Gaussian 09 GINC-KIMIK2064 CBGUSER 000200684 EM64L-G09RevD.01 4-Nov-2017 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 285.64039999999983 0 1 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32260.inp" -scrdir="/scratch/" chk=000200684.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 000200684 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 6 33 17 18 9 13 14 6 7 9 22 8 12 10 23 24 11 25 26 27 28 11 29 30 31 32 15 16 17 34 35 18 36 37 19 38 20 39 40 41 42 43 21 44 21 45 1.7276 1.4473 0.9796 1.4424 1.4424 1.4994 1.5008 1.5013 1.5575 1.5388 1.5457 1.1172 1.5446 1.5237 1.5316 1.1104 1.106 1.5317 1.1086 1.1062 1.1123 1.1133 1.5334 1.1071 1.1065 1.1075 1.1071 1.4035 1.4031 1.5365 1.1107 1.1116 1.537 1.1113 1.1106 1.3972 1.0897 1.397 1.0954 1.1037 1.1041 1.1042 1.1038 1.3964 1.0892 1.396 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 6 17 9 9 13 6 6 6 7 7 9 2 2 2 5 5 8 5 5 5 10 10 23 6 6 6 11 11 25 4 4 4 5 5 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 15 4 4 4 17 17 34 4 4 4 18 18 36 12 12 19 12 12 20 3 3 3 13 13 40 3 3 3 14 14 42 15 15 21 16 16 21 1 1 19 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 33 18 13 14 14 7 9 22 9 22 22 5 8 12 8 12 12 10 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 17 34 35 34 35 35 18 36 37 36 37 37 19 38 38 20 39 39 13 40 41 40 41 41 14 42 43 42 43 43 21 44 44 21 45 45 19 20 20 109.9035 112.3017 111.0728 110.451 109.5376 110.766 109.7049 108.0137 110.9699 108.1929 109.1176 109.0054 108.7372 104.6092 112.0441 112.1584 109.9662 111.6503 108.8469 110.2522 110.3659 110.4638 105.0467 112.5123 108.6578 109.7531 109.907 109.8723 105.9184 110.0481 112.963 109.2639 109.8322 108.7543 105.8234 111.2594 109.947 109.8584 109.9056 109.978 105.7464 111.5338 109.9636 109.5574 110.0185 110.0161 105.5804 120.0321 120.2442 119.7211 108.6411 108.3187 112.9175 109.897 109.7687 107.261 108.5675 112.9742 108.3958 109.7654 109.7254 107.3707 120.4419 120.2942 119.2638 120.4821 119.3992 120.1186 110.5999 102.3707 108.9129 112.2927 111.7824 110.4547 110.6898 108.9161 102.3794 111.7303 112.2481 110.4578 118.6584 120.7084 120.6332 118.6439 120.6484 120.7076 118.9189 119.0288 122.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 D138 33 33 33 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 2 2 2 5 5 5 12 12 12 2 2 5 5 8 8 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 6 6 16 16 6 6 15 15 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 12 12 38 38 12 12 39 39 15 15 44 44 16 16 45 45 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 6 6 6 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 12 13 40 41 14 42 43 5 27 28 5 27 28 17 34 35 17 34 35 18 36 37 18 36 37 2 8 12 2 8 12 2 8 12 10 23 24 10 23 24 10 23 24 4 27 28 4 27 28 4 27 28 11 25 26 11 25 26 11 25 26 15 16 15 16 15 16 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 8 31 32 8 31 32 8 31 32 19 38 19 38 20 39 20 39 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 21 44 21 44 21 45 21 45 1 20 1 20 1 19 1 19 62.5855 -59.8268 -177.2809 -58.2268 -178.0498 64.9921 58.2295 -64.9852 178.0474 -77.5788 45.5726 163.0751 160.6726 -76.1759 41.3265 178.3526 59.01 -59.6312 -59.3672 -178.7099 62.6489 -178.0743 59.9286 -58.9352 59.275 -62.722 178.4141 -68.073 52.3255 176.5667 54.771 175.1695 -60.5893 173.6051 -65.9964 58.2448 -55.3017 -177.3839 67.8868 -177.409 60.5088 -54.2205 62.9112 -59.1709 -173.9002 177.0621 52.0955 -63.2815 -60.2146 174.8188 59.4418 58.9111 -66.0555 178.5675 68.843 -53.0933 -168.4867 -51.7113 -173.6476 70.9589 -177.1651 60.8986 -54.4949 -175.765 4.8126 -57.7616 122.816 67.627 -111.7954 57.2869 -64.7086 179.3131 178.491 56.4955 -59.4828 -65.7814 172.2232 56.2449 53.1158 -69.2195 175.1669 174.3411 52.0058 -63.6079 -69.4874 168.1773 52.5637 -55.6349 66.6688 -177.421 66.3845 -171.3117 -55.4015 -177.5917 -55.288 60.6222 -179.582 0.3735 -0.1566 179.7989 179.6121 -0.3992 0.1879 -179.8233 58.0641 171.7335 -63.4764 176.4141 -69.9166 54.8736 -65.8495 47.8199 172.6101 -57.9758 63.5959 -171.6846 65.9576 -172.4708 -47.7512 -176.2765 -54.7048 70.0147 0.0327 179.965 -179.9233 0.009 -0.0939 179.9835 179.9174 -0.0052 -179.9524 0.0631 0.1152 -179.8692 179.9829 -0.0327 -0.0945 179.8899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15931 NPrTT= 79118 LenC2= 14064 LenP2D= 44391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.43D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00392 0.00462 0.00482 0.00538 0.00583 0.00641 0.00718 0.00770 0.01114 0.01435 0.01727 0.01837 0.02013 0.02059 0.02086 0.02095 0.02114 0.02131 0.02135 0.02137 0.02140 0.03082 0.03499 0.03718 0.04091 0.04268 0.04378 0.04506 0.04748 0.04790 0.04865 0.04985 0.05079 0.05117 0.05351 0.05439 0.05514 0.05554 0.05748 0.06203 0.06298 0.06658 0.07494 0.08055 0.08091 0.08176 0.08333 0.08375 0.08647 0.08794 0.08878 0.08964 0.09127 0.09402 0.09884 0.10833 0.11621 0.11752 0.12051 0.12839 0.13181 0.13310 0.15143 0.15465 0.15558 0.15938 0.15998 0.16001 0.16023 0.16189 0.17088 0.17721 0.18949 0.19189 0.20279 0.21565 0.22018 0.23395 0.23738 0.25000 0.26056 0.26378 0.26942 0.27474 0.27579 0.27741 0.28052 0.28829 0.28952 0.29022 0.29511 0.30962 0.31693 0.31926 0.32168 0.32269 0.32413 0.32446 0.32499 0.32581 0.32591 0.32790 0.32845 0.32869 0.32906 0.32973 0.32978 0.33024 0.33083 0.33215 0.33242 0.33281 0.33295 0.33692 0.34569 0.34856 0.34884 0.35081 0.38175 0.38738 0.39096 0.41771 0.42134 0.45451 0.46164 0.46258 0.47892 0.51565 RFO step: Lambda=-1.33383416D-08. 