Gaussian 09 GINC-KIMIK2032 CBGUSER 000212934 EM64L-G09RevD.01 17-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 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2892.inp" -scrdir="/scratch/" chk=000212934.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212934 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 4 5 8 9 10 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 13 15 14 16 17 19 18 20 21 37 22 38 18 39 40 23 41 24 42 23 43 24 44 45 46 1.2978 1.5453 1.5454 1.5372 1.4713 1.2888 1.5301 1.1123 1.1037 1.5292 1.1029 1.113 1.542 1.1047 1.1046 1.1046 1.1046 1.5391 1.111 1.1085 1.1147 1.1191 1.4918 1.4919 1.4084 1.4031 1.407 1.4034 1.4688 1.4083 1.4686 1.4089 1.395 1.0901 1.3945 1.0897 1.3417 1.0963 1.096 1.3943 1.089 1.3937 1.0891 1.4004 1.0884 1.401 1.0887 1.0889 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 9 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 3 3 3 8 8 35 3 3 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 21 12 12 22 13 13 18 14 14 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 2 2 2 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 8 5 8 8 10 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 12 13 15 15 14 16 16 17 19 19 18 20 20 21 37 37 22 38 38 18 39 39 17 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 111.0586 111.0628 111.0438 104.1276 110.0324 109.2958 122.4926 107.1551 106.9049 110.6938 112.1929 113.2009 106.5528 107.0079 110.892 106.7925 113.5026 112.2146 106.2777 107.0958 110.6634 111.233 111.0197 110.7752 106.111 106.9349 111.244 110.7609 110.761 111.0832 106.1196 109.7778 108.872 110.4072 108.9772 111.4729 107.2567 107.0608 108.4891 115.8053 110.8154 108.9348 105.7523 118.3553 128.2081 113.4333 120.1179 119.5259 120.3553 120.4118 119.3375 120.2498 122.3948 118.8564 118.7383 122.2296 118.9834 118.7826 120.1064 119.5615 120.3302 120.1886 119.7851 120.0263 126.5395 114.012 119.4406 126.3134 114.1363 119.5382 120.5673 119.64 119.7909 120.494 119.6721 119.8322 119.9217 120.0446 120.0333 119.8825 120.1026 120.0139 120.1865 119.936 119.8772 120.1963 119.9681 119.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 10 10 10 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 11 11 37 37 12 12 38 38 13 13 39 39 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 9 33 34 9 33 34 9 33 34 8 35 36 11 12 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 3 35 36 3 35 36 3 35 36 13 15 13 15 14 16 14 16 17 19 17 19 21 37 21 37 18 20 18 20 22 38 22 38 18 39 18 39 23 41 23 41 17 40 17 40 24 42 24 42 23 43 23 43 24 44 24 44 14 40 14 40 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 145.9138 25.4507 -90.214 26.3077 -94.1554 150.1798 -90.7228 148.8141 33.1493 -146.9159 88.8113 -26.5655 -27.3126 -151.5854 93.0378 90.2281 -34.0446 -149.4215 43.9022 -75.3152 167.1895 -79.4698 161.3127 43.8174 166.7695 47.552 -69.9432 139.6219 -100.737 17.9254 179.9862 0.6927 -15.5652 -136.7007 105.6079 101.4742 -19.6613 -137.3527 -137.8873 100.9772 -16.7143 18.1485 -102.9109 139.3178 140.8097 19.7503 -98.0211 -98.6762 140.2644 22.4931 -1.5897 119.7758 -122.5544 119.3203 -119.3143 -1.6445 -123.0516 -1.6862 115.9836 171.6374 53.502 -62.4406 -69.2097 172.6549 56.7123 48.9787 -69.1567 174.9007 117.6402 -62.6947 -62.9649 116.7002 -116.5607 63.7773 64.117 -115.545 -1.8804 179.3135 178.4572 -0.3488 -178.9023 1.5979 0.762 -178.7378 0.349 179.5796 -179.9921 -0.7615 179.8939 -0.026 0.2314 -179.6885 39.344 -141.6924 -141.8486 37.115 -0.4014 -179.9176 -179.2517 1.2322 -38.8934 142.3846 141.8745 -36.8475 0.8536 -179.6165 -179.889 -0.3591 -0.4227 179.8087 179.0732 -0.6954 0.2205 179.8686 -179.8598 -0.2117 0.3132 178.9726 -178.5998 0.0597 0.7424 -179.4572 -179.7422 0.0582 -0.4129 179.738 -179.9421 0.2088 -0.3267 179.8728 179.442 -0.3586 -0.1303 179.719 -179.7788 0.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15163 LenP2D= 47300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00090827 0.00000021 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.67843 2.93186 2.92460 2.90275 2.79662 2.48369 2.91848 2.08068 2.07863 2.91410 2.07921 2.08208 2.97500 2.08497 2.08552 2.08563 2.08468 2.91107 2.08333 2.08928 2.09509 2.08555 2.83590 2.84326 2.70718 2.68277 2.70925 2.68628 2.77019 2.70092 2.76908 2.69890 2.66095 2.06766 2.66145 2.06961 2.59593 2.07718 2.07692 2.65497 2.07264 2.65562 2.07242 2.67788 2.07014 2.67525 2.06917 2.07018 2.06976 1.96663 1.95644 1.92311 1.76259 1.93096 1.91889 2.15560 1.85840 1.80567 1.90125 1.97972 2.00332 1.90296 1.85566 1.89284 1.80510 2.01503 1.97748 1.90331 1.84161 1.92967 1.94637 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2.70920 2.68621 2.77016 2.70090 2.76905 2.69889 2.66092 2.06765 2.66144 2.06961 2.59590 2.07718 2.07692 2.65494 2.07263 2.65561 2.07240 2.67786 2.07013 2.67525 2.06916 2.07017 2.06974 1.96662 1.95643 1.92312 1.76262 1.93094 1.91889 2.15502 1.85840 1.80567 1.90124 1.97970 2.00335 1.90295 1.85565 1.89286 1.80509 2.01503 1.97749 1.90329 1.84163 1.92968 1.94637 1.94360 1.93252 1.87133 1.83519 1.94196 1.93603 1.93207 1.94751 1.87237 1.93915 1.85753 1.92147 1.91650 1.91882 1.90935 1.86130 1.89523 2.02534 1.90594 1.91199 1.86209 2.01358 2.19055 2.07633 2.14833 2.04947 2.08250 2.14616 2.06025 2.07571 2.17896 2.06319 2.04050 2.17611 2.06653 2.04039 2.12094 2.05612 2.10588 2.12421 2.07433 2.08463 2.25875 1.99527 2.02598 2.24825 1.99998 2.02929 2.12665 2.06741 2.08905 2.12603 2.06773 2.08909 2.08625 2.09701 2.09982 2.08552 2.09466 2.10276 2.08617 2.09675 2.10026 2.08617 2.09713 2.09987 2.73552 0.64445 -1.37810 0.64523 -1.44584 2.81479 -1.38611 2.80600 0.78345 -2.76916 1.33697 -0.68209 -0.67159 -2.84864 1.41548 1.36862 -0.80843 -2.82749 0.78363 -1.30212 2.91355 -1.40273 2.79471 0.72719 2.94850 0.86276 -1.20476 2.39580 -1.83552 0.26072 -3.12832 0.09372 -0.38278 -2.48630 1.71655 1.59156 -0.51196 -2.59229 -2.48791 1.69175 -0.38858 0.44811 -1.64434 2.55589 2.54787 0.45542 -1.62753 -1.52277 2.66796 0.58500 -0.03870 2.06030 -2.13891 2.05568 -2.12850 -0.04453 -2.14710 -0.04810 2.03587 2.83877 0.79399 -1.23953 -1.39424 2.84417 0.81065 0.70731 -1.33747 2.91220 2.29252 -0.76682 -0.92391 2.29994 -2.25342 0.83808 0.97125 -2.22043 0.07121 -3.03397 3.12907 0.02388 3.06922 -0.04831 0.00666 -3.11087 -0.13695 3.02369 3.05515 -0.06739 -3.06652 0.07984 0.02706 -3.10976 0.42008 -2.81167 -2.75749 0.29394 -0.03887 3.11573 3.13623 0.00765 -0.42517 2.83605 2.69764 -0.32433 0.05989 -3.10948 -3.06414 0.04968 -0.02354 3.13378 3.09331 -0.03255 