2.449969 2.908713 4.078060 4.808015 4.401821 5.199360 4.316416 5.018920 6.162734 6.652223 7.220895 1.790182 1.788390 0.000000 7.122266 4.563717 2.866861 2.216843 4.808038 3.512225 2.880990 4.767332 4.316054 6.330896 3.510005 1.105720 2.810915 8.282945 8.142273 9.592334 9.344979 10.624149 10.521691 3.869151 4.088422 3.070108 2.251147 3.142629 5.427908 5.452320 5.037790 4.757942 6.881725 6.808011 3.802287 3.807475 4.384523 0.000000 7.525699 4.638859 2.888954 2.215502 4.864421 2.848161 3.621378 4.310448 4.851739 6.363587 2.782687 1.105310 3.509029 8.770143 8.651416 10.109950 9.896081 11.188858 11.100241 3.865329 3.016323 2.273736 3.213010 4.225006 4.715177 5.021777 5.502815 5.556070 6.884825 6.611476 2.563319 3.159910 3.797421 1.790345 0.000000 8.655290 6.011858 3.557116 2.194674 6.094091 4.163198 4.182392 5.654605 5.666835 7.627567 2.764515 1.106347 2.739308 9.732363 9.451568 11.091037 10.590224 12.068715 11.849356 4.343836 4.293467 3.865774 3.858154 4.343866 6.249992 6.188096 6.191205 6.283161 8.052622 8.046475 3.088912 2.571048 3.796825 1.782196 1.782890 0.000000 7.734877 6.244219 2.755495 2.210987 5.485913 4.223438 3.277143 5.169308 4.437810 6.738349 2.817619 3.505295 1.107316 8.107463 7.332636 9.481843 8.123742 10.097455 9.493780 2.480709 4.462044 4.812583 3.941241 2.774084 6.174929 5.061964 4.268519 5.112746 6.684807 7.524451 3.855760 3.118072 2.654554 3.810564 4.384126 3.784584 0.000000 8.855086 6.884328 3.527829 2.199140 6.457588 4.805022 4.110588 6.080828 5.552908 7.874054 2.687800 2.810023 1.106376 9.480094 8.856273 10.856332 9.746065 11.584396 11.087000 3.715838 4.942232 5.067327 4.347559 3.721553 6.963186 6.212546 5.665820 6.171124 8.002286 8.551752 3.702363 2.404011 3.071563 3.224029 3.806017 2.564797 1.788186 0.000000 7.437694 5.727388 2.899637 2.221085 5.351454 4.349547 2.796956 5.381716 4.227548 6.729198 3.495394 2.752446 1.104568 8.066340 7.529056 9.398326 8.461729 10.150140 9.737477 3.243383 4.873641 4.560011 2.993943 2.164708 6.356909 5.611559 4.457389 4.643114 6.939769 7.509398 4.382313 3.701888 3.847812 2.581086 3.802481 3.025630 1.790125 1.781039 0.000000 3.850817 0.989992 3.329187 4.357182 2.039633 2.912315 2.620827 2.848136 2.527314 3.233359 5.492866 4.141523 5.295045 5.405532 5.753869 6.588684 7.146598 7.830557 8.079698 4.169672 3.941937 2.404363 2.062584 3.573765 3.203609 3.839371 3.591086 2.728105 4.146337 3.517674 5.374153 6.353361 5.965552 3.667055 3.920580 5.200279 5.753481 6.202561 5.024607 0.000000 3.043426 4.673247 5.090846 6.545503 3.473027 5.375179 4.370762 4.330111 2.993935 2.935081 7.388599 7.480681 6.719785 2.185210 1.095216 3.445456 2.173690 3.920564 3.442145 4.686139 6.116153 6.038128 5.145484 4.510342 5.038675 3.927966 2.284783 2.926960 2.326118 3.937424 7.676892 8.373985 7.036981 7.244140 7.725942 8.470937 6.266598 7.808968 6.546223 5.150362 0.000000 2.878486 5.962170 8.448795 9.943223 5.692299 8.247208 7.444568 6.945795 5.960095 4.431836 10.946943 10.399310 10.349315 2.177815 3.440063 1.095351 3.919007 2.181384 3.446648 8.441639 9.098500 8.463729 7.680701 7.798834 7.098630 6.995624 5.976794 5.347618 4.499616 4.701512 10.995764 11.967457 10.837592 9.907321 10.398106 11.468297 10.173167 11.448254 9.958963 6.686893 4.349806 0.000000 5.049142 7.152477 7.239655 8.573290 5.947757 7.664975 6.604615 6.641315 5.387852 5.241706 9.287806 9.672607 8.479452 3.441050 2.173113 3.919885 1.096094 3.438434 2.180740 6.611663 8.276727 8.431881 7.453815 6.491210 7.305908 6.018531 4.530051 5.235563 4.440128 6.100238 9.685198 10.209110 8.738422 9.468380 10.020594 10.585852 7.802781 9.499763 8.322350 7.631447 