1 2 0.00095904 0.00000039 0.00000019 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D132 D133 D134 D135 D136 D137 D138 3.45366 2.80548 1.86993 2.78112 2.78373 2.80699 2.80869 2.80999 2.97199 2.92792 2.92615 2.09907 2.94917 2.89789 2.91897 2.08708 2.10190 2.92261 2.09023 2.09277 2.11182 2.09093 2.92132 2.09746 2.09161 2.10108 2.09109 2.68136 2.67592 2.90533 2.09015 2.11639 2.90355 2.11570 2.09110 2.66809 2.07192 2.67099 2.06403 2.08379 2.10150 2.10102 2.08368 2.66079 2.06711 2.65797 2.06727 1.88436 1.91054 1.97030 1.95137 1.91788 1.93887 1.93904 1.85253 1.94851 1.87564 1.90532 1.91159 1.90380 1.84767 1.92069 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2.80711 2.80880 2.81008 2.97195 2.92794 2.92609 2.09908 2.94921 2.89781 2.91896 2.08708 2.10189 2.92259 2.09021 2.09277 2.11180 2.09095 2.92133 2.09745 2.09160 2.10109 2.09109 2.68135 2.67593 2.90532 2.09016 2.11636 2.90354 2.11568 2.09111 2.66810 2.07192 2.67099 2.06404 2.08380 2.10149 2.10102 2.08368 2.66076 2.06709 2.65795 2.06725 1.88435 1.91052 1.97028 1.95128 1.91772 1.93888 1.93907 1.85249 1.94851 1.87566 1.90531 1.91158 1.90386 1.84767 1.92065 1.96073 1.91743 1.95940 1.89004 1.91103 1.94430 1.91615 1.83879 1.97271 1.88561 1.89826 1.93561 1.90048 1.86800 1.97565 1.94079 1.88564 1.91042 1.88348 1.86339 1.93764 1.90666 1.92447 1.90322 1.92697 1.86318 1.94021 1.92625 1.90741 1.91178 1.93265 1.84325 2.09882 2.11473 2.06940 1.92297 1.91160 1.94038 1.90012 1.90715 1.88073 1.92266 1.94681 1.89911 1.90128 1.90999 1.88336 2.11565 2.10293 2.06461 2.11241 2.07091 2.09987 1.94418 1.84057 1.91352 1.93984 1.91045 1.91420 1.94019 1.91320 1.84124 1.91189 1.94138 1.91484 2.07105 2.10921 2.10293 2.07480 2.10632 2.10207 2.07802 2.08210 2.12307 1.15393 -0.94915 -3.01154 -1.00716 -3.11348 1.11012 1.01042 -1.10585 3.11680 -1.27730 0.88179 2.92123 2.83303 -1.29107 0.74837 3.09584 1.00616 -1.07034 -0.99626 -3.08593 1.12075 -3.07967 1.08986 -0.98585 1.00161 -1.11205 3.09543 -1.15782 0.93500 3.07736 1.02252 3.11535 -1.02549 3.09171 -1.09866 1.04370 -0.97373 -3.12761 1.15919 3.13443 0.98055 -1.01583 1.04565 -1.10823 -3.10461 3.13297 0.95731 -1.06432 -0.97530 3.13223 1.11060 1.09590 -1.07976 -3.10139 1.15648 -0.99204 -3.01385 -0.94102 -3.08954 1.17183 -3.10864 1.02603 -0.99579 -3.11887 0.04592 -1.03318 2.13161 1.11099 -2.00742 0.97945 -1.12005 3.12074 3.10261 1.00311 -1.03928 -1.15056 3.03313 0.99073 0.95774 -1.16724 3.09621 3.07829 0.95331 -1.06642 -1.15385 3.00435 0.98462 -0.95547 1.17792 -3.07929 1.14607 -3.00373 -0.97776 -3.09531 -0.96193 1.06405 -3.12267 0.01933 -0.00367 3.13833 3.12122 -0.01953 0.00243 -3.13832 1.01062 3.05764 -1.10845 3.10724 -1.12893 0.98816 -1.12608 0.92093 3.03803 -1.01870 1.09834 -3.06498 1.12196 -3.04419 -0.92432 -3.10592 -0.98888 1.13098 0.00222 -3.14152 -3.13978 -0.00033 0.00022 3.14153 3.14095 -0.00092 3.14068 0.00055 0.00122 -3.13891 3.14131 -0.00175 -0.00001 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004065 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.009720e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 6 33 17 18 9 13 14 6 7 9 22 8 12 10 23 24 11 25 26 27 28 11 29 30 31 32 15 16 17 34 35 18 36 37 19 38 20 39 40 41 42 43 21 44 21 45 1.8276 1.4846 0.9895 1.4717 1.4731 1.4854 1.4863 1.487 1.5727 1.5494 1.5485 1.1108 1.5606 1.5335 1.5447 1.1044 1.1123 1.5466 1.1061 1.1074 1.1175 1.1065 1.5459 1.1099 1.1068 1.1118 1.1066 1.4189 1.416 1.5374 1.1061 1.1199 1.5365 1.1196 1.1066 1.4119 1.0964 1.4134 1.0922 1.1027 1.1121 1.1118 1.1026 1.408 1.0939 1.4065 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 6 17 9 9 13 6 6 6 7 7 9 2 2 2 5 5 8 5 5 5 10 10 23 6 6 6 11 11 25 4 4 4 5 5 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 15 4 4 4 17 17 34 4 4 4 18 18 36 12 12 19 12 12 20 3 3 3 13 13 40 3 3 3 14 14 42 15 15 21 16 16 21 1 1 19 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 33 18 13 14 14 7 9 22 9 22 22 5 8 12 8 12 12 10 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 17 34 35 34 35 35 18 36 37 36 37 37 19 38 38 20 39 39 13 40 41 40 41 41 14 42 43 42 43 43 21 44 44 21 45 45 19 20 20 107.966 109.4659 112.8898 111.8055 109.8865 111.0893 111.0988 106.1421 111.6411 107.4661 109.167 109.5262 109.0799 105.8638 110.0472 112.3426 109.8594 112.2634 108.2942 109.4947 111.3997 109.7897 105.3513 113.0262 108.0351 108.7656 110.9034 108.89 107.0271 113.1997 111.2024 108.0398 109.4529 107.9111 106.7679 111.0222 109.2405 110.2652 109.0453 110.4066 106.7516 111.1652 110.3644 109.2881 109.5383 110.7304 105.6118 120.2539 121.1646 118.5684 110.1791 109.5248 111.1769 108.8702 109.2704 107.7576 110.1594 111.5463 108.8111 108.9343 109.4337 107.9081 121.217 120.4884 118.2946 121.031 118.6541 120.3149 111.3911 105.458 109.6378 111.1454 109.4595 109.6761 111.1643 109.6185 105.4959 109.5411 111.2333 109.713 118.664 120.8484 120.4875 118.8795 120.6835 120.437 119.0637 119.2964 121.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 D132 D133 D134 D135 D136 D137 33 33 33 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 2 2 2 5 5 5 12 12 12 2 2 5 5 8 8 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 6 6 16 16 6 6 15 15 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 12 12 38 38 12 12 39 39 15 15 44 44 16 16 45 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 6 6 6 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 12 13 40 41 14 42 43 5 27 28 5 27 28 17 34 35 17 34 35 18 36 37 18 36 37 2 8 12 2 8 12 2 8 12 10 23 24 10 23 24 10 23 24 4 27 28 4 27 28 4 27 28 11 25 26 11 25 26 11 25 26 15 16 15 16 15 16 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 8 31 32 8 31 32 8 31 32 19 38 19 38 20 39 20 39 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 21 44 21 44 21 45 21 45 1 20 1 20 1 19 1 66.0869 -54.4118 -172.575 -57.7092 -178.3923 63.6 57.8964 -63.3542 178.5836 -73.1711 50.5326 167.3907 162.315 -73.9812 42.8768 177.3696 57.639 -61.3349 -57.0743 -176.8049 64.2212 -176.4479 62.4486 -56.4819 57.3793 -63.7241 177.3454 -66.3351 53.573 176.3213 58.5877 178.4958 -58.7559 177.1448 -62.9471 59.8012 -55.7885 -179.1965 66.4211 179.5943 56.1864 -58.196 59.9158 -63.4921 -177.8745 179.5663 54.908 -60.9217 -55.8219 179.5198 63.6901 62.848 -61.8103 -177.64 66.2622 -56.8375 -172.6781 -53.9162 -177.0158 67.1436 -178.1139 58.7864 -57.0541 -178.7183 2.619 -59.2153 122.122 63.6389 -115.0238 56.1175 -64.1741 178.8069 177.7676 57.476 -59.543 -65.9245 173.7839 56.7649 54.8721 -66.8805 177.3957 176.3674 54.6148 -61.109 -66.1171 172.1302 56.4065 -54.7438 67.4889 -176.4302 65.6634 -172.1038 -56.023 -177.3514 -55.1187 60.9622 -178.912 1.1106 -0.2149 179.8076 178.8288 -1.1243 0.1441 -179.809 57.8994 175.1849 -63.5137 178.0259 -64.6887 56.6127 -64.5263 52.7592 174.0606 -58.3604 62.9355 -175.6049 64.2918 -174.4122 -52.9526 -177.9492 -56.6533 64.8063 0.1284 -179.995 -179.8937 -0.0171 0.0104 179.9965 179.9627 -0.0512 179.9471 0.0327 0.0701 -179.8443 179.9846 -0.1012 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.548217 0.000000 9.259981 7.101321 0.000000 7.681929 4.272567 2.860672 0.000000 6.776024 2.447139 5.252641 2.495211 0.000000 6.029214 1.447279 6.648181 3.865250 1.557480 0.000000 8.276306 3.016559 5.582356 2.975182 1.538778 2.548143 0.000000 6.709109 2.432403 7.799314 5.066457 2.572417 1.544598 2.966351 0.000000 6.663516 2.862685 4.262926 1.499364 1.545660 2.537360 2.541511 3.922479 0.000000 8.748516 3.613973 6.880501 4.401263 2.540243 2.973516 1.531639 2.534107 3.908263 0.000000 8.221835 3.036427 7.990045 5.294570 2.988219 2.558069 2.529895 1.531732 4.397597 1.533390 0.000000 4.505588 2.351278 6.910422 4.377726 2.556821 1.523650 3.909613 2.512872 3.021932 4.369594 3.889800 0.000000 7.356494 5.225400 2.449727 1.500840 3.129518 4.470633 3.853783 5.551630 2.473625 5.025917 5.957678 4.658472 0.000000 8.289559 5.055390 2.451378 1.501350 3.803159 4.985697 4.176852 6.314490 2.464796 5.682495 6.523589 5.385769 2.452282 0.000000 3.989767 3.680484 6.887844 4.693185 3.098888 2.536131 4.514283 3.134175 3.629706 4.836427 4.534955 1.403527 4.517255 5.822497 0.000000 3.990279 2.604522 7.588214 5.136218 3.658522 2.538431 4.942785 3.533952 3.705080 5.509009 4.866689 1.403063 5.545434 5.844261 2.427156 0.000000 8.718365 6.599804 1.442444 2.467320 4.447354 5.895550 4.810041 6.879037 3.815202 5.933416 7.081662 6.185358 1.536528 2.871019 5.992538 7.073755 0.000000 9.500840 6.469382 1.442351 2.466982 4.933825 6.286367 5.067021 7.494686 3.809386 6.486972 7.553696 6.737636 2.868991 1.537005 7.006746 7.304966 2.395842 0.000000 2.695831 4.774120 7.539249 5.658179 4.409880 3.824717 5.874687 4.411194 4.664251 6.231144 5.871125 2.430849 5.298371 6.622724 1.397157 2.807063 6.724664 7.787304 0.000000 2.697049 3.998297 8.187607 6.032711 4.822048 3.826341 6.212018 4.705739 4.723239 6.769830 6.132787 2.430808 6.203358 6.641539 2.807608 1.397014 7.709349 8.057923 2.442894 0.000000 1.727594 4.873993 8.148458 6.240463 5.101059 4.301623 6.580173 5.037184 5.107330 7.050823 6.532971 2.777995 6.074666 6.978657 2.402743 2.402145 7.533394 8.262954 1.396365 1.396023 0.000000 6.598833 3.395330 5.132416 2.728746 1.117238 2.179492 2.165543 2.846890 2.183670 2.791538 3.377729 2.771418 2.793590 4.186740 2.767091 4.064288 4.087183 5.119193 4.049230 5.031346 5.000006 0.000000 8.883982 4.011838 4.836289 2.600654 2.169050 3.504813 1.110406 3.978837 2.774840 2.182358 3.495863 4.715753 3.397130 3.777431 5.140382 5.778006 4.051832 4.368694 6.451813 6.973536 7.238595 2.476599 0.000000 8.680099 2.760798 5.907109 3.276915 2.183907 2.860030 1.106044 3.395549 2.744666 2.180319 2.832542 4.274248 4.457983 4.157735 5.139886 5.056601 5.374676 5.134584 6.462504 6.395896 6.975865 3.090072 1.758979 0.000000 6.555442 2.615708 8.744741 5.972361 3.517148 2.170319 3.949614 1.108569 4.698375 3.491539 2.175195 2.746813 6.497243 7.124961 3.484507 3.406344 7.880353 8.394068 4.557732 4.498254 4.958351 3.859849 5.008754 4.187981 0.000000 6.484460 3.382221 7.868455 5.318849 2.907306 2.182772 3.442647 1.106233 4.319130 2.860198 2.173000 2.711164 5.508441 6.681735 2.796272 3.913022 6.803170 7.762818 4.024934 4.872778 4.893319 2.738445 4.285678 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5.726028 7.910428 8.612924 6.455578 6.912714 7.206257 4.150250 4.369119 3.857782 2.537088 2.476593 6.057329 5.685852 2.499428 2.550235 1.767167 0.000000 7.719713 0.989525 7.417379 4.531455 2.704331 2.022236 2.710980 2.595250 3.334657 3.189739 2.637934 3.270357 5.617962 5.329247 4.526040 3.662940 6.859891 6.624982 5.732878 5.073441 5.934239 3.691145 3.720389 2.182852 2.875646 3.635543 3.894094 2.868001 4.099003 3.771487 2.113079 3.639733 0.000000 7.603150 5.216825 3.428439 2.128684 2.798497 4.184100 3.415994 4.952232 2.712045 4.322758 5.317051 4.506017 1.106059 3.395696 4.242741 5.620250 2.164955 3.855758 5.179245 6.366246 6.157611 2.180809 2.956221 4.266137 5.958953 4.679839 2.972731 3.755121 3.966574 5.059775 5.987536 6.087804 5.459284 0.000000 6.928280 5.590882 2.778768 2.160093 3.623659 4.775369 4.589140 5.907847 2.772423 5.750097 6.535989 4.668728 1.119945 2.742229 4.427635 5.427656 2.180477 3.311157 5.001054 5.912085 5.705182 3.290244 4.244060 5.183218 6.767976 5.744207 2.513559 3.697636 5.565572 6.542018 7.067350 7.417135 6.039160 1.798121 0.000000 7.756150 5.391569 2.767541 2.165033 4.271685 5.263222 4.989532 6.699282 2.767645 6.482639 7.173399 5.329583 2.743560 1.119580 5.713832 5.600724 3.302763 2.175003 6.307519 6.205216 6.520829 4.611642 4.703823 5.033059 7.435629 6.950800 2.711546 2.899534 6.725257 7.115017 7.323185 8.225679 5.765781 3.762558 2.576000 0.000000 8.795159 4.822613 3.431883 2.120550 4.000342 5.021314 4.213353 6.365040 2.672529 5.755565 6.499447 5.549792 3.390430 1.106563 6.252006 5.858891 3.855511 2.171791 7.122802 6.778491 7.341651 4.657175 3.918438 3.930867 7.114275 6.831811 3.217553 2.294501 