0.02386 -3.14152 -3.12253 -0.00473 0.03125 3.05153 -3.01887 0.00141 0.02256 -3.12318 -3.13220 0.00524 -0.00954 3.12690 -3.12303 0.01341 0.00898 -3.12845 3.13481 -0.00262 -0.03273 3.11403 3.13276 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000044 0.004274 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.818318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 4 5 8 9 10 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 13 15 14 16 17 19 18 20 21 37 22 38 18 39 40 23 41 24 42 23 43 24 44 45 46 1.4174 1.5515 1.5476 1.5361 1.4799 1.3143 1.5444 1.101 1.1 1.5421 1.1003 1.1018 1.5743 1.1033 1.1036 1.1037 1.1032 1.5405 1.1025 1.1056 1.1087 1.1036 1.5007 1.5046 1.4326 1.4197 1.4337 1.4215 1.4659 1.4293 1.4653 1.4282 1.4081 1.0942 1.4084 1.0952 1.3737 1.0992 1.0991 1.4049 1.0968 1.4053 1.0967 1.4171 1.0955 1.4157 1.095 1.0955 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 1 1 1 4 4 5 9 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 3 3 3 8 8 35 3 3 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 21 12 12 22 13 13 18 14 14 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 2 2 2 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 8 5 8 8 10 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 12 13 15 15 14 16 16 17 19 19 18 20 20 21 37 37 22 38 38 18 39 39 17 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 112.6794 112.0959 110.186 100.9889 110.6361 109.9441 123.5066 106.4786 103.457 108.9334 113.4298 114.782 109.0313 106.3215 108.4515 103.4245 115.4528 113.3011 109.0514 105.5163 110.5619 111.5187 111.3605 110.7268 107.2192 105.15 111.2657 110.9253 110.6998 111.5831 107.2793 111.1097 106.4259 110.0899 109.8065 109.9404 109.3986 106.6514 108.584 116.0474 109.2002 109.5438 106.691 115.3602 125.5232 118.9606 123.0925 117.4235 119.3185 122.9648 118.0489 118.9255 124.8454 118.2121 116.9117 124.6831 118.4053 116.9032 121.5205 117.8071 120.6579 121.7101 118.8492 119.4402 129.4158 114.3219 116.0797 128.8145 114.5919 116.2694 121.8476 118.4539 119.6943 121.8134 118.4722 119.6954 119.5333 120.1501 120.3103 119.4919 120.0153 120.4786 119.5289 120.1355 120.3352 119.5282 120.157 120.3141 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 10 10 10 9 9 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 11 11 37 37 12 12 38 38 13 13 39 39 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 9 33 34 9 33 34 9 33 34 8 35 36 11 12 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 3 35 36 3 35 36 3 35 36 13 15 13 15 14 16 14 16 17 19 17 19 21 37 21 37 18 20 18 20 22 38 22 38 18 39 18 39 23 41 23 41 17 40 17 40 24 42 24 42 23 43 23 43 24 44 24 44 14 40 14 40 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 156.7344 36.9231 -78.9608 36.9696 -82.8417 161.2744 -79.4169 160.7718 44.8878 -158.6616 76.6031 -39.081 -38.48 -163.2153 81.1005 78.4164 -46.3189 -162.003 44.8973 -74.607 166.934 -80.3725 160.1232 41.6641 168.936 49.4317 -69.0273 137.27 -105.1679 14.9379 -179.2318 5.3783 -21.9321 -142.4546 98.3518 91.1893 -29.3331 -148.5268 -142.5465 96.931 -22.2626 25.6762 -94.2136 146.4422 145.9822 26.0924 -93.2517 -87.2481 152.8621 33.5179 -2.2175 118.047 -122.55 117.7806 -121.9549 -2.5519 -123.0198 -2.7553 116.6477 162.6463 45.4917 -71.0173 -79.8881 162.9573 46.4483 40.5227 -76.6318 166.8592 131.3493 -43.9373 -52.9384 131.775 -129.1102 48.0209 55.6514 -127.2175 4.0803 -173.833 179.2818 1.3684 175.8532 -2.7683 0.3818 -178.2398 -7.848 173.244 175.0449 -3.8632 -175.6981 4.5746 1.5519 -178.1754 24.071 -161.0955 -157.991 16.8424 -2.2274 178.5184 179.693 0.4388 -24.3623 162.4935 154.5606 -18.5835 3.4322 -178.1598 -175.5609 2.8471 -1.3492 179.5524 177.2334 -1.865 1.3665 -179.9966 -178.9078 -0.2709 1.7916 174.8391 -172.9665 0.081 1.293 -178.9449 -179.4618 0.3002 -0.5464 179.1577 -178.9354 0.7688 0.5143 -179.2473 179.6112 -0.1503 -1.8756 178.4208 179.4939 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.297809 0.000000 4.146028 3.781772 0.000000 2.348067 1.545278 4.369358 0.000000 2.348226 1.545395 4.933993 2.437600 0.000000 3.550129 2.474662 5.246358 1.530109 2.467822 0.000000 3.552521 2.471714 5.536956 2.471081 1.529244 1.542011 0.000000 2.340980 1.537242 2.421222 2.525555 2.514239 3.262374 3.242509 0.000000 2.721673 2.516543 1.471335 3.182943 3.864701 4.303136 4.630604 1.539072 0.000000 4.985061 4.857242 1.288839 5.537576 6.017727 6.504975 6.752726 3.552880 2.421425 0.000000 6.399002 6.132675 2.390171 6.745635 7.176233 7.542225 7.770195 4.707045 3.780682 1.491806 0.000000 5.095641 5.341491 2.503059 6.130885 6.569938 7.305605 7.529882 4.302849 3.002796 1.491863 2.494249 0.000000 7.186525 6.965347 3.457234 7.776823 7.841587 8.512974 8.530400 5.509634 4.767388 2.513517 1.408435 3.104216 0.000000 5.742766 6.093825 3.550268 7.107937 7.140033 8.241090 8.245464 5.073072 4.017153 2.516007 3.117844 1.406967 3.085926 0.000000 7.169268 6.776128 3.052988 7.106751 7.869559 7.813168 8.242623 5.381906 4.450987 2.501443 1.403090 3.546162 2.439201 4.373092 0.000000 5.106415 5.535294 3.207437 6.098978 6.926682 7.433985 7.869197 4.784817 3.301846 2.499330 3.535857 1.403365 4.349375 2.436877 4.237687 0.000000 6.898739 6.826578 3.842575 7.881114 7.567750 8.654021 8.456703 5.465609 4.865616 2.944630 2.521453 3.108659 1.468809 2.508150 3.800234 4.478027 0.000000 6.281265 6.452014 3.878541 7.599834 7.257175 8.536870 8.330584 5.276767 4.560516 2.945740 3.118844 2.518006 2.510817 1.468616 4.492024 3.797198 1.341706 0.000000 8.537438 8.233703 4.666028 8.969070 9.057800 9.602510 9.633551 6.738754 6.056341 3.796892 2.425211 4.405434 1.408328 4.335914 2.797285 5.544973 2.475876 3.667723 0.000000 6.312963 6.901389 4.786487 7.924208 7.962627 9.169955 9.180508 6.099731 5.000873 3.799862 4.423236 2.426054 4.339148 1.408932 5.578502 2.796769 3.667011 2.476791 5.453774 0.000000 8.515891 8.070031 4.373875 8.393418 9.077745 8.988836 9.378679 6.631685 5.806701 3.785238 2.424499 4.718260 2.814648 5.317038 1.394977 5.449276 4.282802 5.215592 2.422505 6.469254 0.000000 5.750975 6.419877 4.535298 7.040563 7.776272 8.456307 8.846949 5.863919 4.450657 3.784101 4.716817 2.425284 5.299501 2.813374 5.462358 1.394452 5.204592 4.281525 6.441627 2.422720 6.565141 0.000000 9.124556 8.721644 5.035138 9.242813 9.616155 9.818519 10.020624 7.225283 6.492032 4.288991 2.797323 5.064947 2.434035 5.298686 2.419894 6.005088 3.763584 4.879494 1.394266 6.412383 1.400378 6.992154 0.000000 6.320382 7.049296 5.183415 7.896769 8.255700 9.268679 9.456390 6.443813 