2.492833 5.015072 0.000000 4.959084 8.062989 9.897259 11.381255 7.476409 9.906974 8.936007 8.599183 7.454705 6.225967 12.315942 12.070827 11.561578 3.442488 3.921643 2.172663 3.438739 1.095879 2.181688 9.650278 10.689909 10.320796 9.377810 9.076915 8.880258 8.373718 7.143913 6.878060 5.903751 6.648813 12.493472 13.320789 12.021326 11.626194 12.203994 13.104710 11.177932 12.653313 11.192565 8.745182 5.016402 2.504785 4.348783 0.000000 5.774730 8.546169 9.416253 10.820724 7.585748 9.679182 8.613013 8.485333 7.246466 6.541452 11.622789 11.777875 10.785367 3.935711 3.447418 3.446505 2.182488 2.182853 1.095445 8.916326 10.357442 10.318270 9.301004 8.561194 8.969989 7.989714 6.601069 6.850435 5.886423 7.201376 11.946397 12.576447 11.140379 11.456759 12.057320 12.741229 10.190772 11.831283 10.517109 9.137924 4.345658 4.352727 2.516177 2.517831 0.000000 C17H26OS 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 0 252.24629999999985 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,6,7,8,9,10,3,14,4,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:45SOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s1s5;s4;s4;s4;s1;s14;s14;s15;s16;s17s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7591088 0.1360008 0.1252403 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= 14535 NPrTT= 71352 LenC2= 12503 LenP2D= 38958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.12D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1135.13961465053 -1135.25393577619 -0.114321125656 -1135.58198272161 -0.328046945424 -1135.58317006283 -0.001187341221 -1135.59722707654 -0.014057013713 -1135.59841382363 -0.001186747082 -1135.59847279055 -0.000058966919 -1135.59848290841 -0.000010117862 -1135.59878028809 -0.000297379679 -1135.59878465685 -0.000004368761 -1135.59878441469 0.000000242159 -1135.59878475803 -0.000000343343 -1135.59878476495 -0.000000006923 -1135.59878476584 -0.000000000883 -1135.59878476590 -0.000000000064 -1135.59878476590 0.000000000006 -1135.59878477 16 1.130488438240e+03 -5.801103641786e+03 1.964084236247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.35D+02 8.37D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 7.12D+01 2.37D+00. 135 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.18D-01 7.00D-02. 135 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 5.49D-05 5.88D-04. 65 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.42D-08 1.96D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.71D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.26D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 611 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.597 -15.686 191.784 5.666 10.354 145.665 401.641 -33.135 367.687 14.767 44.619 256.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5404.900S 2018-04-19T00:51:45.000+02:00 -88.07580 -18.75317 -9.95990 -9.93349 -9.92096 -9.91507 -9.90872 -9.90803 -9.90743 -9.90572 -9.90481 -9.90275 -9.89843 -9.89618 -9.89528 -9.89305 -9.88240 -9.88216 -9.88183 -7.67657 -5.69999 -5.69484 -5.68568 -0.92307 -0.78010 -0.76482 -0.73590 -0.71322 -0.68213 -0.67654 -0.67473 -0.63954 -0.61629 -0.61500 -0.59101 -0.55509 -0.54744 -0.53917 -0.51814 -0.50243 -0.47542 -0.46024 -0.45242 -0.42284 -0.40860 -0.40318 -0.40243 -0.39826 -0.39082 -0.38818 -0.37646 -0.37578 -0.37086 -0.36483 -0.35716 -0.34196 -0.33954 -0.32922 -0.32862 -0.32532 -0.32019 -0.31406 -0.30688 -0.30547 -0.30043 -0.29510 -0.29005 -0.27627 -0.27165 -0.27088 -0.25908 -0.25700 -0.23817 -0.22665 -0.21392 -0.17917 -0.04063 -0.03753 0.01971 0.02575 0.04163 0.06818 0.07368 0.09191 0.09548 0.10006 0.10182 