6.235809 6.179730 6.441651 7.576970 4.913728 4.227425 3.754359 1.799953 0.000000 4.956346 4.185568 6.828178 4.661952 2.986904 2.774035 4.254467 3.025003 3.770816 4.413960 4.286094 2.189538 4.372814 5.909216 1.096413 3.438641 5.780481 7.000944 2.159423 3.919650 3.411789 2.297642 4.767314 5.058450 3.556858 2.367231 3.404285 4.600456 4.042081 5.507832 5.104438 4.797483 4.790584 3.691260 4.241375 5.899087 6.397479 0.000000 4.978122 2.245368 7.981214 5.355125 3.925840 2.756247 5.014360 3.818429 3.896829 5.665578 4.950094 2.163662 6.124176 5.874146 3.422863 1.092238 7.599124 7.400922 3.920254 2.179273 3.423373 4.561622 5.879494 4.871750 3.599175 4.460776 3.499357 3.610369 6.176013 6.559956 4.830898 5.788077 3.179992 6.133153 5.950223 5.688908 5.675355 4.338012 0.000000 9.190975 7.512221 2.060809 3.443199 5.211936 6.643645 5.595015 7.493383 4.655401 6.577802 7.750757 6.846237 2.191521 3.846073 6.496292 7.782364 1.102697 3.331885 7.143459 8.340087 8.034043 4.725233 4.812227 6.276661 8.500600 7.207790 4.807852 5.512319 6.196503 7.095818 8.360974 8.503252 7.727374 2.547607 2.484278 4.086704 4.887380 5.994971 8.272326 0.000000 9.865021 6.801963 2.121945 2.756856 4.547203 6.108179 4.462697 6.881887 4.122685 5.480971 6.814283 6.702589 2.177048 3.282118 6.656873 7.691799 1.112064 2.681580 7.592633 8.522740 8.460270 4.303040 3.494251 5.026418 7.943123 6.774580 4.685722 4.803368 5.266464 5.795445 7.302757 7.587516 6.800705 2.473889 3.099888 3.995305 4.078091 6.144464 7.994129 1.810636 0.000000 10.433625 6.630490 2.122712 2.752429 5.045723 6.467889 4.842899 7.531464 4.108494 6.201781 7.388773 7.148621 3.278815 2.177091 7.529662 7.798562 2.679455 1.111813 8.467721 8.710876 9.000358 5.331789 4.006281 4.861283 8.482143 7.771760 4.781928 4.231744 6.423056 6.395946 7.524216 8.334095 6.552615 4.071298 3.997737 3.096513 2.483417 7.332296 7.796705 3.667312 2.474190 0.000000 10.188702 7.260803 2.062452 3.443817 5.932143 7.194546 6.103349 8.474881 4.642080 7.572126 8.586954 7.566750 3.850737 2.191753 7.930450 7.965364 3.331871 1.102637 8.631897 8.665451 8.964247 6.234879 5.439486 6.062495 9.333062 8.727409 4.970738 4.677448 7.806047 7.910986 8.687341 9.600349 7.369850 4.889439 4.099399 2.480376 2.557460 7.914805 7.961620 4.111553 3.667926 1.810792 0.000000 2.925057 5.865752 8.034922 6.329351 5.176697 4.744770 6.608800 5.146100 5.461330 6.884901 6.587012 3.459468 5.850998 7.266120 2.184914 3.921915 7.196402 8.375407 1.093865 3.445947 2.177594 4.607541 7.084975 7.299783 5.287330 4.563570 4.650918 6.209669 6.525553 7.985443 7.299692 7.033209 6.687323 5.416662 5.256544 6.883059 7.837694 2.492639 5.014113 7.191198 7.838816 8.960607 9.118821 0.000000 2.928223 4.702290 9.049845 6.873695 5.789479 4.753060 7.144451 5.667883 5.566769 7.770131 7.058958 3.455334 7.269277 7.253466 3.917351 2.184621 8.740628 8.728751 3.445915 1.093953 2.175787 6.081067 7.899082 7.194984 5.332502 5.943277 4.734526 5.534778 8.046101 8.768613 7.133521 7.764091 5.667730 7.319049 6.723368 6.715899 7.277249 5.013538 2.522976 9.190507 9.377816 9.363170 9.174219 4.345211 0.000000 0.3215812 0.1643063 0.1233099 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= 252 252 253 254 254 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 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= 15931 NPrTT= 79118 LenC2= 13997 LenP2D= 44077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 252 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1325.80364127321 -1325.90077918599 -0.097137912780 -1326.16687582956 -0.266096643576 -1326.16987403396 -0.002998204391 -1326.19153608289 -0.021662048933 -1326.19224207192 -0.000705989034 -1326.19230717365 -0.000065101730 -1326.19231341812 -0.000006244467 -1326.19246096465 -0.000147546533 -1326.19246407233 -0.000003107681 -1326.19246284691 0.000001225419 -1326.19246462952 -0.000001782610 -1326.19246464203 -0.000000012504 -1326.19246464256 -0.000000000528 -1326.19246464258 -0.000000000028 -1326.19246464254 0.000000000042 -1326.19246464 16 1.321202140431e+03 -6.856789964968e+03 2.336279311584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. 3.91463387e-01 1.41802936e+00 -1.25762955e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028245080 -0.036463145 -0.006188805 -0.003351612 0.001768310 0.020673661 0.007596530 -0.017654566 -0.001758843 -0.009521893 -0.012756758 0.007827590 0.000262837 -0.003785679 -0.000312654 -0.004734894 -0.004570868 -0.008129612 0.009409251 -0.002319521 -0.006900795 -0.007127880 0.001883205 -0.005620807 0.006959461 0.004275995 -0.001920516 0.005086153 0.007423352 -0.000617792 -0.001746515 0.007341802 -0.003813194 0.007074714 0.007820980 0.000787868 0.003572645 0.012026958 -0.003689727 0.005341403 0.011114882 -0.000586081 0.002328211 0.002323721 -0.003644235 -0.000642322 0.004380174 0.011073989 -0.003897839 -0.006250575 -0.007457583 0.000638458 -0.005848047 0.009433947 0.001919833 -0.000315807 -0.006971526 -0.002092974 -0.000195707 0.004481678 0.012843952 0.016639536 0.003375722 -0.001064962 0.002595261 0.004710796 -0.003502569 -0.000814844 0.001970681 -0.000755868 0.001325934 0.003524018 0.000815470 -0.002416272 0.000573101 0.001911405 -0.000508469 -0.001160002 0.001443597 -0.003294958 -0.001289943 0.002300629 -0.000540732 -0.004863221 -0.001189158 -0.001838241 -0.001183744 0.000417534 0.000890090 0.000215998 0.000992867 0.001079597 0.002288441 -0.000854016 0.000127763 0.000692733 0.004415935 0.006962808 0.000950483 0.002384900 -0.002085803 0.001183460 -0.001139349 -0.002699225 0.003442974 -0.002063866 -0.003315410 -0.001829486 0.000019598 -0.000807719 -0.002230106 0.002035541 0.001067908 -0.003692552 0.000841961 -0.000630730 -0.003036173 -0.003583458 0.004695466 -0.004627982 -0.001683475 0.005840293 -0.003106443 -0.000014572 