Gaussian 09 GINC-KIMIK2076 CBGUSER 000182199 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24636.inp" -scrdir="/scratch/" chk=000182199.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 000182199 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 18 19 20 20 20 21 22 22 23 23 23 24 24 10 17 9 21 14 17 21 8 9 14 15 9 10 13 25 11 16 26 27 12 28 12 18 29 30 31 17 20 32 19 33 34 35 19 36 37 38 39 40 41 42 43 22 23 24 44 45 46 47 48 1.4731 1.3925 1.4769 1.3852 1.2037 1.1986 1.2051 1.5626 1.5387 1.5716 1.5287 1.533 1.5524 1.5511 1.1315 1.5381 1.5161 1.127 1.1209 1.5246 1.1105 1.5401 1.5328 1.1194 1.113 1.1123 1.5291 1.5213 1.1202 1.4891 1.1046 1.0971 1.0996 1.3406 1.0804 1.0973 1.0961 1.0952 1.0775 1.1007 1.1001 1.0989 1.4976 1.4887 1.3312 1.1023 1.1069 1.0977 1.0824 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 10 9 8 8 8 9 9 14 9 9 9 10 10 13 6 6 6 11 11 16 2 2 2 6 6 7 1 1 1 7 7 12 8 8 8 12 12 18 10 10 10 11 11 30 7 7 7 17 17 20 3 3 6 6 6 6 33 33 34 8 8 19 1 1 4 11 11 11 37 37 38 14 14 16 13 13 13 41 41 42 2 2 5 21 21 23 22 22 22 44 44 45 22 22 47 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 17 21 9 14 15 14 15 15 10 13 25 13 25 25 11 16 26 16 26 26 6 7 27 7 27 27 7 12 28 12 28 28 12 18 29 18 29 29 11 30 31 30 31 31 17 20 32 20 32 32 6 19 19 33 34 35 34 35 35 19 36 36 4 13 13 37 38 39 38 39 39 16 40 40 41 42 43 42 43 43 5 22 22 23 24 24 44 45 46 45 46 46 47 48 48 111.2308 117.9967 112.0841 102.0574 115.376 111.3219 110.7261 104.6758 121.1976 114.6175 104.3669 104.3392 104.9981 106.0523 115.2882 104.2128 107.2491 114.9108 108.4512 106.1134 102.2472 105.2359 107.2467 120.8529 109.9609 110.1167 103.8487 105.0206 103.2707 119.0094 111.822 111.9776 110.4417 110.6535 108.8912 110.8932 107.7686 108.0951 113.8779 108.0412 109.8516 109.9304 110.0971 104.615 103.1206 116.2421 109.6207 109.565 109.1038 108.9169 125.8862 127.555 106.5361 111.7795 111.6324 111.3444 107.4501 107.1399 107.239 112.3546 120.2786 127.3325 118.8793 109.8975 131.2153 111.1477 112.2396 111.9285 106.8258 106.9673 107.4266 110.37 120.7096 128.9203 111.0447 112.234 111.282 107.624 106.7088 107.6931 121.2878 108.5954 130.1099 112.4142 121.2418 126.3325 111.0576 111.9181 112.4637 106.4827 107.4095 107.1896 122.9171 124.0084 113.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 17 17 17 10 10 21 21 21 9 9 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 9 10 10 10 25 25 25 6 6 6 16 16 16 26 26 26 6 6 11 11 26 26 1 1 1 7 7 7 28 28 28 8 8 8 18 18 18 29 29 29 8 8 8 12 12 12 29 29 29 7 7 20 20 32 32 7 7 7 17 17 17 32 32 32 3 3 6 6 8 8 36 36 2 2 5 5 21 21 21 24 24 24 21 21 23 23 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 22 10 10 10 17 17 9 9 9 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 24 24 24 24 7 12 28 4 13 6 7 27 5 22 11 16 26 11 16 26 11 16 26 2 7 27 2 7 27 2 7 27 3 19 3 19 3 19 33 34 35 33 34 35 33 34 35 2 6 27 2 6 27 2 6 27 1 12 28 1 12 28 1 12 28 17 20 32 17 20 32 17 20 32 12 18 29 12 18 29 12 18 29 19 36 19 36 19 36 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 37 38 39 37 38 39 37 38 39 1 4 1 4 1 4 41 42 43 41 42 43 41 42 43 16 40 16 40 14 40 14 40 23 24 23 24 44 45 46 44 45 46 47 48 47 48 -20.9831 104.6994 -137.8231 -175.2228 5.6906 -136.0755 96.8381 -20.4071 -13.2921 165.8425 -93.7004 139.4141 27.1779 147.0959 20.2104 -92.0258 34.2628 -92.6227 155.1411 -69.6563 46.6336 176.6641 43.9446 160.2345 -69.735 159.9515 -83.7586 46.2719 162.5138 -19.1136 42.7733 -138.8541 -76.8926 101.48 -75.0656 45.3222 165.1414 53.5717 173.9595 -66.2213 173.6364 -65.9758 53.8434 101.5613 -13.1978 -143.1606 -131.8582 113.3827 -16.5801 -16.3053 -131.0644 98.9728 158.4764 42.2498 -90.829 27.3715 -88.855 138.0662 -83.9719 159.8015 26.7227 -158.7471 -38.8615 85.1577 -23.8991 95.9865 -139.9942 86.6799 -153.4345 -29.4153 47.7077 170.885 -70.4416 168.9602 -67.8625 50.8109 -72.5147 50.6625 169.3359 -15.573 166.4046 -142.693 39.2846 97.4791 -80.5433 158.7168 36.2883 -77.2731 -85.6774 151.8941 38.3327 47.3344 -75.0941 171.3445 41.556 162.9405 -82.3215 -81.4818 39.9027 154.6407 160.3906 -78.2249 36.5131 178.2556 -62.1748 58.7158 -58.829 60.7406 -178.3688 59.1001 178.6698 -60.4397 12.0759 -166.8609 -112.3039 68.7594 128.5389 -50.3979 -167.3159 -46.802 73.9679 -50.9697 69.5443 -169.6858 68.3027 -171.1833 -50.4134 -170.9251 9.0466 10.738 -169.2902 3.1078 -176.861 -179.0401 0.9911 -96.1066 85.0479 82.9264 -95.9191 -74.2364 44.6212 165.3573 104.5383 -136.6041 -15.868 178.4111 -1.3407 -0.2641 179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16741 LenP2D= 53254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.02D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00275 0.00308 0.00335 0.00372 0.00422 0.00557 0.00583 0.00779 0.00871 0.01028 0.01121 0.01376 0.01699 0.01991 0.02016 0.02287 0.02572 0.02785 0.03000 0.03023 0.03149 0.03354 0.03467 0.03576 0.03891 0.03974 0.03996 0.04212 0.04451 0.04573 0.04727 0.05000 0.05063 0.05319 0.05357 0.05390 0.05429 0.05515 0.05635 0.05671 0.05773 0.05833 0.06183 0.06380 0.06559 0.06729 0.07207 0.07422 0.07709 0.08244 0.08399 0.08736 0.09253 0.11634 0.12108 0.13766 0.14597 0.14826 0.15576 0.15893 0.15934 0.15975 0.15994 0.15997 0.16000 0.16002 0.16004 0.16006 0.16015 0.16025 0.16035 0.16069 0.16155 0.16414 0.16732 0.18373 0.19353 0.19437 0.21110 0.21535 0.23633 0.24197 0.24712 0.24851 0.24993 0.25198 0.25328 0.25437 0.26100 0.26938 0.27274 0.28107 0.28556 0.28940 0.29232 0.29288 0.29435 0.29829 0.30091 0.30185 0.30801 0.30975 0.31349 0.31532 0.31639 0.31953 0.32211 0.32314 0.32515 0.32577 0.32919 0.33344 0.33435 0.33566 0.33611 0.33706 0.33742 0.33861 0.33972 0.33998 0.34055 0.34139 0.34206 0.34480 0.35214 0.35777 0.35864 0.36048 0.36400 0.37830 0.44479 0.47964 0.52669 0.59203 0.86811 1.02510 1.04852 RFO step: Lambda=-1.15650946D-07. 