5.181722 4.289918 5.076051 2.798154 5.293277 2.433213 6.034210 2.419514 4.873996 3.763221 6.400827 1.393738 7.012266 1.401015 7.169625 0.000000 2.392536 2.150526 5.164000 1.112320 2.941756 2.205503 3.100661 3.403791 3.844434 6.234580 7.532774 6.620693 8.580572 7.581937 7.916663 6.393945 8.626606 8.208198 9.819913 8.236977 9.242789 7.169227 10.115096 8.054553 0.000000 2.882744 2.193528 3.827656 1.103747 3.368213 2.211370 3.356752 2.591491 2.793404 4.977462 6.125553 5.638543 7.277676 6.763505 6.331342 5.518376 7.560109 7.348234 8.420267 7.622042 7.617674 6.549190 8.570147 7.530645 1.776250 0.000000 2.874251 2.195514 4.869537 3.374428 1.102910 3.370402 2.213642 2.583700 4.005730 5.859324 6.920882 6.429265 7.405563 6.821192 7.731483 6.988704 6.999772 6.734043 8.592839 7.686435 8.870197 7.837547 9.258338 8.155597 3.974295 4.163376 0.000000 2.395464 2.149597 5.768990 2.930222 1.112967 3.074472 2.205505 3.397422 4.561918 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0.54292 0.88813 0.82727 0.91361 0.14030 0.16939 0.19095 1.17436 0.81399 0.75273 0.54805 0.79377 0.91867 0.91614 0.23808 0.06948 0.18972 1.17438 0.81411 0.75560 0.51057 0.88327 0.83531 0.90447 0.03910 0.19798 0.12344 1.17438 0.81411 0.75525 0.51869 0.78907 0.92618 0.90820 0.19707 0.04329 0.12102 1.17438 0.81412 0.75480 0.52071 0.89993 0.83165 0.89195 0.15688 0.18793 0.00971 1.17438 0.81412 0.75532 0.52381 0.78617 0.94261 0.89380 0.19079 0.15216 0.00478 0.50661 0.21892 0.51514 0.26283 0.51469 0.25736 0.50634 0.22715 0.51398 0.25157 0.51586 0.24998 0.51601 0.24532 0.51394 0.25152 0.51059 0.25547 0.51127 0.26928 0.50901 0.27744 0.50083 0.23130 0.51741 0.22681 0.51889 0.23541 0.51610 0.26243 0.51605 0.26131 0.51958 0.23056 0.51922 0.22925 0.51941 0.24740 0.51886 0.24526 0.51943 0.24891 0.51888 0.24756 -0.0322 2.4760 -0.1143 2.4788 -127.8349 -136.0912 -127.8723 -16.0067 4.9208 0.1655 2.7646 -5.4918 2.7271 -16.0067 4.9208 0.1655 -6.7779 -30.7259 25.3234 56.7905 121.9601 24.2690 18.9744 3.0762 -4.8212 -18.5999 -8110.0940 -2995.7461 -1077.2738 206.3908 120.1738 269.1257 22.6178 89.4328 9.2776 -1965.3001 -1569.3871 -667.0025 -11.2064 14.4439 137.8884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417364 0.000000 4.240121 3.779076 0.000000 2.472194 1.551472 4.319557 0.000000 2.460555 1.547631 4.945305 2.391153 0.000000 3.727406 2.480229 4.970628 1.544391 2.474944 0.000000 3.722419 2.472757 5.312650 2.482818 1.542073 1.574300 0.000000 2.423010 1.536068 2.422747 2.538971 2.525165 3.143751 3.113162 0.000000 2.789744 2.537126 1.479909 3.229966 3.891454 4.200050 4.532934 1.540472 0.000000 5.144783 4.915545 1.314313 5.559862 6.080298 6.279655 6.560809 3.572298 2.462728 0.000000 6.533527 6.125405 2.380983 6.653723 7.168530 7.142855 7.431430 4.681208 3.795175 1.500696 0.000000 5.252023 5.424065 2.507824 6.209401 6.664519 7.177399 7.416140 4.305912 3.007714 1.504587 2.588915 0.000000 7.517840 7.156935 3.582320 7.854769 8.063068 8.285332 8.382329 5.666363 4.915456 2.579146 1.432579 3.215219 0.000000 6.111128 6.381878 3.675165 7.362005 7.467322 8.293271 8.329104 5.251471 4.161848 2.581987 3.233696 1.433676 3.223166 0.000000 7.076961 6.485671 2.868396 6.702805 7.532797 7.031817 7.532646 5.105388 4.304164 2.495989 1.419658 3.720667 2.461594 4.569402 0.000000 4.933364 5.354537 3.089827 5.973691 6.754226 7.160751 7.583765 4.561661 3.082847 2.509168 3.701182 1.421518 4.525260 2.459183 4.540748 0.000000 7.556251 7.384786 4.171539 8.319460 8.214811 8.849498 8.752378 5.951219 5.243656 3.091240 2.569242 3.179602 1.465923 2.560801 3.840677 4.565400 0.000000 6.986524 7.066540 4.201628 8.117708 7.960223 8.844136 8.720035 5.777793 4.952151 3.091333 3.192911 2.567785 2.567727 1.465336 4.592130 3.836595 1.373705 0.000000 8.786115 8.296073 4.715740 8.885210 9.125655 9.151254 9.270450 6.778619 6.135630 3.858312 2.455802 4.594475 1.429263 4.575337 2.803643 5.839815 2.467460 3.764193 0.000000 6.530500 7.074672 4.850549 8.098828 8.176899 9.181535 9.204506 6.160121 5.034551 3.862196 4.609415 2.458304 4.566248 1.428199 5.890291 2.801919 3.750515 2.465943 5.848666 0.000000 8.417767 7.739059 4.215252 7.903910 8.679281 8.061608 8.537024 6.334684 5.667219 3.809209 2.467473 4.951295 2.857735 5.590197 1.408113 5.837823 4.320575 5.342283 2.438128 6.909706 0.000000 5.504325 6.211161 4.441155 6.903549 7.576463 8.207703 8.572756 5.620850 4.225675 3.821589 4.937507 2.471615 5.544678 2.855978 5.852717 1.408381 5.311744 4.316321 6.857574 2.437215 7.088020 0.000000 9.193632 8.565847 4.983419 8.923252 9.416928 9.070363 9.358001 7.080963 6.462202 4.345122 2.849068 5.309439 2.477057 5.592895 2.440913 6.395709 3.779570 5.004048 1.404949 6.892459 1.417072 7.530679 0.000000 6.274010 7.013997 5.171021 7.911786 8.239780 9.157270 9.327338 6.333221 5.076550 4.352967 5.312125 2.852743 5.564994 2.476013 6.435444 2.439428 4.980717 3.777002 6.866472 1.405294 7.564718 1.415682 7.754886 0.000000 2.481960 2.101057 5.215189 1.101048 2.733263 2.224799 3.026772 3.411460 3.978843 6.389678 7.575150 6.860373 8.779577 7.989088 7.669440 6.446901 9.170383 8.849751 9.865249 8.575388 8.906415 7.209080 9.936878 8.242096 0.000000 2.880647 2.173577 3.796615 1.099964 3.352558 2.240358 3.404703 2.651575 2.832865 4.998896 6.056954 5.666451 7.352213 6.934466 5.996263 5.338848 7.933537 7.765960 8.360331 7.696872 7.214680 6.335882 8.317216 7.452874 1.792227 0.000000 2.842357 2.164173 4.966843 3.354969 1.100272 3.418487 2.246543 2.635941 4.036793 5.973855 7.023477 6.508599 7.749128 7.125591 7.544133 6.770377 7.746975 7.475318 8.818201 7.830839 8.656086 7.553130 9.241096 8.038871 3.761075 4.197905 0.000000 2.479470 2.097822 5.796161 2.714700 1.101789 2.982351 2.221729 3.404950 4.586452 6.897013 8.079279 7.324925 8.993766 8.111970 8.471744 7.251413 9.081371 8.709471 10.110653 8.675025 9.664474 7.927248 10.427309 8.603939 2.595956 3.751630 1.793305 0.000000 4.443964 3.368078 5.985981 2.190749 3.218324 1.103319 2.227341 4.213139 5.185289 7.294097 8.145971 8.167703 9.325684 9.321094 7.944938 8.049490 9.928560 9.918446 10.160603 10.169876 8.938094 9.054135 10.005384 10.063893 2.425618 2.835448 4.230613 3.428978 0.000000 4.395933 3.069181 4.608494 2.203056 3.249974 1.103607 2.219494 3.221377 4.155885 5.915696 6.585767 6.988798 7.742152 8.143931 6.306822 7.087261 8.453350 8.604908 8.483649 9.156136 7.231231 8.257384 8.277356 9.219492 3.088973 2.441932 4.018678 3.952318 1.776561 0.000000 4.352843 3.023220 5.104812 3.221477 2.197872 2.219195 1.103670 3.130280 