0.006072360 0.002971346 -0.000547195 0.005243365 0.005356392 -0.000825339 -0.002058476 -0.002705981 -0.002028052 -0.001728210 0.001802925 0.036463145 0.006526137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.20440298285 -1326.20441250880 -0.000009525950 -1326.20441247127 0.000000037527 -1326.20441256576 -0.000000094483 -1326.20441256863 -0.000000002870 -1326.20441256980 -0.000000001176 -1326.20441256982 -0.000000000022 -1326.20441256983 -0.000000000005 -1326.20441257 8 1.320483002977e+03 -6.810043055490e+03 2.313266491899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698824 -18.765475 -18.756418 -13.992796 -9.970381 -9.964865 -9.938372 -9.937068 -9.921051 -9.920862 -9.920463 -9.919893 -9.918022 -9.917726 -9.914889 -9.909613 -9.909360 -9.905135 -9.902761 -9.900015 -9.895148 -9.177851 -7.003536 -6.989920 -6.989603 -0.936820 -0.929903 -0.838623 -0.807228 -0.768081 -0.751415 -0.701939 -0.697069 -0.693211 -0.687502 -0.652780 -0.635719 -0.585830 -0.583594 -0.571749 -0.560708 -0.535579 -0.526555 -0.504144 -0.498926 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-0.76195 0.20868 0.34242 -0.57272 -0.97162 0.01973 -0.77585 -1.60580 0.05984 -0.41416 0.05981 -0.12095 0.22552 0.44568 -0.40899 -1.22753 0.31856 -1.27473 0.85592 -0.49362 0.07940 0.74596 -0.12405 -0.22138 -0.85766 -0.97445 -2.04424 1.22159 0.90597 -1.47451 0.55916 -0.46643 0.30475 2.03283 0.97166 0.20412 -0.01696 0.21178 -0.00115 0.09269 -0.03943 -0.24984 -0.07636 0.02560 -0.05258 0.03057 0.05956 0.14053 -0.03179 0.00080 0.02543 0.00396 0.01286 -0.00078 -0.00441 -0.00061 -0.05018 -0.06485 0.09689 -0.01372 0.00034 -0.01342 -0.05112 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74383 1.22403 0.97453 1.01047 1.08679 0.92795 1.79450 1.79019 1.80291 0.22830 0.22854 0.22735 0.81448 0.76060 0.92474 0.82222 0.73687 0.96712 1.13234 0.85941 0.94015 0.94081 1.27318 1.12469 1.04170 0.47986 0.34561 0.34720 1.13243 0.85935 0.95022 0.90118 1.28989 1.15827 0.95234 0.45928 0.38095 0.16096 1.15941 0.83086 0.82897 0.77036 0.98609 1.12248 0.89661 0.17306 0.29329 0.03691 1.17434 0.81397 0.71984 0.60173 0.84806 0.86729 0.89835 0.02340 0.02631 0.13314 1.17449 0.81369 0.73187 0.61037 0.89850 0.88710 0.71063 0.03602 0.02191 -0.03005 1.17428 0.81416 0.72000 0.63801 0.91181 0.85925 0.89035 0.20167 0.06390 0.19023 1.17430 0.81411 0.72203 0.64574 0.90426 0.85488 0.90140 0.17884 0.08397 0.21000 1.17432 0.81408 0.72739 0.67348 0.80418 0.90636 0.92246 0.05740 0.18335 0.15175 1.17429 0.81425 0.72194 0.62596 0.86853 0.89265 0.89433 0.09781 0.14544 0.17337 1.17430 0.81424 0.72154 0.63147 0.86550 0.88416 0.90545 0.06988 0.14624 0.20731 1.17438 0.81383 0.75111 0.44945 0.82926 0.84793 0.91231 0.04728 -0.00951 -0.21002 1.17432 0.81418 0.73299 0.61233 0.89780 0.90555 0.83493 0.08509 0.17460 0.10351 1.17433 0.81418 0.73395 0.60619 0.87675 0.90124 0.85718 0.06140 0.18275 0.13199 1.17436 0.81401 0.75014 0.53964 0.83984 0.85753 0.92209 0.19338 0.13872 0.15458 1.17438 0.81400 0.75257 0.56657 0.81683 0.84974 0.94613 0.12147 0.11604 0.22857 1.17441 0.81414 0.74365 0.61740 0.86557 0.89663 0.82424 0.09831 0.16976 0.12227 1.17441 0.81414 0.74380 0.61670 0.90652 0.90888 0.77073 0.12369 0.17256 0.09085 1.17437 0.81406 0.75104 0.53691 0.83167 0.86310 0.92432 0.10614 0.12797 0.10943 1.17438 0.81406 0.75180 0.53134 0.84686 0.85876 0.91109 0.18373 0.09882 0.03504 1.17451 0.81398 0.75002 0.65829 0.80330 0.77881 0.94775 0.11864 0.07086 -0.00090 0.51786 0.27939 0.51077 0.23917 0.51379 0.30198 0.51171 0.24907 0.51427 0.27854 0.51189 0.27154 0.51283 0.26006 0.51329 0.29260 0.51464 0.27377 0.51489 0.29753 0.51391 0.26640 0.48751 0.17854 0.51593 0.28229 0.50882 0.29337 0.50938 0.29761 0.51407 0.27503 0.51672 0.25615 0.50990 0.19380 0.51583 0.26987 0.51216 0.30046 0.51220 0.29860 0.51583 0.27013 0.51215 0.23519 0.51189 0.23516 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065422 -0.484955 -0.244864 -0.098032 -0.106410 0.145469 -0.463648 -0.489521 -0.414769 -0.408583 -0.420080 0.393989 -0.335293 -0.339962 -0.384294 -0.386308 -0.326384 -0.322278 -0.239014 -0.205875 -0.115253 0.202751 0.250064 0.184223 0.239219 0.207189 0.216570 0.227106 0.194112 0.211589 0.187579 0.219692 0.333950 0.201783 0.197804 0.193015 0.210895 0.227131 0.296295 0.214299 0.187373 0.189200 0.214037 0.252655 0.252954 0.00000 4.48304873e-01 1.58901670e+00 -2.13486459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1395 4.0389 -0.5426 4.2315 -155.1278 -137.9737 -123.8547 1.7262 1.8145 -1.5404 -16.1424 1.0117 15.1307 1.7262 1.8145 -1.5404 75.6741 130.6799 7.5870 19.1017 91.8625 33.3771 34.9945 10.0668 13.2422 1.5852 -7667.9100 -3661.2860 -864.8453 -191.9502 -124.5743 -297.9466 14.5413 -120.2961 19.1794 -2039.3447 -1201.3329 -711.5076 -74.2632 -28.2509 -108.2137 0 -1326.2044126 5.36E-9 1.073E-5 -12.0014814,0.7521494,11.249332,1.2834064,1.3490186,-1.1452405 C01 [X(C17H24Cl1N1O2)] 0.4483049 1.5890167 -0.2134865 @ 0.000002863 -0.000008867 -0.000003727 0.000017096 -0.000006009 0.000006105 0.000003742 0.000009231 -0.000011203 0.000015815 0.000032955 -0.000012482 0.000000081 -0.000004961 0.000009667 -0.000008422 -0.000022461 -0.000012122 -0.000003011 0.000016969 0.000013398 0.000002689 0.000013161 0.000009572 -0.000039998 0.000014069 -0.000007375 0.000002042 0.000001575 0.000000397 -0.000011576 -0.000012574 0.000004855 0.000004624 0.000012427 0.000001810 0.000004353 -0.000028007 -0.000016094 0.000011770 -0.000031137 0.000000808 0.000007693 0.000005170 0.000013144 0.000009005 -0.000008040 -0.000006516 -0.000003015 0.000014434 -0.000001063 -0.000000901 0.000012714 -0.000002732 -0.000017762 -0.000029006 -0.000011701 -0.000019102 -0.000028313 0.000007296 0.000029160 0.000027664 0.000001381 -0.000002061 -0.000000555 -0.000002322 -0.000006077 -0.000001039 