1 2 0.00101468 0.00000053 0.00000033 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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1.96806 1.93684 1.87543 1.88475 1.89611 2.13381 1.98153 2.16781 2.00334 2.11397 2.16573 1.93726 1.93027 1.93695 1.85583 1.90059 1.90073 2.11045 2.11834 2.05431 -0.39999 1.82763 -2.42029 -3.03414 0.09662 -2.62110 1.43716 -0.59904 -0.10502 3.04481 -1.62814 2.38693 0.45065 2.58297 0.31485 -1.62143 0.64565 -1.62247 2.72444 -1.17436 0.89838 3.13351 0.82502 2.89775 -1.15030 2.81782 -1.39263 0.84250 2.92224 -0.29377 0.82604 -2.38997 -1.27461 1.79257 -1.23905 0.87801 2.93952 1.03069 -3.13543 -1.07392 3.10126 -1.06486 0.99665 1.64124 -0.39668 -2.63871 -2.35916 1.88611 -0.35592 -0.37823 -2.41615 1.62500 2.91706 0.84990 -1.42642 0.54113 -1.52603 2.48084 -1.34522 2.87081 0.59450 -2.89102 -0.75694 1.40235 -0.48544 1.64863 -2.47526 1.40590 -2.74321 -0.58391 0.86093 3.01215 -1.20327 3.01643 -1.11552 0.95223 -1.21814 0.93308 3.00084 -0.24982 2.95040 -2.52535 0.67486 1.69968 -1.38330 2.83171 0.73234 -1.25243 -1.42588 2.75793 0.77317 0.85797 -1.24140 3.05702 0.62501 2.70251 -1.55678 -1.52975 0.54774 2.57164 2.70260 -1.50309 0.52081 3.07743 -1.11987 0.98476 -1.04249 1.04340 -3.13516 1.00215 3.08804 -1.09052 0.25133 -2.90206 -2.00118 1.12862 2.25034 -0.90305 3.12864 -1.07506 1.05672 -1.08536 0.99412 3.12591 0.95602 3.03549 -1.11590 -3.06549 0.06752 0.15325 -2.99692 0.06356 -3.06896 -3.13830 0.01236 3.07524 -0.08348 -0.05793 3.06654 -1.03267 1.02288 3.13442 2.12663 -2.10101 0.01053 -3.13038 -0.00297 -0.00756 3.11985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.005022 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 18 19 20 20 20 21 22 22 23 23 23 24 24 10 17 9 21 14 17 21 8 9 14 15 9 10 13 25 11 16 26 27 12 28 12 18 29 30 31 17 20 32 19 33 34 35 19 36 37 38 39 40 41 42 43 22 23 24 44 45 46 47 48 1.5074 1.4172 1.5117 1.4025 1.2581 1.2408 1.2582 1.5663 1.5446 1.5696 1.5569 1.5568 1.5662 1.5605 1.1069 1.5554 1.5218 1.1139 1.1059 1.5412 1.1041 1.5628 1.5495 1.1084 1.1064 1.1028 1.5376 1.5493 1.1046 1.4826 1.0979 1.1046 1.1048 1.3659 1.0955 1.1047 1.1071 1.1049 1.0925 1.1038 1.1035 1.1036 1.4964 1.5144 1.362 1.1051 1.1048 1.1024 1.0959 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A90 A91 A92 A93 A94 A95 10 9 8 8 8 9 9 14 9 9 9 10 10 13 6 6 6 11 11 16 2 2 2 6 6 7 1 1 1 7 7 12 8 8 8 12 12 18 10 10 10 11 11 30 7 7 7 17 17 20 3 3 6 6 6 6 33 33 34 8 8 19 1 1 4 11 11 11 37 37 38 14 14 16 13 13 13 41 41 42 2 2 5 21 21 23 22 22 22 44 44 45 22 22 47 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 17 21 9 14 15 14 15 15 10 13 25 13 25 25 11 16 26 16 26 26 6 7 27 7 27 27 7 12 28 12 28 28 12 18 29 18 29 29 11 30 31 30 31 31 17 20 32 20 32 32 6 19 19 33 34 35 34 35 35 19 36 36 4 13 13 37 38 39 38 39 39 16 40 40 41 42 43 42 43 43 5 22 22 23 24 24 44 45 46 45 46 46 47 48 48 110.5773 115.7761 112.2392 103.305 114.6492 110.2435 112.693 102.7705 120.9987 117.7515 103.8932 104.82 103.7264 103.3416 117.3261 103.4659 106.5153 116.606 106.4897 105.492 103.1019 106.9967 106.3946 120.0299 110.0936 109.2203 102.3151 107.0022 104.6619 120.5579 110.8938 109.8859 111.5301 110.6863 108.7124 110.3384 107.4321 108.0064 115.1135 106.3251 109.3217 108.5901 111.2067 105.7516 102.4502 120.3017 108.6468 109.9346 107.936 107.0293 124.956 127.7606 107.1272 113.2992 110.2626 109.1294 108.0988 108.1757 107.7059 112.8718 122.3285 124.7081 121.4621 110.0283 128.5061 110.6307 111.2271 112.1758 107.5883 107.4007 107.6106 109.7227 122.898 127.3772 108.8566 112.7557 110.9756 107.458 107.9864 108.6413 122.2667 113.5343 124.1973 114.7797 121.1178 124.0948 110.9936 110.5903 110.9786 106.3335 108.9077 108.8998 120.9243 121.3658 117.705 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 17 17 17 10 10 21 21 21 9 9 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 25 25 25 9 9 9 10 10 10 25 25 25 6 6 6 16 16 16 26 26 26 6 6 11 11 26 26 1 1 1 7 7 7 28 28 28 8 8 8 18 18 18 29 29 29 8 8 8 12 12 12 29 29 29 7 7 20 20 32 32 7 7 7 17 17 17 32 32 32 3 3 6 6 8 8 36 36 2 2 5 5 21 21 21 24 24 24 21 21 23 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 10 17 17 9 9 9 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 24 24 24 7 12 28 4 13 6 7 27 5 22 11 16 26 11 16 26 11 16 26 2 7 27 2 7 27 2 7 27 3 19 3 19 3 19 33 34 35 33 34 35 33 34 35 2 6 27 2 6 27 2 6 27 1 12 28 1 12 28 1 12 28 17 20 32 17 20 32 17 20 32 12 18 29 12 18 29 12 18 29 19 36 19 36 19 36 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 37 38 39 37 38 39 37 38 39 1 4 1 4 1 4 41 42 43 41 42 43 41 42 43 16 40 16 40 14 40 14 40 23 24 23 24 44 45 46 44 45 46 47 48 47 -22.8755 104.7807 -138.6252 -173.8985 5.4772 -150.2122 82.3112 -34.3528 -6.0218 174.4333 -93.2979 136.7547 25.8098 147.9629 18.0154 -92.9295 36.959 -92.9885 156.0666 -67.3291 51.4347 179.4847 47.2402 166.004 -65.9459 161.4189 -79.8173 48.2327 167.4311 -16.8187 47.3166 -136.9333 -73.0287 102.7215 -71.0088 50.2923 168.4038 59.0256 -179.6734 -61.5618 177.6676 -61.0314 57.0802 94.1038 -22.6706 -151.1164 -135.104 108.1216 -20.3242 -21.6038 -138.3783 93.1759 167.1198 48.6653 -81.7402 30.9923 -87.4622 142.1323 -77.0876 164.4579 34.0524 -165.6678 -43.4301 80.2941 -27.8343 94.4034 -141.8724 80.527 -157.2354 -33.5111 49.344 172.5979 -68.9276 172.8469 -63.8992 54.5753 -69.7773 53.4766 171.9511 -14.2829 169.0448 -144.6644 38.6633 97.414 -79.2583 162.2378 41.9624 -71.7692 -81.6877 158.0369 44.3053 49.1545 -71.1209 175.1475 35.8019 154.8258 -89.2156 -87.6498 31.3742 147.3328 154.838 -86.138 29.8206 176.3044 -64.1828 56.402 -59.7554 59.7573 -179.6579 57.4018 176.9145 -62.5007 14.4494 -166.2312 -114.5794 64.74 129.0079 -51.6726 179.2794 -61.5747 60.5681 -62.194 56.9519 179.0947 54.7866 173.9325 -63.9247 -175.6208 3.8906 8.7854 -171.7033 3.619 -175.8647 -179.8017 0.7146 176.1664 -4.7979 -3.3684 175.6674 -59.0836 58.6875 179.6604 121.9132 -120.3156 0.6573 -179.3787 -0.1927 -0.4359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643583 0.000000 6.716049 2.936579 0.000000 2.233362 5.910073 7.848853 0.000000 5.562236 2.259459 3.841887 6.024322 0.000000 4.466015 2.347994 2.477275 5.889442 4.023779 0.000000 2.382145 2.391964 