4.605464 6.311431 7.006571 7.305344 7.855334 8.149926 7.085128 7.672167 8.255901 8.365585 8.637837 9.141397 7.975625 8.748753 8.710952 9.422962 3.965703 3.951769 2.458216 3.096783 2.973872 2.355520 0.000000 4.468671 3.382314 6.415642 3.261442 2.193193 2.230043 1.103164 4.186757 5.603308 7.660569 8.521823 8.492351 9.448864 9.377843 8.600969 8.629237 9.794517 9.754243 10.310564 10.214972 9.567231 9.570529 10.382425 10.315625 3.529610 4.253382 2.822730 2.443972 2.382406 2.947472 1.777173 0.000000 2.757216 2.128998 2.834862 3.442119 2.622540 3.896383 3.426435 1.102452 2.177009 3.737886 4.801352 4.354454 5.543692 5.025507 5.448424 4.821962 5.597617 5.374112 6.681715 5.912524 6.618447 5.777799 7.163832 6.255851 4.208076 3.713486 2.258307 3.515998 4.965999 4.028259 3.278790 4.418900 0.000000 3.364901 2.179117 2.516591 2.645418 2.843435 2.750379 2.848011 1.105598 2.181075 3.772757 4.591686 4.814454 5.614971 5.813323 4.754641 5.192407 6.116103 6.185892 6.550717 6.873849 5.857177 6.384807 6.672984 7.133072 3.693891 2.691975 3.044662 3.849428 3.843069 2.491182 2.608441 3.945758 1.802058 0.000000 2.855995 2.662595 2.113074 2.837016 4.165885 3.986457 4.676026 2.173835 1.108676 3.074954 4.331668 3.549289 5.599371 4.852701 4.578633 3.233731 6.073614 5.789479 6.755901 5.618383 5.946404 4.338176 6.914999 5.422886 3.487530 2.139923 4.571749 4.726546 4.833209 3.954244 4.918605 5.703628 3.072602 2.623236 0.000000 2.583154 2.869036 2.200568 3.823157 4.186553 4.957842 5.129426 2.174512 1.103625 2.705701 4.182933 2.675266 5.132003 3.647528 4.947995 2.588142 5.176615 4.603285 6.470894 4.281271 6.326933 3.478596 6.985710 4.228665 4.357564 3.543631 4.195201 4.720320 5.911474 5.082354 5.284649 6.145006 2.425716 3.081590 1.774820 0.000000 6.583420 5.953295 2.616016 5.959645 7.076066 6.313164 7.001517 4.710698 3.883363 2.647002 2.159135 3.898226 3.440725 5.003364 1.094160 4.425496 4.721412 5.284993 3.897102 6.251645 2.179727 5.790023 3.438632 6.588903 6.901843 5.164984 7.240454 7.970348 7.158016 5.573356 6.659375 8.059170 5.260731 4.309681 3.923925 4.658948 0.000000 4.629196 4.956728 2.891132 5.315252 6.447366 6.529064 7.150941 4.286486 2.752771 2.684401 3.877945 2.173136 4.962519 3.447966 4.405868 1.095192 5.270756 4.730406 6.194120 3.897107 5.748455 2.167777 6.529520 3.430304 5.771809 4.555121 6.636144 6.925690 7.345191 6.431329 7.312360 8.187653 4.789443 4.827075 2.543832 2.532543 4.031867 0.000000 8.434659 8.220129 5.136778 9.204283 8.921632 9.635328 9.425178 6.772530 6.211566 4.138483 3.479354 4.258976 2.164364 3.495533 4.611504 5.639415 1.099198 2.103077 2.601156 4.519595 4.830923 6.309564 4.000260 5.837889 10.077137 8.877624 8.364659 9.810942 10.724018 9.218452 8.844030 10.432455 6.313772 6.885138 7.087918 6.149784 5.573508 6.367326 0.000000 7.548813 7.726469 5.177099 8.889874 8.517115 9.625111 9.372123 6.509674 5.787552 4.137599 4.269789 3.483588 3.502340 2.166927 5.662826 4.620545 2.105099 1.099061 4.533609 2.609111 6.338251 4.843168 5.860809 4.012246 9.573805 8.619406 7.930154 9.216047 10.706182 9.452866 9.016439 10.366091 5.971761 6.989054 6.668415 5.314077 6.377421 5.595721 2.343373 0.000000 9.589974 9.134988 5.652375 9.819314 9.887840 10.064787 10.073101 7.609236 7.024183 4.746267 3.445192 5.312421 2.177045 5.022440 3.900374 6.607853 2.637726 3.964971 1.096794 6.188547 3.432559 7.504738 2.168760 7.327204 10.795554 9.346964 9.487776 10.873859 11.093189 9.419004 9.394842 11.091979 7.392851 7.417820 7.715128 7.272651 4.993640 7.075902 2.311902 4.505689 0.000000 7.355504 7.918164 5.766848 9.031797 8.913651 10.074417 9.981993 6.994437 5.984700 4.748208 5.333145 3.447120 5.023138 2.176196 6.666308 3.898587 3.956727 2.637021 6.202397 1.096675 7.570574 3.431373 7.369196 2.168983 9.504680 8.691800 8.465084 9.403042 11.082304 10.062117 9.873802 10.968653 6.618649 7.710326 6.640843 5.211344 7.138185 4.993777 4.495471 2.317810 6.357333 0.000000 8.977752 8.214445 4.893651 8.186417 9.140860 8.237276 8.841044 6.890723 6.279835 4.670632 3.456509 5.850589 3.953182 6.598285 2.175404 6.599184 5.415870 6.424019 3.433548 7.894874 1.095472 7.871141 2.185189 8.458216 9.187832 7.451794 9.214927 10.122010 9.023921 7.323551 8.284864 9.832242 7.287309 6.297715 6.414830 7.038574 2.516452 6.365401 5.902369 7.429106 4.341183 8.596261 0.000000 5.654381 6.488707 5.136411 7.033066 7.899895 8.433535 8.911330 6.120497 4.729609 4.681971 5.827090 3.458652 6.541836 3.950838 6.601279 2.173774 6.388248 5.410669 7.825857 3.433421 7.853760 1.094955 8.404278 2.185307 7.194158 6.432893 7.990769 8.130452 9.186409 8.553699 9.206004 9.866603 6.391605 6.909257 4.614700 3.996871 6.400625 2.494426 7.395034 5.916324 8.512635 4.341262 8.552399 0.000000 10.244018 9.565298 6.044321 9.877924 10.360759 9.932054 10.215143 8.082177 7.524029 5.440186 3.944548 6.384910 3.465694 6.601838 3.436701 7.462719 4.639793 5.918885 2.172418 7.867258 2.185474 8.571060 1.095494 8.758636 10.908902 9.275270 10.177446 11.391550 10.837630 9.085316 9.513907 11.209845 8.154960 7.607756 7.958309 8.072174 4.350520 7.588501 4.666538 6.694546 2.498270 8.278073 2.523227 9.437342 0.000000 6.935842 7.810869 6.236549 8.722015 9.004597 10.025083 10.171910 7.254654 6.039328 5.447452 6.389150 3.947921 6.574436 3.464634 7.507982 3.435052 5.895365 4.637383 7.842016 2.172771 8.612283 2.183808 8.762602 1.095268 8.954533 8.296173 8.793494 9.274173 10.898784 10.155399 10.323465 11.123631 7.148024 8.109475 6.337568 5.125465 7.656496 4.338645 6.670439 4.679108 8.234638 2.498845 9.501376 2.523891 9.742072 0.000000 0.3146172 0.1452006 0.1121318 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= 275 275 275 276 276 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15132 LenP2D= 47129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.271468821844 -996.138617011871 0.132851809974 -996.006295370346 0.132321641524 -996.528857592879 -0.522562222533 -996.534796883157 -0.005939290278 -996.668149467585 -0.133352584428 -996.689711647904 -0.021562180319 -996.692460124185 -0.002748476281 -996.693743406065 -0.001283281880 -996.694107677860 -0.000364271795 -996.694317129906 -0.000209452046 -996.694323261859 -0.000006131952 -996.694445281064 -0.000122019205 -996.694445308599 -0.000000027535 -996.694445902707 -0.000000594107 -996.694446220976 -0.000000318269 -996.694446237430 -0.000000016454 -996.694446238269 -0.000000000839 -996.694446238526 -0.000000000256 -996.694446238561 -0.000000000035 -996.694446238503 0.000000000058 -996.694446239 21 