0.000000646 -0.000006522 0.000000994 -0.000002653 -0.000000636 -0.000000331 0.000003924 -0.000002432 -0.000002769 0.000003331 0.000009404 -0.000000131 0.000008781 0.000001441 -0.000008892 0.000009029 -0.000005777 0.000008845 0.000007574 -0.000006012 0.000000740 0.000006581 -0.000001540 0.000000983 0.000008356 -0.000011912 0.000001734 0.000010802 -0.000012947 -0.000007871 0.000002488 -0.000002369 0.000005867 -0.000006315 0.000006076 0.000011781 -0.000008082 0.000007639 0.000006579 -0.000005681 0.000000337 0.000001020 -0.000000688 -0.000000659 -0.000000222 0.000002051 0.000000946 -0.000006640 0.000004053 0.000001909 0.000005322 -0.000009301 0.000001536 0.000003634 -0.000004378 0.000004669 0.000000092 -0.000005410 0.000004614 0.000001275 -0.000007186 0.000002826 0.000003620 0.000004962 0.000010399 -0.000005031 -0.000003976 285.64039999999983 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200684 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-558.inp" -scrdir="/scratch/" chk=000200684-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 000200684 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000705 0.000153 0.089105 0.025578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.935419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.0891273773 266 612 266 83 83 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 0 285.64039999999983 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752037 0.000000 9.556927 7.242763 0.000000 7.879379 4.352144 2.912792 0.000000 6.945422 2.497640 5.339604 2.533035 0.000000 6.183643 1.484593 6.757112 3.913040 1.572708 0.000000 8.455555 3.053175 5.635584 3.007660 1.549387 2.574411 0.000000 6.852820 2.480792 7.876758 5.099971 2.567434 1.560635 2.970764 0.000000 6.834354 2.972429 4.312830 1.485394 1.548454 2.573791 2.562789 3.946337 0.000000 8.936596 3.658065 6.937301 4.448327 2.569045 3.021685 1.544650 2.551112 3.943416 0.000000 8.385227 3.068190 8.068571 5.347359 3.007828 2.591467 2.547338 1.546581 4.445930 1.545894 0.000000 4.650366 2.408376 7.045549 4.432470 2.580435 1.533499 3.944009 2.532434 3.055143 4.424778 3.927752 0.000000 7.708720 5.342376 2.485987 1.486297 3.149551 4.544118 3.795245 5.566263 2.476473 4.971967 5.946734 4.797797 0.000000 8.413668 5.134300 2.482973 1.486981 3.832264 5.017541 4.238379 6.347620 2.461386 5.753755 6.595922 5.399683 2.433876 0.000000 4.109016 3.753153 7.066539 4.784945 3.145527 2.560767 4.565907 3.127220 3.671305 4.895890 4.561164 1.418916 4.703679 5.861128 0.000000 4.113211 2.681529 7.723431 5.188512 3.696197 2.569873 4.997277 3.598261 3.758771 5.589284 4.941087 1.416035 5.705924 5.851646 2.437240 0.000000 9.084890 6.703644 1.471705 2.479774 4.490971 5.977265 4.772834 6.909308 3.825080 5.898360 7.083658 6.328941 1.537432 2.864761 6.199144 7.226663 0.000000 9.685347 6.538521 1.473085 2.479258 4.985312 6.338118 5.123870 7.542587 3.814328 6.558638 7.626254 6.790342 2.867281 1.536493 7.106918 7.340701 2.404333 0.000000 2.796924 4.868312 7.748582 5.766904 4.472476 3.867385 5.942630 4.425374 4.724449 6.304391 5.912662 2.466449 5.534104 6.669695 1.411895 2.828068 6.982662 7.903363 0.000000 2.798960 4.092122 8.357832 6.109409 4.878869 3.872964 6.283346 4.771979 4.793733 6.861453 6.212715 2.463016 6.415111 6.662258 2.823415 1.413429 7.917111 8.117087 2.457372 0.000000 1.827597 4.979075 8.354378 6.344325 5.171148 4.356078 6.659920 5.086022 5.182899 7.142466 6.601836 2.822769 6.321659 7.019312 2.425520 2.428261 7.790298 8.360948 1.408027 1.406538 0.000000 6.757045 3.425209 5.273479 2.810500 1.110779 2.163009 2.160447 2.775685 2.181963 2.781840 3.340220 2.775145 2.863066 4.242940 2.799793 4.083235 4.202004 5.227206 4.101892 5.072744 5.058226 0.000000 9.050679 4.034626 4.856170 2.603558 2.166714 3.520102 1.104435 3.978462 2.752831 2.202417 3.516529 4.738112 3.275048 3.817403 5.190334 5.811380 3.965149 4.413938 6.516349 7.025799 7.306801 2.490170 0.000000 8.851335 2.760633 5.972797 3.316155 2.188149 2.864300 1.112278 3.395246 2.790797 2.187804 2.841651 4.291138 4.421504 4.246188 5.178937 5.095177 5.343726 5.196806 6.520871 6.454608 7.045136 3.085910 1.762772 0.000000 6.653337 2.676681 8.831972 6.013752 3.515227 2.174375 3.969895 1.106100 4.738630 3.516554 2.199110 2.736803 6.526641 7.170464 3.422473 3.462411 7.920439 8.449752 4.515254 4.544742 4.965284 3.780573 5.020219 4.213096 0.000000 6.637824 3.428835 7.873918 5.286109 2.847945 2.184949 3.389334 1.107443 4.271468 2.832090 2.174248 2.734565 5.452772 6.640304 2.782445 3.984688 6.771201 7.745752 4.039971 4.951404 4.952501 2.601144 4.223054 4.080857 1.779684 0.000000 5.826387 3.269135 4.561271 2.157768 2.190696 2.769395 3.525572 4.228554 1.117526 4.753685 5.052548 2.636941 2.690017 2.856678 3.096134 3.166653 4.144492 4.253759 3.908595 3.965248 4.263868 2.527712 3.778793 3.809295 4.884388 4.438215 0.000000 7.233060 2.591470 4.822543 2.109176 2.162367 2.790385 2.809053 4.213710 1.106475 4.234150 4.585880 3.402275 3.403378 2.559365 4.335283 3.787508 4.584222 4.003787 5.355456 4.919360 5.580862 3.081351 3.124382 2.580862 4.869697 4.782040 1.785107 0.000000 8.849072 4.391147 6.881799 4.623464 2.842902 3.425882 2.178950 2.831479 4.261617 1.109927 2.177506 4.601773 4.807281 6.041854 4.743342 5.909494 5.677825 6.739073 6.106965 7.058547 7.120373 2.599711 2.519638 3.099105 3.847591 2.661528 4.954589 4.795229 0.000000 10.031873 4.428185 7.375217 5.065896 3.526541 4.028630 2.189830 3.513769 4.747604 1.106831 2.192733 5.483731 5.657427 6.270706 6.001960 6.585835 6.381546 6.919480 7.410857 7.895464 8.230997 3.793825 2.546884 2.508677 4.363669 3.841347 5.662119 4.914937 1.779094 0.000000 8.805780 2.807001 8.428778 5.637989 3.453207 2.906091 2.851319 2.196563 4.679621 2.185326 1.111847 4.301313 6.467989 6.722370 5.196656 