4.529065 3.589055 3.338333 2.671545 0.000000 4.321836 2.945779 3.592750 6.192430 5.050410 1.562558 3.113420 0.000000 3.813104 1.476931 3.000068 4.953050 2.731482 1.538699 1.533020 2.572365 0.000000 1.473120 3.461122 5.438623 3.483321 4.835231 3.141015 1.552352 2.876370 2.688003 0.000000 3.760498 4.183170 4.933258 5.720306 6.133222 2.619296 3.457284 1.538116 3.471647 2.568484 0.000000 2.378779 4.240684 5.453118 4.218743 5.804936 2.976798 2.651350 2.528297 3.229711 1.524592 1.540080 0.000000 2.393031 3.645823 5.426867 2.487900 3.758013 3.744670 1.551140 4.441304 2.595626 2.451230 4.514918 3.334122 0.000000 5.975939 2.656479 1.203728 7.361124 4.194625 1.571637 3.986345 2.436722 2.568315 4.609945 3.791746 4.478903 5.071836 0.000000 4.799148 3.705514 3.095727 5.901228 4.907723 1.528673 3.402996 2.612616 2.523749 3.741069 2.988440 3.112047 3.947369 2.454433 0.000000 5.823134 3.738404 3.477301 7.703394 5.862141 2.429691 4.536467 1.516091 3.700313 4.379130 2.574642 3.903515 5.871664 2.324712 3.310750 0.000000 1.392546 4.770410 6.733392 1.198557 5.123598 4.731214 2.412651 5.026027 3.803149 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AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663863 0.000000 6.810706 3.068205 0.000000 2.320192 6.003413 7.926068 0.000000 5.277676 2.331155 4.213376 5.746678 0.000000 4.550382 2.393682 2.511890 5.994891 4.149737 0.000000 2.394220 2.466780 4.572609 3.625360 3.172171 2.686297 0.000000 4.409818 2.962241 3.671789 6.318429 5.105382 1.566260 3.160375 0.000000 3.874890 1.511748 3.019510 5.052111 2.750646 1.544576 1.556817 2.582654 0.000000 1.507436 3.469863 5.512420 3.579641 4.636290 3.180321 1.566151 2.921882 2.718079 0.000000 3.868273 4.214416 5.029708 5.868951 6.141909 2.666310 3.503429 1.555425 3.519696 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5.650764 2.456167 4.934019 2.407840 3.682810 5.190805 3.732641 4.896097 6.182857 1.482646 3.284056 1.365935 7.153022 4.493108 0.000000 3.466391 4.618693 5.423310 3.148535 4.505242 3.915461 2.697260 4.878158 3.227703 3.451897 4.839398 3.747030 1.549265 5.179237 3.491420 6.189880 2.527641 6.199401 6.341953 0.000000 5.321360 1.402482 3.700473 6.269151 1.258239 3.642180 3.154025 4.362641 2.469068 4.404896 5.563952 5.470114 4.115664 3.754586 4.876550 5.058526 5.238938 6.427715 4.761852 5.045453 0.000000 6.482882 2.425340 4.395863 7.553731 2.436999 4.731040 4.487441 5.196415 3.809853 5.538535 6.505392 6.610099 5.543880 4.507448 6.091804 5.596161 6.543342 7.137914 5.225952 6.537539 1.496427 0.000000 7.416376 3.783444 5.550416 8.159034 2.858839 6.086258 5.523714 6.661328 5.005089 6.681273 7.921809 7.877603 6.318064 5.860307 7.343872 7.101468 7.296811 8.567799 6.667988 7.330261 2.536232 1.514425 0.000000 6.942540 2.764819 4.450629 8.338377 3.649139 4.811694 5.050732 4.955811 4.269199 5.826067 6.334811 6.729604 6.333512 4.378543 6.286229 5.049802 7.245710 6.756524 4.712080 7.310125 2.490175 1.362005 2.541858 0.000000 2.690987 2.341803 5.011101 3.830394 2.697443 3.439220 1.106920 3.778205 2.115776 2.121514 4.261471 3.534399 2.111343 4.535235 4.411285 5.099648 2.737477 5.085366 5.424178 3.514812 2.664844 3.854583 4.761916 4.516483 0.000000 4.153601 2.468178 4.050692 6.174205 4.679798 2.164666 2.918552 1.113876 2.554204 2.672929 2.154904 2.856482 4.418767 2.945614 3.509589 2.112416 4.947844 2.692661 2.934028 5.153672 3.815361 4.498771 5.958759 4.208007 3.224557 0.000000 4.500087 2.109996 2.855860 5.207359 2.399327 2.186856 2.186362 3.539542 1.105877 3.575848 4.448847 4.162778 2.702288 2.844251 2.744216 4.490479 4.154752 5.771111 4.215435 2.943546 2.536021 3.964614 4.943970 4.653764 2.674109 3.629090 0.000000 2.081839 3.454986 5.820852 4.300767 4.838189 3.598754 2.214807 2.970785 3.174339 1.104136 2.795610 2.179934 3.370804 4.888940 4.540205 4.342471 3.201471 3.097093 5.216268 4.500228 4.389527 5.277713 6.451475 5.392654 2.306989 2.362892 4.161364 0.000000 4.618376 4.961137 5.161859 6.408825 6.835385 2.984083 4.253439 2.180359 4.106015 3.497764 1.108359 2.169971 5.093366 4.018663 2.858063 2.831787 5.368946 2.165886 3.828119 5.058587 6.316707 7.306765 8.731229 7.133948 5.138144 3.069760 4.877669 3.846286 0.000000 2.487358 5.284123 6.686968 4.398439 6.689485 4.175427 3.551962 3.481598 4.391831 2.134941 2.183796 1.106369 4.048147 5.644281 4.300397 4.768817 3.558256 2.575161 5.823451 4.440394 6.404081 7.492191 8.731445 7.576679 4.254501 3.660036 5.215804 2.540654 2.668355 0.000000 2.780344 4.653764 5.516841 4.145047 5.859030 3.121150 2.862820 3.086070 3.398894 2.171694 2.214850 1.102808 3.111591 4.640636 2.811236 4.417778 3.201209 3.454603 5.144040 3.027970 5.739639 7.017578 8.229675 7.267584 3.875589 3.592268 3.977929 3.085526 2.355908 1.761442 0.000000 3.197399 3.913119 5.706930 2.793874 3.107806 4.415664 2.181247 5.254942 3.077315 3.352175 5.518003 4.427431 1.104637 5.547864 4.718755 6.614139 2.151906 6.636026 6.746847 2.150078 3.860494 5.248142 5.779007 6.227533 2.254091 5.073729 2.852258 4.068627 6.108333 5.092360 4.208894 0.000000 4.279293 4.278002 4.085718 5.234294 5.387154 2.231945 3.205884 3.016919 2.874228 3.393016 2.938468 2.704644 3.436250 3.451368 1.097949 4.003017 4.262465 4.477067 4.231977 2.805895 5.317291 6.638384 7.841124 6.931531 4.292968 3.826923 3.065695 4.279312 2.713697 3.624194 1.950978 4.335194 0.000000 5.724025 4.568430 3.383676 6.954183 6.074115 2.198905 4.396027 2.817318 3.533486 4.552779 3.116304 3.718152 5.001058 2.666123 1.104606 3.077072 5.907481 4.508961 3.060657 4.483635 5.732579 6.823189 8.142384 6.838966 5.366282 3.869364 3.774314 5.168582 2.580912 4.624366 3.301999 5.805615 1.783023 0.000000 5.589744 4.022486 2.749513 6.357171 4.899470 2.184416 3.846721 3.555678 2.833319 4.577370 4.148210 4.241470 4.140905 2.613493 1.104772 4.108289 5.373318 5.662678 3.735591 3.458329 4.858244 6.100287 7.219824 6.437492 4.761628 4.327222 2.549844 5.338004 3.952306 5.267652 3.665927 4.708060 1.784025 1.784085 0.000000 6.479981 4.642390 4.560022 8.531955 