9.926759330038e+02 -6.204504810540e+03 2.272277062016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26675702e-02 9.74129495e-01 -4.49625062e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007033345 -0.098479995 0.002872096 -0.003593725 0.053649513 0.003313120 -0.014918074 0.012232141 -0.006061158 -0.011046874 0.007849493 -0.016598542 -0.015017340 0.007192521 0.012919306 -0.002219086 0.009513639 -0.014056638 -0.004837649 0.009942788 0.013323067 0.010970126 0.011672695 0.001342876 -0.002016047 -0.011448777 -0.000039441 0.013206318 -0.002400457 0.005779506 -0.008699547 -0.003863217 -0.005728944 -0.005710141 0.007893783 -0.006347611 0.002489137 -0.005810218 0.008541469 0.005470139 0.001689646 0.010818305 -0.005034531 0.000765478 -0.005379578 -0.003670388 0.001513510 -0.005617876 0.008708808 0.025126318 0.003245110 -0.012815888 -0.023508126 0.003958920 0.002900413 0.003223162 0.004901083 -0.000308972 -0.003491723 0.004996550 0.001990922 0.006279344 -0.008562226 -0.002351774 -0.006204273 -0.008756879 0.009960604 0.005480491 0.000888470 0.002149236 -0.011268901 0.000239969 0.005956032 0.001105525 0.009729364 0.001840909 -0.000339534 0.003845213 0.003924675 -0.000649029 -0.003432903 0.007408135 0.000857109 -0.008832435 0.000539668 -0.000450395 -0.000154008 0.000191951 0.000311851 0.000848375 0.000572438 0.000048283 -0.000629699 0.000428721 -0.000311149 0.000313890 -0.004649876 -0.002735126 -0.004076229 0.000017161 -0.001368713 -0.002004520 0.000369957 0.002118894 0.003587996 0.000355428 0.007947605 -0.001539806 -0.002750140 -0.000494883 -0.001738954 -0.001867820 0.002165362 -0.002871443 0.002445762 -0.002833884 0.002902028 0.003710678 0.000066495 0.002965675 0.002350739 -0.000329630 0.004332613 0.001859946 -0.001278906 0.004144896 0.001120008 0.003008833 -0.003812615 -0.001368869 -0.002566809 -0.003560405 0.004072886 0.002368380 -0.000028514 0.000832597 -0.004189114 0.000020527 0.098479995 0.011571085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.720639389603 -996.720641018361 -0.000001628758 -996.720579218711 0.000061799650 -996.720579486974 -0.000000268263 -996.720580272204 -0.000000785230 -996.720580919458 -0.000000647253 -996.720581018288 -0.000000098830 -996.720581019290 -0.000000001002 -996.720581019518 -0.000000000228 -996.720581019540 -0.000000000022 -996.720581020 10 9.916036922559e+02 -6.164101230718e+03 2.252677225516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.667535 -14.108788 -13.989443 -9.950836 -9.928802 -9.928765 -9.926843 -9.925138 -9.922501 -9.922203 -9.918148 -9.915027 -9.912406 -9.912271 -9.911662 -9.911078 -9.911018 -9.910836 -9.910117 -9.910034 -9.908435 -9.907541 -9.907307 -9.904206 -0.933589 -0.844341 -0.787586 -0.780364 -0.766098 -0.729882 -0.715623 -0.691726 -0.687417 -0.680909 -0.672859 -0.657037 -0.648007 -0.600344 -0.581427 -0.566200 -0.545344 -0.541379 -0.540244 -0.518481 -0.504808 -0.495233 -0.463367 -0.451402 -0.444617 -0.440553 -0.432672 -0.425276 -0.423151 -0.412667 -0.400900 -0.398450 -0.392590 -0.383563 -0.380117 -0.376344 -0.370958 -0.366677 -0.348405 -0.343053 -0.340807 -0.332998 -0.330188 -0.323727 -0.320040 -0.318420 -0.316414 -0.311794 -0.304039 -0.299750 -0.295657 -0.293717 -0.276637 -0.268997 -0.238768 -0.225266 -0.221024 -0.195219 -0.190772 -0.133930 -0.132342 -0.080147 -0.072285 -0.036456 -0.033236 -0.006319 0.024088 0.046999 0.064161 0.076244 0.082541 0.087801 0.093360 0.095959 0.102105 0.103891 0.108098 0.110428 0.112852 0.119643 0.123678 0.131646 0.134452 0.136442 0.140414 0.140845 0.145033 0.151422 0.164594 0.165529 0.179732 0.184315 0.187325 0.189525 0.193169 0.197615 0.200852 0.213764 0.214184 0.215771 0.221699 0.232513 0.233725 0.242379 0.242612 0.249930 0.252258 0.255117 0.256573 0.264628 0.267377 0.271059 0.276852 0.281529 0.287918 0.291020 0.293310 0.297423 0.305278 0.308234 0.321037 0.328890 0.332966 0.337222 0.339557 0.344983 0.346138 0.353071 0.360359 0.361588 0.365035 0.366855 0.368764 0.371302 0.376964 0.379676 0.383263 0.389903 0.395786 0.399581 0.404012 0.409684 0.411551 0.416355 0.421068 0.423387 0.428410 0.431495 0.437908 0.440288 0.444845 0.448870 0.453615 0.466701 0.489033 0.493056 0.509453 0.522270 0.526599 0.537579 0.546035 0.552708 0.559204 0.568945 0.574150 0.579959 0.591801 0.605299 0.621246 0.627431 0.631169 0.634838 0.656655 0.666050 0.669319 0.680522 0.706274 0.716453 0.718338 0.727363 0.758686 0.763409 0.785589 0.794269 0.804840 0.826155 0.832713 0.849405 0.863763 0.873833 0.892201 0.906263 0.923306 0.929478 0.936664 0.942863 0.953372 0.957489 0.960588 0.966521 0.989447 0.994552 0.999160 1.009193 1.010903 1.028195 1.035911 1.058254 1.069268 1.093132 1.101362 1.118162 1.121964 1.138078 1.143003 1.152989 1.158680 1.188749 1.200900 1.205540 1.221870 1.235966 1.255446 1.270731 1.283983 1.300579 1.305679 1.328492 1.416448 1.430508 1.466625 1.486188 1.492126 1.531589 1.556956 1.672752 22.264264 22.432064 22.468586 22.497872 22.547951 22.569986 22.575740 22.578063 22.579826 22.584377 22.613757 22.647273 22.661641 22.668361 22.676629 22.685400 22.700819 22.724047 22.760187 22.777754 22.795224 31.462780 31.566072 41.573524 29.121887 22.050515 22.045996 15.954045 15.956081 15.956382 15.956045 15.954326 15.953325 15.954290 15.952999 15.956658 15.958615 15.957786 15.953582 15.954926 15.955330 15.953763 15.954608 15.955624 15.955402 15.954475 15.955746 15.954111 2.015738 1.823649 1.548289 1.494509 1.840244 1.536255 1.603268 1.608279 1.793329 1.637966 1.448441 1.704770 1.694107 1.551161 1.542525 1.482224 1.468944 1.489410 1.412047 1.504523 1.335823 1.332755 1.140973 1.172226 1.293933 1.157336 1.303502 1.109512 1.358807 1.350167 1.339049 1.213134 1.389432 1.266637 1.260261 1.284214 1.261024 1.218689 1.339746 1.203979 1.301801 1.325920 1.081252 1.301031 1.259140 1.379979 1.455498 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|46 H 1S|2S 1.13277 0.85905 0.96848 0.98259 1.29579 0.70316 1.27820 0.52727 0.17998 0.52668 1.15965 0.83061 0.85160 0.75789 0.98238 0.95636 0.97761 0.18073 0.12366 0.16732 1.15978 0.83028 0.88050 0.77230 0.91891 1.14583 0.83887 -0.06621 0.27133 0.26807 1.17441 0.81403 0.74035 0.61613 0.92775 0.87260 0.80747 0.22604 0.10914 0.10039 1.17442 0.81402 0.74298 0.60919 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0.13809 0.12366 1.17438 0.81397 0.74962 0.56838 0.81003 0.91854 0.88171 0.20421 0.17562 0.11936 1.17439 0.81401 0.75276 0.55754 0.86931 0.86205 0.87822 0.17840 0.12677 0.20500 1.17439 0.81400 0.75272 0.56425 