5.065208 7.590057 7.800975 6.514894 6.409630 7.012769 4.060538 3.859967 2.695426 2.515364 3.098639 5.345165 4.551453 3.094284 2.497541 0.000000 8.927422 4.060292 8.981524 6.345134 4.005814 3.537542 3.512420 2.178759 5.494314 2.196654 1.106560 4.707855 6.822801 7.640322 5.169408 5.726028 7.910429 8.612924 6.455578 6.912715 7.206257 4.150250 4.369119 3.857782 2.537089 2.476593 6.057329 5.685853 2.499428 2.550235 1.767167 0.000000 7.719712 0.989524 7.417379 4.531454 2.704332 2.022236 2.710981 2.595250 3.334657 3.189739 2.637934 3.270357 5.617963 5.329247 4.526040 3.662939 6.859892 6.624983 5.732878 5.073441 5.934238 3.691144 3.720389 2.182852 2.875646 3.635543 3.894093 2.868001 4.099003 3.771487 2.113079 3.639733 0.000000 7.603149 5.216824 3.428440 2.128684 2.798496 4.184100 3.415994 4.952232 2.712044 4.322758 5.317050 4.506017 1.106059 3.395696 4.242741 5.620249 2.164956 3.855758 5.179245 6.366246 6.157610 2.180809 2.956221 4.266137 5.958953 4.679839 2.972730 3.755121 3.966574 5.059775 5.987536 6.087804 5.459283 0.000000 6.928280 5.590882 2.778767 2.160093 3.623659 4.775370 4.589141 5.907848 2.772423 5.750098 6.535989 4.668729 1.119945 2.742228 4.427636 5.427656 2.180477 3.311156 5.001055 5.912085 5.705183 3.290245 4.244060 5.183219 6.767976 5.744208 2.513559 3.697636 5.565573 6.542019 7.067350 7.417135 6.039160 1.798122 0.000000 7.756149 5.391569 2.767541 2.165033 4.271685 5.263222 4.989533 6.699283 2.767645 6.482640 7.173399 5.329584 2.743561 1.119580 5.713833 5.600724 3.302763 2.175004 6.307520 6.205216 6.520830 4.611642 4.703823 5.033060 7.435629 6.950801 2.711547 2.899533 6.725258 7.115017 7.323185 8.225680 5.765781 3.762558 2.576000 0.000000 8.795158 4.822613 3.431882 2.120550 4.000342 5.021314 4.213353 6.365040 2.672528 5.755565 6.499447 5.549792 3.390430 1.106562 6.252005 5.858890 3.855511 2.171791 7.122802 6.778491 7.341651 4.657174 3.918438 3.930867 7.114275 6.831811 3.217552 2.294500 6.235810 6.179729 6.441650 7.576970 4.913728 4.227424 3.754358 1.799953 0.000000 4.956345 4.185568 6.828178 4.661952 2.986904 2.774035 4.254467 3.025003 3.770816 4.413960 4.286094 2.189537 4.372814 5.909216 1.096413 3.438641 5.780481 7.000944 2.159423 3.919650 3.411788 2.297643 4.767314 5.058450 3.556858 2.367231 3.404284 4.600456 4.042082 5.507832 5.104438 4.797484 4.790584 3.691259 4.241375 5.899087 6.397478 0.000000 4.978122 2.245368 7.981214 5.355125 3.925840 2.756247 5.014360 3.818429 3.896830 5.665578 4.950094 2.163662 6.124176 5.874147 3.422863 1.092237 7.599125 7.400923 3.920254 2.179274 3.423374 4.561622 5.879494 4.871750 3.599174 4.460776 3.499357 3.610369 6.176013 6.559956 4.830898 5.788077 3.179991 6.133153 5.950223 5.688908 5.675355 4.338012 0.000000 9.190974 7.512221 2.060809 3.443199 5.211936 6.643645 5.595015 7.493384 4.655401 6.577803 7.750757 6.846237 2.191521 3.846073 6.496291 7.782364 1.102697 3.331885 7.143460 8.340087 8.034043 4.725233 4.812227 6.276661 8.500600 7.207790 4.807852 5.512319 6.196504 7.095818 8.360974 8.503253 7.727374 2.547608 2.484277 4.086704 4.887380 5.994971 8.272326 0.000000 9.865021 6.801964 2.121946 2.756857 4.547203 6.108180 4.462698 6.881888 4.122685 5.480971 6.814283 6.702589 2.177048 3.282118 6.656873 7.691800 1.112064 2.681581 7.592633 8.522741 8.460271 4.303040 3.494251 5.026419 7.943124 6.774580 4.685722 4.803369 5.266464 5.795445 7.302757 7.587516 6.800706 2.473890 3.099889 3.995306 4.078091 6.144465 7.994129 1.810637 0.000000 10.433625 6.630490 2.122712 2.752429 5.045722 6.467889 4.842899 7.531464 4.108494 6.201781 7.388773 7.148622 3.278814 2.177091 7.529661 7.798561 2.679455 1.111813 8.467721 8.710876 9.000358 5.331789 4.006281 4.861283 8.482142 7.771760 4.781927 4.231744 6.423056 6.395946 7.524215 8.334095 6.552615 4.071298 3.997736 3.096513 2.483417 7.332295 7.796705 3.667311 2.474190 0.000000 10.188702 7.260803 2.062451 3.443817 5.932143 7.194546 6.103349 8.474882 4.642080 7.572126 8.586954 7.566751 3.850737 2.191753 7.930450 7.965363 3.331871 1.102637 8.631897 8.665451 8.964247 6.234879 5.439486 6.062495 9.333062 8.727409 4.970738 4.677447 7.806047 7.910986 8.687340 9.600349 7.369850 4.889439 4.099399 2.480376 2.557460 7.914805 7.961620 4.111553 3.667927 1.810792 0.000000 2.925056 5.865752 8.034922 6.329351 5.176697 4.744769 6.608800 5.146100 5.461330 6.884901 6.587011 3.459467 5.850998 7.266121 2.184913 3.921915 7.196402 8.375407 1.093865 3.445946 2.177594 4.607542 7.084975 7.299783 5.287329 4.563569 4.650918 6.209670 6.525553 7.985443 7.299692 7.033209 6.687322 5.416661 5.256545 6.883059 7.837693 2.492638 5.014112 7.191198 7.838816 8.960607 9.118821 0.000000 2.928223 4.702291 9.049845 6.873695 5.789479 4.753060 7.144452 5.667883 5.566769 7.770131 7.058959 3.455334 7.269277 7.253467 3.917351 2.184622 8.740628 8.728751 3.445915 1.093953 2.175788 6.081067 7.899083 7.194984 5.332501 5.943277 4.734527 5.534778 8.046102 8.768613 7.133521 7.764092 5.667730 7.319049 6.723368 6.715900 7.277249 5.013538 2.522976 9.190507 9.377817 9.363170 9.174219 4.345211 0.000000 C17H24ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:10,11,7,15,16,19,20,8,13,14,17,18,9,12,5,21,6,1,4,2,3/E:(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,14.3,16.3/rA:45ClOONCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s4s5;s7;s8s10;s6;s4;s4;s12;s12;s3s13;s3s14;s15;s16;s1s19s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215811 0.1643063 0.1233099 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= 15931 NPrTT= 79118 LenC2= 13997 LenP2D= 44077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 251 252 252 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1325.83769840371 -1325.92668164920 -0.088983245489 -1326.18045395822 -0.253772309023 -1326.18133197662 -0.000878018401 -1326.20302742345 -0.021695446825 -1326.20386118678 -0.000833763333 -1326.20393736418 -0.000076177407 -1326.20394606914 -0.000008704953 -1326.20426002022 -0.000313951079 -1326.20426350242 -0.000003482202 -1326.20426190133 0.000001601094 -1326.20426435906 -0.000002457729 -1326.20426437652 -0.000000017463 -1326.20426437750 -0.000000000983 -1326.20426437756 -0.000000000060 -1326.20426437762 -0.000000000056 -1326.20426437755 0.000000000066 -1326.20426438 17 1.320483727818e+03 -6.810044398811e+03 2.313267279238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 402652464 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= 790000000 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= 1.52D-14 1.00D-09 XBig12= 2.53D+02 7.61D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.18D+01 1.37D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.11D-01 8.11D-02. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.10D-04 2.63D-03. 74 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.96D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.99D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.00D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.210 34.254 198.929 -1.900 2.624 176.541 334.853 78.444 314.633 -7.595 18.990 353.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7179.400S Sat Nov 4 22:37:43 2017 -100.69882 -18.76545 -18.75641 -13.99275 -9.97035 -9.96485 -9.93837 -9.93707 -9.92103 -9.92086 -9.92047 -9.91989 -9.91802 -9.91771 -9.91488 -9.90960 -9.90934 -9.90514 -9.90275 -9.90002 -9.89515 -9.17785 -7.00354 -6.98992 -6.98960 -0.93681 -0.92990 -0.83861 -0.80722 -0.76807 -0.75141 -0.70194 -0.69707 -0.69320 -0.68749 -0.65278 -0.63572 -0.58583 -0.58359 -0.57174 -0.56070 -0.53558 -0.52655 -0.50414 -0.49892 -0.46600 -0.45400 -0.44765 -0.42739 -0.42024 -0.41786 -0.41385 -0.41160 -0.40254 -0.39981 -0.39802 -0.38509 -0.38265 -0.36992 -0.36750 -0.35717 -0.34977 -0.34761 -0.33669 -0.33439 -0.33019 -0.32560 -0.31853 -0.31514 -0.31239 -0.29829 -0.29006 -0.28776 -0.28124 -0.27536 -0.26729 -0.26443 -0.25427 -0.23730 -0.22828 -0.21353 -0.20087 -0.16833 -0.04900 -0.04350 -0.01157 0.02810 0.05282 0.06562 0.07761 0.08441 0.08966 0.09355 0.09785 0.10519 0.10598 0.11126 0.11369 0.12388 0.12775 0.12830 0.13954 0.14018 0.14692 0.15045 0.15203 0.15632 0.15846 0.16428 0.16927 0.16985 0.17659 0.18030 0.18201 0.18790 0.18961 0.19911 0.20115 0.20278 0.20713 0.21431 0.21464 0.22096 0.22355 0.23727 0.23982 0.24887 0.25539 0.26145 0.26447 0.27686 0.28334 0.28718 0.29132 0.30090 0.30166 0.30913 0.31473 0.31905 0.32531 0.33063 0.34200 0.34727 0.35003 0.35272 0.35896 0.36947 0.37214 0.37882 0.38076 0.38775 0.39579 0.40260 0.40378 0.40937 0.41720 0.42333 0.42538 0.43573 0.43935 0.45367 0.45490 0.47198 0.48484 0.48634 0.49539 0.50488 0.51108 0.51605 0.52937 0.53726 0.54976 0.56260 0.57410 0.57579 0.60392 0.62101 0.63168 0.63425 0.64461 0.67256 0.68331 0.69828 0.69998 0.72009 0.74921 0.76380 0.77305 0.79492 0.80240 0.80881 0.83189 0.85820 0.86497 0.86793 0.89028 0.89996 0.90255 0.92323 0.93823 0.94511 0.96125 0.96852 0.96915 0.98241 0.99188 0.99606 1.01468 1.03954 1.04318 1.05219 1.06074 1.07901 1.09183 1.10592 1.11725 1.12020 1.12573 1.13946 1.14121 1.14791 1.16293 1.18166 1.19351 1.20354 1.22139 1.22767 1.24553 1.25891 1.29141 1.33257 1.37485 1.38166 1.41486 1.44815 1.47199 1.48184 1.50714 1.59295 1.71133 1.81165 5.87929 5.91025 5.91494 8.80940 22.31348 22.46564 22.50091 22.55220 22.55951 22.56864 22.58797 22.60197 22.61906 22.65300 22.65391 22.67159 22.69201 22.69905 22.69958 22.72480 22.77825 31.55320 41.52577 41.57825 217.71070 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065422 -0.485064 -0.244904 -0.098041 -0.106974 0.146514 -0.463836 -0.489645 -0.414649 -0.408422 -0.420519 0.394145 -0.335333 -0.339760 -0.384408 -0.386286 -0.326377 -0.322241 -0.239079 -0.205834 -0.115285 0.202828 0.250094 0.184250 0.239176 0.207151 0.216490 0.227052 0.194109 0.211575 0.187704 0.219780 0.333928 0.201838 0.197782 0.192966 0.210865 0.227113 0.296256 0.214309 0.187331 0.189162 0.214030 0.252679 0.252951 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 Cl O O N C C C C C C C C C C C C C C C C C -0.065422 -0.151135 -0.244904 -0.098041 0.095854 0.146514 -0.029493 -0.043317 0.028892 -0.002737 -0.013035 0.394145 0.064288 0.064071 -0.157295 -0.090031 0.075263 0.080951 0.013600 0.047118 -0.115285 0.00000 6.90250664e-01 1.49763235e+00 -2.30712768e-01 2.24209557e+02 3.42538298e+01 1.98929272e+02 -1.90009530e+00 2.62420859e+00 1.76540830e+02 -18.0657 -12.1267 -3.1832 -0.0016 -0.0014 -0.0010 4.5203 22.4641 38.9969 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 -15.6855 22.0446 38.9807 54.5081 73.5600 86.2029 126.3256 147.8468 161.3000 199.1230 214.7517 225.8507 232.5026 272.0164 283.0577 293.2016 301.9498 318.1929 332.1320 348.3285 386.1440 395.7263 408.8994 417.1832 444.7216 464.9932 467.6821 489.3852 509.0010 539.8580 557.2835 606.8961 626.2191 663.0742 716.8358 718.6768 769.5877 789.0722 808.9505 811.5922 821.0651 837.1916 838.9084 864.4268 876.9100 895.5901 897.0777 945.9471 948.6038 963.4639 971.9818 984.5182 999.0354 1003.0742 1027.4108 1049.3816 1051.4397 1061.1486 1073.4624 1075.7652 1094.4484 1099.1731 1102.7227 1109.6131 1118.6516 1133.3710 1136.6150 1144.8377 1162.7900 1184.9779 1187.7488 1204.3318 1225.4970 1231.7914 1260.6657 1265.5485 1280.9511 1285.8232 1289.7563 1291.9066 1305.8359 1309.5034 1326.7706 1332.0772 1337.3898 1340.7559 1342.8530 1351.3406 1359.6776 1368.6849 1369.9657 1386.7601 1389.3670 1441.5448 1445.2588 1447.3883 1447.8959 1456.5732 1468.6704 1474.2716 1475.7822 1477.0408 1484.9834 1584.0038 1599.4430 2858.5736 2866.2819 2885.0829 2942.9016 2947.6662 2949.7629 2952.8600 2964.0453 2969.6692 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