6.944272 3.472515 5.428014 2.301989 4.696332 5.034486 2.940158 4.448886 6.780478 3.387164 4.251514 1.095470 7.333397 2.958352 2.184000 7.102294 5.974560 6.375712 7.887889 5.667614 5.906820 2.724636 5.554476 4.803340 3.081065 5.051014 5.006707 7.535590 4.835007 3.852935 5.100845 0.000000 4.617346 6.065732 7.136107 6.739461 7.999361 4.844137 5.193880 3.518465 5.560539 3.843721 2.197116 2.801742 6.124249 5.907938 5.173848 4.143309 5.832956 1.104670 5.467101 6.529573 7.369058 8.146627 9.546941 7.819335 5.765006 3.730835 6.544267 3.658106 2.492001 2.398505 3.595772 7.123092 4.883391 5.051576 6.274718 3.877571 0.000000 4.138727 4.841771 6.456116 6.446861 6.825757 4.282477 4.362235 2.850126 4.714020 3.139978 2.206491 2.811850 5.586044 5.256705 5.125545 3.580661 5.415093 1.107071 4.868824 6.348398 6.066831 6.664333 8.038611 6.274422 4.653393 2.530052 5.799605 2.513920 3.099331 2.782588 3.871595 6.425868 5.029757 5.240057 6.158684 3.436019 1.784655 0.000000 5.515350 5.463441 6.229324 7.729558 7.664162 4.325316 5.360053 2.801170 5.274125 4.348217 2.216732 3.534299 6.588809 4.972164 4.941521 2.825412 6.655134 1.104857 4.184811 7.036727 6.819901 7.378124 8.854689 6.813133 5.848577 3.007483 6.288635 3.994765 2.548324 3.647596 4.339877 7.492221 5.039723 4.676685 6.003931 2.267608 1.780729 1.785060 0.000000 7.767251 4.429024 2.848226 9.451965 6.383779 3.501051 5.983399 3.466363 4.668863 6.273973 4.727024 5.961597 7.221339 2.269625 4.187517 2.207029 8.232036 5.347664 1.092457 7.336327 5.456939 5.712133 7.092825 5.055805 6.420668 3.923948 5.095808 6.252467 4.730458 6.860322 6.196302 7.735022 5.187408 3.824898 4.496853 2.653099 6.304680 5.736251 4.870356 0.000000 3.971309 5.573837 6.391221 2.940137 5.117184 5.014146 3.602115 5.967837 4.254383 4.297798 5.842844 4.634903 2.173466 6.237926 4.518149 7.291457 2.770935 7.153165 7.432404 1.103789 5.832134 7.314569 7.952752 8.191505 4.261530 6.209834 3.867214 5.333816 6.033548 5.175908 3.881594 2.430033 3.785079 5.470730 4.383022 8.194321 7.394285 7.275646 8.036531 8.413748 0.000000 3.409205 5.012003 5.599880 3.424083 5.332901 3.815911 3.030254 4.587886 3.535528 3.331789 4.267516 3.171514 2.222743 5.179234 3.124219 5.880899 2.787921 5.635113 6.172058 1.103525 5.685763 7.154673 8.093895 7.770370 4.015087 5.031846 3.474339 4.432443 4.319740 3.783052 2.247506 3.094670 2.190044 3.957400 3.312203 6.706949 5.840760 5.934567 6.475615 7.178369 1.779597 0.000000 4.347990 4.353302 4.656466 4.179133 4.135796 3.609643 2.995831 4.852457 2.979762 4.034013 5.096877 4.288166 2.200548 4.622118 3.097430 5.994763 3.496321 6.555276 5.912394 1.103650 4.706807 6.193171 6.966113 6.986598 3.790659 5.205027 2.376380 5.017732 5.240267 5.138035 3.572297 2.522657 2.700296 4.116997 2.747271 6.987658 7.006703 6.759914 7.270284 6.828041 1.785701 1.792875 0.000000 7.049071 4.096122 6.246184 7.619439 2.846631 6.438033 5.393892 6.974514 5.183965 6.521101 8.088857 7.850282 6.039527 6.462576 7.665701 7.608689 6.869006 8.705519 7.323982 7.175731 2.812324 2.171171 1.105124 3.273603 4.497605 6.208506 5.140589 6.285547 8.958278 8.625335 8.212851 5.396794 8.021905 8.544103 7.581845 8.392696 9.618803 8.097632 9.107468 7.861289 7.697239 7.996257 6.941950 0.000000 7.848495 4.124295 5.384579 8.382472 2.797903 6.242055 5.813087 7.043719 5.159801 7.126769 8.337134 8.262642 6.433067 5.915553 7.344698 7.464279 7.558936 9.138724 6.872904 7.265569 2.803006 2.165878 1.104841 3.260299 5.171125 6.480868 4.862882 7.050864 9.055956 9.179915 8.479450 5.813222 7.875197 8.161863 7.055511 8.332119 10.114317 8.709008 9.432497 7.254000 7.827552 8.090920 6.770284 1.768820 0.000000 8.304907 4.589435 6.217497 9.153632 3.947501 6.884178 6.474987 7.329487 5.924344 7.529643 8.632573 8.704409 7.357210 6.520468 8.206710 7.614263 8.282332 9.152549 7.160296 8.395029 3.483588 2.168939 1.102430 2.674452 5.691114 6.575837 5.935908 7.187476 9.459115 9.533581 9.129180 6.848908 8.760462 8.934839 8.114703 8.309758 10.160272 8.577506 9.348090 7.464975 9.040495 9.125506 8.030083 1.796171 1.795853 0.000000 7.917945 3.859760 5.316503 9.325956 4.568530 5.849031 6.114041 5.899787 5.364259 6.829130 7.272140 7.733803 7.390520 5.299615 7.324461 5.839160 8.257672 7.560940 5.474500 8.395125 3.495077 2.142441 2.791838 1.095863 5.522203 5.127393 5.729036 6.310425 8.074334 8.540502 8.317491 7.241023 7.999717 7.820994 7.467018 6.337571 8.628688 7.029332 7.528694 5.657570 9.260383 8.864743 8.064665 3.571329 3.557128 2.464892 0.000000 6.552106 2.414084 3.957341 8.157877 3.981131 4.088184 4.704415 4.036197 3.840219 5.294353 5.440855 6.013124 6.118725 3.639185 5.600401 4.006641 6.995909 5.814096 3.759796 7.022310 2.726900 2.145356 3.537993 1.093870 4.351653 3.322148 4.403997 4.840582 6.209560 6.857919 6.594181 6.204668 6.277615 6.043856 5.881652 4.580957 6.898427 5.405139 5.792463 4.142344 7.986273 7.338086 6.728197 4.197249 4.176628 3.765480 1.874059 0.000000 0.2817158 0.2203397 0.1603269 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= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 94104 LenC2= 16632 LenP2D= 52677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.11D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 279 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1112.51892004668 -1112.69418636002 -0.175266313343 -1112.80422126543 -0.110034905405 -1112.03799848570 0.766222779725 -1112.98926998075 -0.951271495043 -1113.05157864324 -0.062308662492 -1113.05511362660 -0.003534983358 -1113.05528657758 -0.000172950986 -1113.05533995723 -0.000053379647 -1113.05534569086 -0.000005733624 -1113.05540867791 -0.000062987058 -1113.05541468728 -0.000006009370 -1113.05541398791 0.000000699372 -1113.05541484059 -0.000000852677 -1113.05541485714 -0.000000016553 -1113.05541485820 -0.000000001053 -1113.05541485828 -0.000000000083 -1113.05541485840 -0.000000000124 -1113.05541485837 0.000000000036 -1113.05541486 19 1.109041230238e+03 -7.171982559962e+03 2.662498797524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07638565e+00 -7.70603605e-01 1.04889408e+00 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 8 8 8 8 8 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 1 1 0.003255330 -0.002417011 0.012107402 -0.015309143 -0.002251703 0.016032481 -0.018930433 0.055754664 -0.057383544 0.065348145 -0.010190172 -0.028228855 0.038091007 0.021418234 -0.057662036 0.000022123 0.003368032 0.006126423 0.011067120 0.012605609 0.004917884 0.002144156 0.003047424 0.000334656 -0.007256977 0.006245877 -0.008023273 -0.000206271 -0.002401458 0.010458898 -0.004144903 -0.007855539 -0.002255521 -0.000337131 -0.012396736 -0.004569982 0.006659519 0.011321438 0.003069086 0.019760971 -0.052559887 0.054040845 0.001498307 -0.012326208 -0.007325513 0.016159863 -0.006940334 0.006292422 -0.043064457 0.014808494 0.016544937 -0.000059624 -0.004953608 0.002539426 -0.006701217 0.010180176 -0.016129858 -0.000177676 -0.003684829 -0.014028005 -0.026020553 -0.010881525 0.048568127 0.001093419 -0.005631375 -0.016569167 -0.017384311 0.002179623 -0.006401789 0.007225362 0.008798164 0.020000818 -0.002468288 -0.012138898 -0.008017098 -0.002259313 -0.005995856 -0.005320974 -0.000495045 -0.002974542 0.008720586 -0.005305371 -0.001597766 -0.004438783 0.002772700 0.004475292 0.003274756 -0.002304845 0.004807782 0.001358803 0.004260572 0.000410759 0.009689383 -0.002034947 -0.009799734 0.001770438 -0.009630195 0.001481982 -0.002855615 -0.004033813 -0.003196628 0.000834171 -0.000790811 0.003857423 -0.002024346 -0.006448093 -0.003415468 0.007736452 0.002015068 -0.004836848 -0.000007019 0.003235662 0.005625307 0.002693381 -0.005869818 -0.000186754 0.002961300 -0.010952596 0.001316935 0.002052644 0.002968324 -0.000038109 -0.000153924 0.003568993 -0.000936411 -0.002001175 -0.002456721 0.001547166 -0.001812851 0.000829093 0.001173929 -0.003298151 0.001836310 0.000936923 -0.000107591 -0.000498222 0.003110835 0.003889198 -0.009193533 0.005704848 0.002511768 0.010522264 -0.004569516 0.000088786 0.065348145 0.015461367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.09183629113 -1113.09185496258 -0.000018671451 -1113.09208729850 -0.000232335920 -1113.09207469515 0.000012603348 -1113.09209237723 -0.000017682083 -1113.09209220973 0.000000167498 -1113.09209286440 -0.000000654665 -1113.09209288625 -0.000000021853 -1113.09209288824 -0.000000001990 -1113.09209288847 -0.000000000226 -1113.09209288847 -0.000000000004 -1113.09209289 11 1.107708864892e+03 -7.091826443744e+03 2.623358327181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 -18.812454 -18.804322 -18.767958 -18.762458 -18.759638 -10.035670 -10.025836 -9.994442 -9.981900 -9.978072 -9.945295 -9.942664 -9.939978 -9.935903 -9.933919 -9.933350 -9.931761 -9.927383 -9.917544 -9.915208 -9.908523 -9.905318 -9.905079 -9.898644 -1.014097 -1.003655 -0.957768 -0.939285 -0.936072 -0.812192 -0.766738 -0.750535 -0.744250 -0.721484 -0.695095 -0.670236 -0.640445 -0.638222 -0.629068 -0.606837 -0.599663 -0.575881 -0.560587 -0.525048 -0.518463 -0.503523 -0.500030 -0.476141 -0.471551 -0.452489 -0.446585 -0.437967 -0.432782 -0.423001 -0.421689 -0.413788 -0.400369 -0.397557 -0.395601 -0.387282 -0.384653 -0.380308 -0.374523 -0.373777 -0.365964 -0.365569 -0.358699 -0.356992 -0.350560 -0.349079 -0.343981 -0.339298 -0.337023 -0.330400 -0.327911 -0.323218 -0.315574 -0.313280 -0.302840 -0.298777 -0.294021 -0.290063 -0.267277 -0.255450 -0.251107 -0.246359 -0.236481 -0.223150 -0.208465 -0.104089 -0.094320 -0.047492 -0.007938 0.017438 0.020977 0.036504 0.052487 0.055339 0.068202 0.079727 0.087287 0.091816 0.095200 0.098179 0.103313 0.106617 0.108464 0.114907 0.120009 0.121805 0.124984 0.126613 0.130639 0.133678 0.136340 0.142991 0.145367 0.151018 0.154042 0.157078 0.165095 0.168734 0.172821 0.175019 0.182397 0.183660 0.190096 0.194880 0.200478 0.203000 0.206858 0.215154 0.220057 0.224516 0.230657 0.234354 0.241022 0.244063 0.252171 0.254018 0.259419 0.263518 0.270600 0.271766 0.285315 0.290165 0.296002 0.303610 0.311245 0.312495 0.320774 0.324797 0.331961 0.334963 0.342368 0.344626 0.351572 0.352196 0.358365 0.361211 0.362318 0.374625 0.379668 0.383784 0.387826 0.394286 0.399926 0.403045 0.413167 0.423171 0.430815 0.438222 0.444581 0.450924 0.455429 0.460209 0.471224 0.474762 0.481930 0.488479 0.495880 0.499109 0.507278 0.516938 0.521319 0.537701 0.541755 0.550561 0.561700 0.571750 0.575884 0.595427 0.600737 0.625423 0.631668 0.642645 0.646881 0.670914 0.697042 0.706574 0.726697 0.735011 0.744252 0.755411 0.776857 0.793517 0.806540 0.822381 0.826266 0.848709 0.851720 0.870094 0.877665 0.882657 0.889386 0.894354 0.907741 0.914906 0.929227 0.939429 0.944584 0.956971 0.972292 0.980903 1.011509 1.022224 1.027156 1.032405 1.039722 1.056649 1.062530 1.069707 1.078019 1.094174 1.097624 1.107299 1.111821 1.122557 1.136493 1.144861 1.145911 1.177730 1.183271 1.200063 1.208683 1.237684 1.244476 1.250845 1.263407 1.281204 1.315427 1.344204 1.366784 1.373232 1.412472 1.425731 1.431411 1.528502 1.588453 1.685147 1.724599 1.754495 1.770883 1.818848 22.327636 22.353192 22.431029 22.506886 22.513216 22.537104 22.560853 22.578007 22.588576 22.614496 22.626095 22.641759 22.659098 22.672238 22.676152 22.694873 22.700834 22.709745 22.739604 41.515248 41.533279 41.558456 41.565432 41.568193 29.115158 29.115531 29.116715 29.116637 29.116776 15.956421 15.956227 15.954927 15.958515 15.958880 15.954903 15.956204 15.955866 15.956035 15.956801 15.956213 15.958979 15.953700 15.955154 15.955808 15.955190 15.956420 15.956333 15.956033 2.457180 2.461805 2.631203 2.717971 2.797467 1.451779 1.537398 1.481730 1.509291 1.535481 1.587347 1.481523 1.510515 1.421474 1.507431 1.563086 1.509134 1.651231 1.458900 1.523994 1.435946 1.380435 1.500939 1.528550 1.157311 1.405334 1.344916 1.313814 1.361119 1.265251 1.640470 1.435628 1.230430 1.242360 1.255839 1.409881 1.380781 1.486065 1.606785 1.568975 1.444659 1.583486 1.636340 1.260111 1.296973 1.373577 1.287190 1.423799 1.438305 1.427951 1.534935 1.414750 1.577132 