0.81251 0.91249 0.88461 0.23292 0.07145 0.20286 1.17441 0.81413 0.75489 0.53035 0.86340 0.87482 0.86733 0.05473 0.16498 0.14800 1.17440 0.81413 0.75479 0.53650 0.80577 0.92257 0.87854 0.18951 0.04648 0.13567 1.17441 0.81413 0.75417 0.53787 0.87629 0.87359 0.85675 0.13752 0.15947 0.06215 1.17441 0.81413 0.75477 0.54015 0.79964 0.94262 0.86420 0.15767 0.14630 0.04707 0.51109 0.21616 0.51590 0.25192 0.51488 0.23704 0.51091 0.22738 0.51337 0.26005 0.51544 0.24637 0.51562 0.23901 0.51323 0.26076 0.51441 0.24748 0.51221 0.26367 0.51051 0.27408 0.50834 0.21559 0.51380 0.22814 0.51708 0.23572 0.51632 0.27209 0.51620 0.27139 0.51657 0.24488 0.51638 0.24295 0.51585 0.25478 0.51538 0.24989 0.51612 0.25435 0.51577 0.25164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.453962 0.012185 -0.019659 -0.388308 -0.383281 -0.444504 -0.453510 -0.318183 -0.478226 -0.218021 0.271551 0.198573 0.389758 0.418849 -0.373685 -0.329049 -0.420613 -0.415829 -0.418448 -0.422196 -0.247025 -0.258371 -0.246354 -0.240964 0.272744 0.232176 0.248088 0.261710 0.226581 0.238187 0.245367 0.226017 0.238105 0.224124 0.215411 0.276062 0.258065 0.247209 0.211589 0.212407 0.238549 0.240669 0.229367 0.234729 0.229525 0.232594 0.00000 1.63264685e-01 1.19291301e+00 2.28246878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4150 3.0321 0.0580 3.0609 -130.1421 -132.0086 -131.8681 -18.7571 7.6097 -1.8453 1.1975 -0.6690 -0.5285 -18.7571 7.6097 -1.8453 18.3315 -17.0892 22.7735 64.0619 137.2967 39.2012 17.2950 4.2984 -7.6402 -19.3111 -7958.9690 -3436.8911 -955.3406 30.1831 22.1157 291.9637 51.7086 -67.0873 70.6434 -1993.2528 -1493.9507 -745.3171 0.7026 -20.2153 104.8611 0 -996.720581 9.956E-9 7.36E-5 0.8903097,-0.4973847,-0.392925,-13.9454155,5.6576408,-1.3719186 C01 [X(C21H22N2O1)] 0.1632647 1.192913 0.0228247 @ -0.000006445 -0.000230154 -0.000050839 0.000020571 -0.000001555 -0.000027749 -0.000027932 -0.000048023 -0.000197890 -0.000157632 0.000204679 0.000235137 0.000106935 0.000198859 -0.000189160 0.000030952 -0.000055778 -0.000004921 0.000067749 -0.000120772 0.000017108 -0.000127923 -0.000079225 -0.000091868 0.000174878 -0.000066976 0.000204381 -0.000224958 0.000057819 0.000246282 0.000081631 -0.000035944 -0.000105130 -0.000011799 -0.000000384 -0.000123616 -0.000055966 0.000055953 0.000057174 -0.000082081 -0.000031886 0.000061104 -0.000044523 -0.000014857 -0.000014153 0.000026913 -0.000009877 -0.000064643 0.000058767 0.000025609 0.000018651 0.000003883 -0.000020286 0.000004494 0.000039498 0.000026830 0.000021032 0.000005431 0.000020222 0.000044194 0.000014282 0.000008400 0.000008840 0.000005810 0.000011827 0.000027055 -0.000004754 -0.000010272 -0.000042270 0.000002440 -0.000004750 -0.000058063 0.000033469 -0.000064350 -0.000033497 -0.000050137 -0.000013696 -0.000042727 -0.000088447 -0.000067165 0.000037167 -0.000034510 -0.000001660 0.000008293 0.000049183 0.000020194 -0.000073175 -0.000018506 0.000048385 0.000046079 -0.000025811 0.000078211 -0.000073505 0.000004365 0.000013450 0.000036593 -0.000031726 0.000092437 0.000040820 0.000118993 0.000006879 0.000098317 0.000094762 -0.000011839 0.000039164 0.000056912 0.000000310 -0.000067970 0.000036114 0.000014162 -0.000012868 -0.000011325 0.000003757 0.000002180 0.000017178 0.000016097 -0.000020415 -0.000014551 -0.000020852 -0.000000882 0.000002956 0.000000656 -0.000002538 -0.000001487 -0.000003025 -0.000004982 0.000001934 -0.000011318 -0.000011565 0.000009931 0.000004321 -0.000009144 -0.000014876 0.000020026 0.000038000 -0.000030149 -0.000004440 0.000031509 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000212934 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31837.inp" -scrdir="/scratch/" chk=000212934-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212934 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000097 0.081855 0.025512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.316763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.0997504507 284 664 284 85 85 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417364 0.000000 4.240121 3.779076 0.000000 2.472193 1.551472 4.319557 0.000000 2.460555 1.547631 4.945305 2.391153 0.000000 3.727405 2.480229 4.970627 1.544390 2.474944 0.000000 3.722419 2.472757 5.312650 2.482818 1.542073 1.574300 0.000000 2.423009 1.536068 2.422747 2.538971 2.525165 3.143751 3.113162 0.000000 2.789744 2.537125 1.479909 3.229966 3.891454 4.200049 4.532934 1.540471 0.000000 5.144783 4.915544 1.314312 5.559862 6.080298 6.279654 6.560808 3.572298 2.462728 0.000000 6.533527 6.125404 2.380983 6.653723 7.168530 7.142854 7.431430 4.681208 3.795175 1.500696 0.000000 5.252023 5.424065 2.507824 6.209401 6.664520 7.177398 7.416140 4.305913 3.007714 1.504587 2.588915 0.000000 7.517840 7.156935 3.582320 7.854769 8.063068 8.285332 8.382328 5.666363 4.915455 2.579146 1.432580 3.215219 0.000000 6.111129 6.381878 3.675165 7.362006 7.467322 8.293271 8.329104 5.251471 4.161848 2.581987 3.233696 1.433675 3.223166 0.000000 7.076961 6.485671 2.868396 6.702806 7.532797 7.031816 7.532646 5.105388 4.304164 2.495989 1.419658 3.720667 2.461594 4.569402 0.000000 4.933364 5.354537 3.089827 5.973691 6.754226 7.160751 7.583765 4.561661 3.082847 2.509168 3.701182 1.421518 4.525260 2.459183 4.540748 0.000000 7.556251 7.384787 4.171539 8.319460 8.214811 8.849498 8.752379 5.951220 5.243656 3.091240 2.569242 3.179602 1.465923 2.560800 3.840677 4.565399 0.000000 6.986525 7.066540 4.201628 8.117708 7.960224 8.844136 8.720035 5.777793 4.952151 3.091334 3.192912 2.567785 2.567728 1.465337 4.592130 3.836595 1.373705 0.000000 8.786115 8.296073 4.715740 8.885211 9.125655 9.151253 9.270449 6.778618 6.135630 3.858312 2.455802 4.594474 1.429262 4.575337 2.803643 5.839815 2.467460 3.764193 0.000000 6.530500 7.074671 4.850549 8.098828 8.176899 9.181535 9.204506 6.160121 5.034551 3.862196 4.609415 2.458304 4.566248 1.428198 5.890292 2.801919 3.750515 2.465943 5.848666 0.000000 8.417766 7.739058 4.215252 7.903910 8.679281 8.061607 8.537024 6.334684 5.667219 3.809209 2.467472 4.951294 2.857735 5.590197 1.408113 5.837822 4.320575 5.342283 2.438128 6.909706 0.000000 5.504325 6.211161 4.441155 6.903549 7.576463 8.207703 8.572755 5.620850 4.225675 3.821589 4.937507 2.471615 5.544678 2.855978 5.852717 1.408381 5.311743 4.316320 6.857573 2.437214 7.088020 0.000000 9.193632 8.565847 4.983419 8.923253 9.416928 9.070363 9.358002 7.080963 6.462202 4.345122 2.849068 5.309438 2.477056 5.592895 2.440913 6.395709 3.779570 5.004048 