0.10704 0.11214 0.11406 0.12150 0.12294 0.12990 0.13263 0.13787 0.14038 0.14437 0.14830 0.15239 0.15832 0.15968 0.16381 0.16574 0.17720 0.18005 0.18422 0.18641 0.18983 0.19651 0.19865 0.19996 0.20943 0.21750 0.22022 0.22587 0.23488 0.23888 0.24057 0.24338 0.26028 0.26499 0.27406 0.28103 0.28459 0.29039 0.29311 0.29796 0.31370 0.31834 0.32459 0.33167 0.33468 0.34142 0.34779 0.35299 0.35720 0.36164 0.36774 0.37205 0.37935 0.38347 0.38872 0.39398 0.39926 0.40669 0.40930 0.41155 0.41420 0.41663 0.42602 0.43895 0.44041 0.44552 0.44842 0.45387 0.46919 0.48198 0.49762 0.50330 0.51257 0.52048 0.53737 0.54908 0.55727 0.56982 0.57754 0.58507 0.59742 0.60541 0.62067 0.64019 0.65029 0.67304 0.68261 0.69389 0.72041 0.74124 0.75771 0.77964 0.80135 0.81246 0.82366 0.84548 0.86283 0.88033 0.90588 0.92820 0.93555 0.94758 0.95915 0.96296 0.96636 0.98556 1.00446 1.02070 1.02285 1.03636 1.04308 1.04919 1.06688 1.07787 1.08562 1.10169 1.11080 1.11737 1.12679 1.12756 1.13548 1.15194 1.15938 1.18843 1.21300 1.21779 1.23512 1.25808 1.27218 1.27751 1.30471 1.31743 1.32683 1.33259 1.38520 1.41228 1.47791 1.49468 1.52686 1.75321 5.16301 5.18148 5.29734 7.51094 22.28916 22.44707 22.52877 22.54677 22.54942 22.61337 22.61974 22.63972 22.64498 22.64849 22.65205 22.67515 22.67573 22.68942 22.70592 22.72961 22.77630 41.55340 191.76775 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 S O 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 H H H H 0.210689 -0.464860 0.040883 0.335570 0.429250 -0.521217 -0.529362 -0.479762 -0.501757 -0.804380 -0.746126 -0.759112 -0.751381 -0.159669 -0.182848 -0.274386 -0.244845 -0.209303 -0.239487 0.179680 0.217181 0.214351 0.188891 0.233125 0.220295 0.193262 0.177955 0.254307 0.265314 0.289293 0.217132 0.210143 0.209865 0.214722 0.222041 0.212440 0.210411 0.210508 0.219493 0.331299 0.228036 0.250511 0.224872 0.227999 0.228980 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 S O C C C C C C C C C C C C C C C C C 0.210689 -0.133561 0.220563 0.335570 0.429250 -0.089685 -0.107346 -0.066205 -0.069495 -0.249773 -0.108986 -0.109910 -0.110969 -0.159669 0.045188 -0.023875 -0.019973 0.018696 -0.010507 0.00000 8.36256669e-01 9.93480364e-01 4.49059475e-01 2.72597155e+02 -1.56860887e+01 1.91784231e+02 5.66579534e+00 1.03543783e+01 1.45665401e+02 -5.0282 0.0018 0.0019 0.0020 5.0913 13.2667 20.4865 35.4403 38.8722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0077 33.8851 38.7258 53.9144 64.2406 101.1424 135.5537 163.5561 177.2963 192.0467 198.7821 206.6929 214.6996 242.4782 254.3834 262.4554 267.2897 306.5265 324.4774 336.6974 371.0526 378.4488 391.8522 396.3207 404.3229 421.6640 442.3318 468.1011 479.7474 486.7431 508.7965 598.9150 611.9235 673.3821 687.1614 694.5365 715.4319 745.4097 752.1537 774.9628 814.0725 835.3431 841.4771 904.2571 911.4857 920.7965 924.5882 926.2752 935.6826 937.0001 960.0681 967.4041 974.4190 985.1135 988.3719 1006.0143 1017.3248 1020.6651 1046.9660 1062.7053 1071.4642 1076.3122 1086.4289 1102.5032 1123.9699 1144.5600 1156.0761 1170.6808 1184.5739 1202.1132 1206.4143 1232.4991 1236.0781 1249.4422 1268.7032 1279.3444 1296.9285 1301.9814 1305.8013 1309.7545 1328.2744 1333.9097 1351.2569 1369.8109 1373.0891 1376.0192 1377.1890 1403.3527 1422.2159 1428.1944 1445.9094 1457.0739 1458.4433 1460.0824 1466.4231 1468.0068 1471.4269 1478.4742 1489.0451 1489.2256 1498.1122 1582.1039 1590.9740 2916.9911 2947.9273 2965.7294 2967.7432 2968.8596 2973.8252 2974.9172 2982.3173 3032.0390 3037.6893 3040.3645 3045.0768 3048.0499 3056.7643 3061.1010 3066.3898 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