1.617478 1.826929 1.505736 1.525848 1.654491 2.339627 1.639035 2.118142 1.332899 2.435545 2.388253 2.275050 1.753369 1.802905 2.274054 1.691556 1.939683 2.012792 2.174830 1.284091 1.349200 1.231647 1.227799 1.304880 1.210275 1.310161 1.221119 1.278612 1.225653 1.404540 1.321065 1.257175 1.306807 1.567041 1.733777 1.228945 1.354170 1.444287 1.578792 1.549107 1.609172 1.303248 1.331430 1.396980 1.142564 1.129861 1.171231 1.499572 1.550841 1.617382 1.389185 1.727520 1.550662 1.121549 1.457144 1.576412 1.379437 1.561894 1.509085 1.535205 1.743704 1.627354 1.576550 1.700304 1.678940 1.329355 1.789262 1.511282 1.649488 1.471492 1.612236 2.029217 1.557498 2.001225 1.639724 1.834801 1.755317 2.048158 2.315832 1.643536 1.962400 1.951066 1.912362 1.910185 1.787082 1.914263 2.194200 2.057098 2.229530 1.868524 1.987056 1.845269 2.194273 1.998575 2.008420 2.051945 1.823086 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232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|47 H 1S|2S|48 H 1S|2S 1.13247 0.85918 0.95738 0.90345 1.03728 1.24653 1.10944 0.25263 0.44328 0.27511 1.13239 0.85926 0.94419 0.92742 1.24535 0.97884 1.19113 0.44709 0.18422 0.40385 1.13254 0.85912 0.97867 0.85616 1.29291 1.00156 1.07219 0.40123 0.30732 0.29061 1.13254 0.85912 0.98059 0.84433 1.07900 1.05983 1.23577 0.21887 0.37408 0.41347 1.13253 0.85914 0.97457 0.86238 1.03388 1.30228 1.03946 0.32584 0.43487 0.27956 1.17433 0.81375 0.71576 0.60750 0.86197 0.86715 0.85889 0.03967 -0.01537 -0.04350 1.17430 0.81393 0.71786 0.65072 0.85612 0.91405 0.85942 0.04910 0.12441 -0.03344 1.17429 0.81397 0.72047 0.63922 0.87184 0.89725 0.86897 0.00693 0.10596 0.05786 1.17449 0.81381 0.73841 0.67631 0.86407 0.76723 0.89476 0.05609 0.02077 0.16993 1.17450 0.81388 0.74345 0.60313 0.66956 0.90828 0.94459 0.02086 0.04079 0.19471 1.17433 0.81410 0.72136 0.57746 0.85367 0.88551 0.87028 0.04669 0.09651 -0.00668 1.17427 0.81409 0.72204 0.65912 0.87872 0.86220 0.92931 0.11355 0.10919 0.20692 1.17428 0.81408 0.72173 0.62470 0.84294 0.92194 0.87218 0.08665 0.18149 0.04535 1.17468 0.81369 0.79218 0.35934 0.89896 0.73288 0.81636 0.07885 0.12018 0.08338 1.17421 0.81418 0.71991 0.74416 0.93739 0.89073 0.88942 0.22027 0.19281 0.18997 1.17453 0.81394 0.76590 0.53735 0.91144 0.75921 0.88156 0.02718 0.20070 0.15480 1.17468 0.81386 0.80366 0.27099 0.90207 0.73593 0.78651 0.06507 0.15887 0.12993 1.17424 0.81426 0.72284 0.71638 0.92183 0.92063 0.86472 0.24396 0.24034 0.13819 1.17442 0.81403 0.75431 0.55622 0.94642 0.79762 0.86522 0.15324 0.19564 0.09277 1.17423 0.81429 0.72421 0.71086 0.93750 0.89549 0.87794 0.21876 0.17394 0.16953 1.17464 0.81385 0.80866 0.24644 0.79338 0.82749 0.82208 0.13781 0.03551 0.11955 1.17445 0.81400 0.76131 0.39167 0.83013 0.88512 0.85042 0.08634 -0.13805 0.05150 1.17419 0.81432 0.72451 0.73072 0.93390 0.86132 0.93663 0.22218 0.14176 0.22341 1.17446 0.81411 0.75823 0.63595 0.80420 0.96079 0.83470 0.19348 0.25857 0.18046 0.51428 0.19685 0.50898 0.23852 0.50903 0.20722 0.51928 0.23914 0.51712 0.26523 0.50972 0.25576 0.51867 0.26453 0.51002 0.19941 0.51694 0.25021 0.50993 0.25678 0.50791 0.24594 0.51369 0.23741 0.51054 0.25915 0.51068 0.27200 0.51355 0.26571 0.50921 0.22453 0.50758 0.24092 0.51364 0.28116 0.51110 0.26010 0.50596 0.25353 0.50498 0.24458 0.51017 0.27157 0.51210 0.26324 0.50951 0.24597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O 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 H H -0.216748 -0.313745 -0.192302 -0.197612 -0.244514 0.119855 -0.126479 -0.156765 -0.175869 -0.113760 -0.033248 -0.469410 -0.285348 0.129510 -0.773069 -0.226621 0.158430 -0.757380 -0.349889 -0.696751 0.220584 0.293112 -0.762939 -0.614948 0.288871 0.252499 0.283744 0.241578 0.217643 0.234524 0.216800 0.290567 0.232851 0.233286 0.246151 0.248898 0.230314 0.217323 0.220736 0.266257 0.251493 0.205192 0.228803 0.240509 0.250431 0.218263 0.224654 0.244520 0.00000 -1.86304162e+00 -8.14669941e-01 1.48715163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7354 -2.0707 3.7800 6.4031 -176.6243 -128.7967 -139.6940 6.6725 -9.3264 4.5682 -28.2526 19.5750 8.6777 6.6725 -9.3264 4.5682 -167.7884 72.8869 -27.4013 -25.2557 36.5871 36.6718 2.3584 -2.8549 18.5352 -2.7829 -4856.0374 -3919.1528 -1633.7053 586.9525 258.1238 235.1779 231.4574 241.7281 172.8477 -1345.4779 -961.8832 -964.7727 67.5585 63.6711 116.5584 0 -1113.0920929 9.745E-9 2.875E-5 -21.0051493,14.5535233,6.451626,4.9608601,-6.9339377,3.396365 C01 [X(C19H24O5)] -1.8630416 -0.8146699 1.4871516 @ 0.000047710 0.000012323 0.000015538 -0.000000890 0.000013996 0.000033926 0.000021943 -0.000051443 0.000050898 -0.000005677 -0.000018835 -0.000012850 0.000036980 -0.000037806 -0.000020125 0.000037650 -0.000070315 -0.000069237 -0.000008910 0.000014519 0.000001086 -0.000024653 -0.000015259 0.000040888 0.000060723 -0.000014153 -0.000018080 -0.000013508 -0.000004637 0.000024988 0.000017044 0.000029746 -0.000012563 -0.000055236 -0.000017256 -0.000002404 -0.000036166 -0.000126866 -0.000077034 -0.000053487 0.000107234 -0.000049054 -0.000047245 0.000048560 0.000056420 -0.000012443 0.000010747 -0.000052842 -0.000020994 0.000029600 0.000035779 0.000000790 -0.000011094 0.000005632 0.000021829 -0.000038220 0.000040638 0.000003820 0.000056264 0.000035206 -0.000068064 0.000049338 -0.000004987 0.000042148 -0.000032640 0.000023092 -0.000030017 -0.000031814 -0.000009048 -0.000008997 0.000005591 0.000006085 -0.000000061 -0.000007711 -0.000012797 -0.000006861 -0.000000010 0.000012216 -0.000002649 0.000013407 0.000001400 0.000017198 0.000000880 -0.000009345 -0.000004257 -0.000000291 0.000002598 -0.000001559 -0.000001889 -0.000006668 0.000013699 0.000014586 -0.000015542 0.000007904 0.000025508 0.000015977 0.000013538 -0.000015456 -0.000022409 0.000005538 0.000002964 -0.000002693 0.000011368 -0.000000633 -0.000013829 0.000008876 0.000007743 0.000006318 -0.000004220 -0.000001346 -0.000003971 -0.000003154 -0.000002603 -0.000003644 0.000001217 -0.000005217 -0.000008141 0.000000007 