1.404949 6.892460 1.417073 7.530679 0.000000 6.274011 7.013997 5.171021 7.911787 8.239781 9.157270 9.327338 6.333221 5.076550 4.352967 5.312125 2.852743 5.564995 2.476013 6.435445 2.439428 4.980717 3.777002 6.866472 1.405294 7.564718 1.415682 7.754886 0.000000 2.481960 2.101058 5.215190 1.101048 2.733263 2.224799 3.026772 3.411460 3.978844 6.389678 7.575150 6.860374 8.779578 7.989089 7.669441 6.446902 9.170383 8.849752 9.865249 8.575388 8.906415 7.209080 9.936879 8.242096 0.000000 2.880647 2.173578 3.796615 1.099965 3.352558 2.240358 3.404703 2.651576 2.832865 4.998895 6.056954 5.666452 7.352214 6.934467 5.996263 5.338848 7.933538 7.765961 8.360331 7.696872 7.214680 6.335882 8.317216 7.452874 1.792227 0.000000 2.842357 2.164173 4.966843 3.354969 1.100271 3.418487 2.246543 2.635941 4.036792 5.973854 7.023477 6.508599 7.749128 7.125591 7.544133 6.770377 7.746975 7.475319 8.818201 7.830839 8.656086 7.553130 9.241096 8.038872 3.761075 4.197905 0.000000 2.479470 2.097821 5.796161 2.714699 1.101788 2.982351 2.221729 3.404950 4.586452 6.897013 8.079279 7.324926 8.993765 8.111971 8.471743 7.251413 9.081371 8.709471 10.110652 8.675025 9.664474 7.927248 10.427308 8.603939 2.595956 3.751629 1.793305 0.000000 4.443964 3.368079 5.985981 2.190749 3.218325 1.103319 2.227342 4.213139 5.185289 7.294096 8.145970 8.167703 9.325684 9.321094 7.944938 8.049490 9.928560 9.918447 10.160603 10.169876 8.938094 9.054135 10.005385 10.063893 2.425619 2.835449 4.230613 3.428978 0.000000 4.395934 3.069182 4.608494 2.203056 3.249975 1.103607 2.219494 3.221377 4.155886 5.915695 6.585766 6.988798 7.742152 8.143931 6.306822 7.087261 8.453351 8.604908 8.483649 9.156136 7.231231 8.257384 8.277356 9.219492 3.088974 2.441933 4.018678 3.952318 1.776561 0.000000 4.352842 3.023219 5.104811 3.221476 2.197871 2.219195 1.103670 3.130279 4.605464 6.311430 7.006571 7.305343 7.855334 8.149926 7.085127 7.672167 8.255901 8.365585 8.637836 9.141397 7.975624 8.748752 8.710951 9.422962 3.965703 3.951769 2.458215 3.096782 2.973872 2.355520 0.000000 4.468670 3.382313 6.415642 3.261442 2.193193 2.230043 1.103163 4.186757 5.603308 7.660569 8.521822 8.492351 9.448864 9.377844 8.600969 8.629237 9.794517 9.754243 10.310563 10.214972 9.567231 9.570529 10.382425 10.315625 3.529611 4.253382 2.822730 2.443972 2.382406 2.947472 1.777173 0.000000 2.757216 2.128999 2.834863 3.442120 2.622541 3.896383 3.426435 1.102453 2.177009 3.737885 4.801352 4.354454 5.543692 5.025507 5.448424 4.821962 5.597617 5.374112 6.681715 5.912524 6.618447 5.777798 7.163832 6.255851 4.208077 3.713487 2.258307 3.515998 4.966000 4.028260 3.278790 4.418900 0.000000 3.364901 2.179117 2.516591 2.645419 2.843436 2.750378 2.848011 1.105598 2.181075 3.772757 4.591686 4.814454 5.614971 5.813324 4.754641 5.192407 6.116104 6.185892 6.550717 6.873850 5.857177 6.384807 6.672984 7.133073 3.693891 2.691975 3.044663 3.849428 3.843068 2.491182 2.608440 3.945757 1.802059 0.000000 2.855995 2.662595 2.113074 2.837017 4.165885 3.986457 4.676026 2.173835 1.108676 3.074954 4.331668 3.549289 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1.095193 5.270756 4.730407 6.194120 3.897107 5.748454 2.167777 6.529520 3.430304 5.771809 4.555121 6.636144 6.925690 7.345192 6.431330 7.312360 8.187653 4.789444 4.827075 2.543832 2.532543 4.031868 0.000000 8.434659 8.220128 5.136778 9.204283 8.921632 9.635327 9.425177 6.772530 6.211566 4.138483 3.479354 4.258975 2.164364 3.495533 4.611504 5.639414 1.099199 2.103078 2.601155 4.519595 4.830923 6.309564 4.000260 5.837889 10.077137 8.877624 8.364659 9.810941 10.724017 9.218452 8.844029 10.432455 6.313772 6.885138 7.087917 6.149784 5.573507 6.367327 0.000000 7.548813 7.726468 5.177099 8.889874 8.517114 9.625111 9.372123 6.509674 5.787551 4.137599 4.269789 3.483587 3.502339 2.166926 5.662825 4.620544 2.105099 1.099061 4.533608 2.609111 6.338251 4.843168 5.860808 4.012246 9.573805 8.619406 7.930154 9.216047 10.706182 9.452866 9.016438 10.366090 5.971761 6.989054 6.668415 5.314077 6.377420 5.595721 2.343373 0.000000 9.589974 9.134987 5.652375 9.819314 9.887840 10.064786 10.073101 7.609236 7.024183 4.746267 3.445192 5.312421 2.177045 5.022440 3.900374 6.607853 2.637726 3.964971 1.096794 6.188548 3.432559 7.504738 2.168759 7.327204 10.795554 9.346964 9.487775 10.873859 11.093188 9.419004 9.394841 11.091979 7.392851 7.417820 7.715127 7.272651 4.993640 7.075903 2.311902 4.505688 0.000000 7.355504 7.918164 5.766848 9.031797 8.913651 10.074417 9.981993 6.994437 5.984700 4.748209 5.333145 3.447120 5.023139 2.176196 6.666309 3.898586 3.956727 2.637021 6.202397 1.096675 7.570574 3.431373 7.369196 2.168983 9.504680 8.691800 8.465084 9.403042 11.082304 10.062118 9.873802 10.968653 6.618649 7.710326 6.640843 5.211344 7.138186 4.993777 4.495471 2.317810 6.357333 0.000000 8.977752 8.214445 4.893651 8.186417 9.140860 8.237275 8.841043 6.890723 6.279835 4.670632 3.456509 5.850589 3.953182 6.598285 2.175404 6.599185 5.415870 6.424019 3.433548 7.894875 1.095471 7.871141 2.185190 8.458217 9.187833 7.451794 9.214927 10.122009 9.023921 7.323551 8.284863 9.832242 7.287309 6.297715 6.414830 7.038573 2.516452 6.365401 5.902369 7.429106 4.341183 8.596261 0.000000 5.654381 6.488707 5.136411 7.033066 7.899895 8.433534 8.911330 6.120497 4.729610 4.681972 5.827090 3.458653 6.541837 3.950838 6.601279 2.173774 6.388248 5.410670 7.825857 3.433421 7.853760 1.094956 8.404279 2.185307 7.194158 6.432893 7.990769 8.130452 9.186409 8.553699 9.206004 9.866603 6.391605 6.909258 4.614700 3.996871 6.400625 2.494426 7.395034 5.916324 8.512636 4.341263 8.552400 0.000000 10.244018 9.565298 6.044321 9.877925 10.360759 9.932054 10.215144 8.082177 7.524029 5.440186 3.944548 6.384910 3.465694 6.601838 3.436701 7.462719 4.639793 5.918886 2.172418 7.867258 2.185474 8.571060 1.095494 8.758636 10.908903 9.275270 10.177446 11.391549 10.837630 9.085316 9.513907 11.209845 8.154960 7.607756 7.958309 8.072173 4.350520 7.588501 4.666538 6.694546 2.498270 8.278074 2.523227 9.437342 0.000000 6.935842 7.810869 6.236549 8.722015 9.004597 10.025083 10.171910 7.254654 6.039328 5.447452 6.389150 3.947921 6.574436 3.464633 7.507983 3.435052 5.895364 4.637383 7.842016 2.172771 8.612283 2.183808 8.762602 1.095267 8.954533 8.296173 8.793494 9.274174 10.898784 10.155399 10.323465 11.123631 7.148023 8.109475 6.337568 5.125465 7.656496 4.338645 6.670439 4.679108 8.234638 2.498844 9.501376 2.523891 9.742072 0.000000 