0.000025846 -0.000015993 -0.000001131 -0.000004416 0.000005100 -0.000009652 -0.000005077 -0.000009111 -0.000003679 0.000000731 -0.000004873 0.000015557 0.000018519 0.000014314 0.000012691 -0.000003106 0.000006186 0.000016154 0.000012286 0.000016911 0.000003206 0.000006841 -0.000002504 0.000005919 0.000010864 0.000008549 308.2002999999998 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182199 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31088.inp" -scrdir="/scratch/" chk=000182199-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 000182199 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000089 0.095519 0.024953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.839228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.6671589034 288 672 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663863 0.000000 6.810706 3.068204 0.000000 2.320193 6.003412 7.926068 0.000000 5.277676 2.331156 4.213376 5.746679 0.000000 4.550382 2.393682 2.511890 5.994890 4.149736 0.000000 2.394219 2.466780 4.572609 3.625360 3.172172 2.686296 0.000000 4.409817 2.962242 3.671790 6.318429 5.105383 1.566261 3.160375 0.000000 3.874890 1.511748 3.019510 5.052111 2.750647 1.544576 1.556817 2.582655 0.000000 1.507435 3.469863 5.512420 3.579640 4.636290 3.180321 1.566151 2.921882 2.718080 0.000000 3.868273 4.214417 5.029708 5.868951 6.141910 2.666311 3.503428 1.555425 3.519696 2.619607 0.000000 2.450793 4.311117 5.595683 4.352565 5.770703 3.086214 2.698615 2.577989 3.336878 1.541211 1.562840 0.000000 2.421833 3.775413 5.453467 2.505879 3.647068 3.766454 1.560540 4.478515 2.668609 2.477580 4.546088 3.378806 0.000000 6.052067 2.701698 1.258122 7.450389 4.440924 1.569650 4.007006 2.459377 2.554855 4.650461 3.846961 4.585836 5.093488 0.000000 4.947771 3.798676 3.065281 6.044724 5.094054 1.556876 3.427375 2.628882 2.581670 3.825609 3.060952 3.282557 3.959673 2.442954 0.000000 5.918448 3.716095 3.543862 7.834414 5.967159 2.424732 4.576752 1.521848 3.686896 4.428802 2.618322 3.973620 5.905442 2.330430 3.318999 0.000000 1.417159 4.836128 6.796365 1.240754 4.865883 4.799903 2.415421 5.102064 3.874224 2.404657 4.761040 3.311054 1.537640 6.261117 4.985786 6.616169 0.000000 4.457731 5.100750 6.203996 6.671264 7.148837 4.000044 4.566050 2.554000 4.743903 3.388912 1.549467 2.554724 5.699467 4.964619 4.577737 3.157491 5.632231 0.000000 6.680295 3.592954 2.462854 8.373942 5.650764 2.456167 4.934018 2.407841 3.682809 5.190805 3.732641 4.896097 6.182856 1.482645 3.284055 1.365935 7.153022 4.493109 0.000000 3.466392 4.618693 5.423311 3.148535 4.505243 3.915461 2.697260 4.878158 3.227703 3.451897 4.839398 3.747030 1.549264 5.179237 3.491420 6.189881 2.527641 6.199401 6.341952 0.000000 5.321360 1.402482 3.700473 6.269151 1.258240 3.642180 3.154026 4.362642 2.469068 4.404896 5.563952 5.470114 4.115664 3.754587 4.876550 5.058527 5.238939 6.427715 4.761851 5.045454 0.000000 6.482882 2.425341 4.395863 7.553731 2.436999 4.731040 4.487441 5.196416 3.809853 5.538535 6.505393 6.610099 5.543880 4.507449 6.091804 5.596161 6.543342 7.137914 5.225952 6.537539 1.496427 0.000000 7.416375 3.783443 5.550416 8.159033 2.858838 6.086257 5.523714 6.661328 5.005088 6.681272 7.921809 7.877602 6.318063 5.860307 7.343871 7.101468 7.296810 8.567799 6.667988 7.330261 2.536231 1.514425 0.000000 6.942539 2.764818 4.450628 8.338377 3.649139 4.811694 5.050731 4.955811 4.269199 5.826067 6.334812 6.729604 6.333512 4.378543 6.286228 5.049802 7.245710 6.756524 4.712079 7.310125 2.490174 1.362005 2.541858 0.000000 2.690986 2.341803 5.011101 3.830394 2.697443 3.439220 1.106921 3.778205 2.115776 2.121514 4.261472 3.534399 2.111343 4.535236 4.411285 5.099648 2.737477 5.085366 5.424177 3.514812 2.664845 3.854584 4.761916 4.516483 0.000000 4.153601 2.468178 4.050692 6.174205 4.679798 2.164667 2.918552 1.113876 2.554205 2.672930 2.154904 2.856483 4.418768 2.945615 3.509589 2.112416 4.947844 2.692661 2.934028 5.153673 3.815362 4.498772 5.958759 4.208007 3.224557 0.000000 4.500087 2.109996 2.855860 5.207358 2.399327 2.186856 2.186362 3.539542 1.105877 3.575848 4.448848 4.162778 2.702288 2.844252 2.744216 4.490480 4.154752 5.771111 4.215435 2.943546 2.536021 3.964614 4.943970 4.653764 2.674109 3.629091 0.000000 2.081838 3.454987 5.820852 4.300767 4.838190 3.598754 2.214807 2.970785 3.174340 1.104136 2.795611 2.179934 3.370804 4.888941 4.540205 4.342472 3.201471 3.097093 5.216268 4.500228 4.389528 5.277713 6.451474 5.392655 2.306989 2.362892 4.161365 0.000000 4.618376 4.961138 5.161860 6.408824 6.835386 2.984083 4.253438 2.180359 4.106015 3.497765 1.108359 2.169971 5.093366 4.018663 2.858063 2.831787 5.368946 2.165887 3.828119 5.058587 6.316707 7.306765 8.731229 7.133948 5.138144 3.069761 4.877669 3.846287 0.000000 2.487359 5.284124 6.686968 4.398439 6.689486 4.175428 3.551962 3.481597 4.391832 2.134942 2.183796 1.106369 4.048147 5.644281 4.300397 4.768818 3.558257 2.575160 5.823451 4.440394 6.404082 7.492191 8.731445 7.576679 4.254501 3.660036 5.215804 2.540654 2.668355 0.000000 2.780344 4.653765 5.516841 4.145047 5.859031 3.121150 2.862820 3.086069 3.398895 2.171694 2.214851 1.102808 3.111591 4.640637 2.811237 4.417779 3.201209 3.454603 5.144041 3.027970 5.739639 7.017579 8.229674 7.267584 3.875589 3.592268 3.977929 3.085526 2.355908 1.761442 0.000000 3.197399 3.913119 5.706930 2.793875 3.107806 4.415663 2.181247 5.254941 3.077314 3.352174 5.518003 4.427431 1.104637 5.547864 4.718754 6.614139 2.151906 6.636025 6.746846 2.150078 3.860493 5.248142 5.779006 6.227532 2.254091 5.073729 2.852258 4.068626 6.108333 5.092360 4.208894 0.000000 4.279294 4.278001 4.085718 5.234293 5.387154 2.231945 3.205884 3.016919 2.874227 3.393016 2.938468 2.704644 3.436249 3.451368 1.097949 4.003018 4.262465 4.477068 4.231977 2.805895 5.317291 6.638384 7.841124 6.931531 4.292968 3.826924 3.065695 4.279312 2.713698 3.624195 1.950979 4.335194 0.000000 5.724024 4.568430 3.383676 6.954183 6.074114 2.198905 4.396026 2.817318 3.533485 4.552778 3.116304 