C21H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,15,16,17,18,9,4,5,8,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4,24.1/rA:46O1N4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s4;s5s6;s2;s3s8;s3;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3146172 0.1452006 0.1121318 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= 17766 NPrTT= 90670 LenC2= 15132 LenP2D= 47129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.314323328727 -995.138290960314 1.176032368413 -996.165511595279 -1.027220634965 -991.250635627042 4.914875968236 -996.693101131972 -5.442465504929 -996.707141247045 -0.014040115073 -996.716564593128 -0.009423346083 -996.720115056348 -0.003550463220 -996.720244757906 -0.000129701557 -996.720294686068 -0.000049928162 -996.720299437148 -0.000004751081 -996.720307110550 -0.000007673401 -996.720312676701 -0.000005566152 -996.720317337805 -0.000004661104 -996.720500150231 -0.000182812426 -996.720500803083 -0.000000652852 -996.720500635387 0.000000167697 -996.720501036462 -0.000000401075 -996.720501049583 -0.000000013121 -996.720501050982 -0.000000001400 -996.720501051237 -0.000000000255 -996.720501051264 -0.000000000026 -996.720501051245 0.000000000019 -996.720501051 23 9.916042025857e+02 -6.164102273066e+03 2.252677818979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518662. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 8.60D+02 1.84D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.54D+02 2.43D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.47D-01 6.49D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.07D-04 1.60D-03. 88 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.18D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.20D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.91D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.289 19.491 321.187 -35.927 6.639 191.379 438.281 47.460 659.409 -115.569 21.991 386.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5512.300S 2017-11-17T21:57:05.000+01:00 -18.66753 -14.10877 -13.98943 -9.95083 -9.92879 -9.92876 -9.92683 -9.92514 -9.92250 -9.92219 -9.91814 -9.91502 -9.91240 -9.91227 -9.91164 -9.91106 -9.91102 -9.91084 -9.91012 -9.91004 -9.90844 -9.90754 -9.90731 -9.90420 -0.93358 -0.84433 -0.78759 -0.78038 -0.76609 -0.72988 -0.71562 -0.69172 -0.68741 -0.68090 -0.67286 -0.65703 -0.64800 -0.60034 -0.58142 -0.56619 -0.54534 -0.54138 -0.54024 -0.51848 -0.50481 -0.49524 -0.46336 -0.45140 -0.44462 -0.44055 -0.43267 -0.42527 -0.42315 -0.41266 -0.40090 -0.39845 -0.39259 -0.38356 -0.38011 -0.37634 -0.37095 -0.36668 -0.34840 -0.34305 -0.34080 -0.33300 -0.33018 -0.32373 -0.32004 -0.31842 -0.31641 -0.31179 -0.30404 -0.29975 -0.29565 -0.29372 -0.27663 -0.26900 -0.23876 -0.22526 -0.22102 -0.19521 -0.19077 -0.13392 -0.13234 -0.08014 -0.07228 -0.03645 -0.03324 -0.00631 0.02409 0.04701 0.06416 0.07625 0.08254 0.08781 0.09337 0.09597 0.10210 0.10388 0.10811 0.11044 0.11285 0.11965 0.12368 0.13165 0.13445 0.13645 0.14042 0.14084 0.14504 0.15143 0.16459 0.16553 0.17973 0.18432 0.18733 0.18954 0.19317 0.19762 0.20086 0.21378 0.21419 0.21577 0.22171 0.23253 0.23372 0.24238 0.24262 0.24996 0.25225 0.25517 0.25657 0.26465 0.26737 0.27107 0.27684 0.28159 0.28798 0.29101 0.29333 0.29743 0.30528 0.30829 0.32108 0.32893 0.33297 0.33724 0.33959 0.34499 0.34617 0.35309 0.36038 0.36162 0.36505 0.36686 0.36878 0.37128 0.37695 0.37968 0.38329 0.38992 0.39579 0.39958 0.40400 0.40966 0.41156 0.41636 0.42105 0.42337 0.42840 0.43151 0.43792 0.44027 0.44486 0.44887 0.45363 0.46673 0.48902 0.49307 0.50945 0.52229 0.52663 0.53757 0.54604 0.55271 0.55920 0.56896 0.57420 0.57999 0.59185 0.60533 0.62128 0.62744 0.63118 0.63489 0.65667 0.66609 0.66934 0.68058 0.70629 0.71646 0.71838 0.72740 0.75871 0.76347 0.78558 0.79429 0.80487 0.82619 0.83273 0.84942 0.86380 0.87384 0.89220 0.90627 0.92331 0.92949 0.93666 0.94287 0.95338 0.95754 0.96065 0.96652 0.98949 0.99457 0.99916 1.00924 1.01091 1.02823 1.03594 1.05824 1.06930 1.09314 1.10138 1.11814 1.12199 1.13809 1.14301 1.15300 1.15868 1.18876 1.20092 1.20555 1.22186 1.23597 1.25545 1.27074 1.28399 1.30059 1.30570 1.32847 1.41646 1.43055 1.46665 1.48621 1.49213 1.53162 1.55698 1.67277 22.26427 22.43206 22.46859 22.49788 22.54796 22.56999 22.57574 22.57807 22.57983 22.58438 22.61376 22.64728 22.66165 22.66837 22.67663 22.68541 22.70082 22.72405 22.76021 22.77776 22.79523 31.46280 31.56608 41.57353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.454002 0.012416 -0.019626 -0.388547 -0.383336 -0.444542 -0.453357 -0.317936 -0.478294 -0.217622 0.271699 0.198561 0.389508 0.418849 -0.373868 -0.329241 -0.420629 -0.415755 -0.418501 -0.422159 -0.247056 -0.258314 -0.246457 -0.240947 0.272793 0.232210 0.248087 0.261681 0.226576 0.238185 0.245310 0.225988 0.238041 0.224014 0.215389 0.276053 0.258091 0.247242 0.211578 0.212391 0.238593 0.240673 0.229409 0.234679 0.229570 0.232604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.454002 0.012416 -0.019626 0.116456 0.126432 0.020219 0.017940 0.144119 0.013148 -0.217622 0.271699 0.198561 0.389508 0.418849 -0.115777 -0.081999 -0.209051 -0.203364 -0.179908 -0.181487 -0.017647 -0.023635 -0.016886 -0.008343 0.00000 1.11236412e-03 -1.20131028e+00 8.56779452e-02 2.64288998e+02 1.94913705e+01 3.21187165e+02 -3.59274546e+01 6.63876168e+00 1.91379005e+02 -29.1372 -12.0686 -5.9403 -0.0006 -0.0001 0.0005 5.7511 15.2354 35.2876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.8334 12.6198 35.1259 50.9131 66.8367 88.7570 100.0033 117.2717 156.9320 168.2988 181.4987 197.5976 219.6903 241.4228 279.0620 304.1024 322.7986 335.0868 360.6116 389.6326 396.0753 419.1402 451.3373 469.0378 475.9164 482.0695 524.3785 542.6627 579.6320 588.7288 595.8783 613.9845 634.9184 671.4857 683.5335 712.9039 715.8310 729.4842 747.9753 776.9285 781.5390 784.2274 792.0567 803.8411 814.6253 832.0221 851.7053 864.7298 876.3078 887.3872 890.5826 924.9037 932.7751 938.9795 955.1062 960.7304 968.3730 972.5370 985.2820 989.7464 995.0859 1010.5522 1039.4132 1048.0961 1053.4321 1063.2270 1091.8402 1098.4789 1103.3102 1116.1324 1164.1324 1170.0884 1173.4270 1176.3750 1179.1356 1182.6457 1206.9107 1228.4704 1229.5297 1241.3442 1246.7756 1251.5554 1258.7438 1274.1430 1293.0922 1296.8957 1301.7766 1308.1893 1314.9424 1321.4158 1360.4193 1380.2718 1387.2104 1410.5332 1418.6613 1442.4346 1455.3731 1456.8644 1466.6864 1474.4065 1475.9948 1476.3776 1487.1086 1493.9066 1557.0385 1568.9071 1581.1242 1603.8085 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