3.718152 5.001058 2.666123 1.104606 3.077073 5.907480 4.508961 3.060657 4.483635 5.732579 6.823189 8.142384 6.838966 5.366282 3.869365 3.774314 5.168582 2.580912 4.624366 3.301999 5.805614 1.783023 0.000000 5.589745 4.022486 2.749514 6.357171 4.899471 2.184417 3.846721 3.555679 2.833319 4.577370 4.148210 4.241470 4.140905 2.613494 1.104772 4.108290 5.373319 5.662678 3.735591 3.458329 4.858245 6.100287 7.219824 6.437492 4.761628 4.327223 2.549845 5.338004 3.952306 5.267653 3.665928 4.708060 1.784025 1.784084 0.000000 6.479981 4.642390 4.560021 8.531954 6.944273 3.472515 5.428013 2.301989 4.696331 5.034486 2.940158 4.448886 6.780478 3.387164 4.251514 1.095470 7.333397 2.958352 2.184000 7.102294 5.974560 6.375712 7.887889 5.667614 5.906820 2.724636 5.554476 4.803341 3.081065 5.051013 5.006707 7.535590 4.835007 3.852935 5.100845 0.000000 4.617345 6.065732 7.136107 6.739460 7.999361 4.844137 5.193879 3.518464 5.560539 3.843722 2.197115 2.801742 6.124249 5.907938 5.173847 4.143309 5.832956 1.104670 5.467101 6.529573 7.369057 8.146627 9.546941 7.819335 5.765005 3.730835 6.544267 3.658106 2.492001 2.398505 3.595772 7.123092 4.883391 5.051576 6.274718 3.877571 0.000000 4.138726 4.841772 6.456116 6.446861 6.825757 4.282477 4.362235 2.850125 4.714020 3.139978 2.206492 2.811850 5.586044 5.256706 5.125545 3.580662 5.415094 1.107071 4.868825 6.348398 6.066832 6.664333 8.038611 6.274422 4.653393 2.530052 5.799605 2.513921 3.099331 2.782587 3.871595 6.425867 5.029757 5.240057 6.158684 3.436019 1.784655 0.000000 5.515349 5.463441 6.229324 7.729557 7.664162 4.325317 5.360053 2.801170 5.274125 4.348217 2.216732 3.534299 6.588810 4.972165 4.941522 2.825412 6.655134 1.104858 4.184812 7.036727 6.819901 7.378125 8.854689 6.813133 5.848577 3.007483 6.288636 3.994765 2.548324 3.647596 4.339877 7.492220 5.039724 4.676685 6.003931 2.267609 1.780728 1.785060 0.000000 7.767251 4.429024 2.848226 9.451965 6.383779 3.501052 5.983399 3.466364 4.668863 6.273973 4.727024 5.961597 7.221338 2.269624 4.187517 2.207030 8.232036 5.347664 1.092457 7.336327 5.456938 5.712133 7.092825 5.055805 6.420668 3.923948 5.095808 6.252467 4.730459 6.860322 6.196303 7.735021 5.187408 3.824898 4.496853 2.653099 6.304680 5.736251 4.870356 0.000000 3.971310 5.573837 6.391221 2.940137 5.117185 5.014146 3.602115 5.967837 4.254383 4.297798 5.842845 4.634904 2.173466 6.237926 4.518149 7.291458 2.770935 7.153166 7.432404 1.103789 5.832135 7.314569 7.952751 8.191505 4.261530 6.209835 3.867214 5.333817 6.033548 5.175909 3.881594 2.430033 3.785078 5.470730 4.383022 8.194321 7.394285 7.275647 8.036531 8.413748 0.000000 3.409205 5.012002 5.599880 3.424082 5.332901 3.815910 3.030254 4.587886 3.535528 3.331789 4.267516 3.171514 2.222742 5.179234 3.124219 5.880900 2.787920 5.635113 6.172058 1.103524 5.685763 7.154673 8.093894 7.770369 4.015087 5.031846 3.474339 4.432443 4.319739 3.783052 2.247506 3.094669 2.190043 3.957400 3.312203 6.706949 5.840760 5.934567 6.475615 7.178369 1.779597 0.000000 4.347990 4.353301 4.656466 4.179133 4.135795 3.609642 2.995831 4.852457 2.979762 4.034013 5.096877 4.288166 2.200547 4.622118 3.097430 5.994763 3.496321 6.555276 5.912394 1.103650 4.706807 6.193171 6.966112 6.986597 3.790659 5.205027 2.376380 5.017732 5.240267 5.138036 3.572298 2.522656 2.700296 4.116996 2.747272 6.987658 7.006703 6.759914 7.270284 6.828041 1.785702 1.792875 0.000000 7.049070 4.096122 6.246184 7.619439 2.846631 6.438033 5.393892 6.974514 5.183965 6.521101 8.088857 7.850281 6.039527 6.462577 7.665700 7.608689 6.869006 8.705519 7.323981 7.175732 2.812323 2.171170 1.105123 3.273603 4.497605 6.208505 5.140589 6.285547 8.958278 8.625335 8.212851 5.396793 8.021904 8.544103 7.581846 8.392696 9.618802 8.097632 9.107468 7.861288 7.697239 7.996256 6.941949 0.000000 7.848494 4.124295 5.384579 8.382472 2.797902 6.242055 5.813087 7.043719 5.159800 7.126769 8.337134 8.262642 6.433067 5.915554 7.344697 7.464279 7.558936 9.138723 6.872904 7.265570 2.803006 2.165878 1.104841 3.260299 5.171125 6.480868 4.862882 7.050864 9.055956 9.179915 8.479450 5.813221 7.875196 8.161863 7.055512 8.332119 10.114316 8.709008 9.432497 7.254000 7.827552 8.090920 6.770284 1.768820 0.000000 8.304907 4.589434 6.217496 9.153631 3.947500 6.884177 6.474987 7.329487 5.924343 7.529643 8.632573 8.704409 7.357209 6.520468 8.206709 7.614263 8.282332 9.152548 7.160295 8.395029 3.483588 2.168938 1.102430 2.674452 5.691113 6.575837 5.935907 7.187476 9.459115 9.533581 9.129180 6.848907 8.760461 8.934838 8.114703 8.309758 10.160271 8.577506 9.348089 7.464975 9.040495 9.125505 8.030082 1.796171 1.795853 0.000000 7.917945 3.859760 5.316503 9.325957 4.568531 5.849031 6.114042 5.899788 5.364260 6.829131 7.272141 7.733803 7.390521 5.299616 7.324460 5.839160 8.257672 7.560940 5.474500 8.395126 3.495077 2.142442 2.791838 1.095864 5.522203 5.127394 5.729036 6.310425 8.074335 8.540502 8.317492 7.241023 7.999717 7.820994 7.467019 6.337572 8.628688 7.029333 7.528694 5.657570 9.260383 8.864743 8.064665 3.571329 3.557128 2.464892 0.000000 6.552105 2.414084 3.957341 8.157876 3.981131 4.088183 4.704415 4.036197 3.840218 5.294353 5.440855 6.013124 6.118724 3.639185 5.600400 4.006641 6.995908 5.814095 3.759796 7.022310 2.726899 2.145357 3.537993 1.093871 4.351652 3.322148 4.403996 4.840581 6.209560 6.857919 6.594181 6.204667 6.277615 6.043856 5.881653 4.580957 6.898426 5.405139 5.792463 4.142344 7.986273 7.338085 6.728196 4.197248 4.176628 3.765480 1.874060 0.000000 C19H24O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:24,23,18,20,15,16,19,12,22,11,13,8,10,14,7,9,21,17,6,3,5,4,1,2/CRV:1.3,6.3,7.3,9.3,14.3,17.3,18.3,20.1,21.1,22.1/rA:48OOO1O1O1CCCCCCCCC3CC3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;s1s7;s8;s10s11;s7;s3s6;s6;s8;s1s4s13;s11;s14s16;s13;s2s5;s21;s22;s22;s7;s8;s9;s10;s11;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2817158 0.2203397 0.1603270 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= 18528 NPrTT= 94104 LenC2= 16632 LenP2D= 52677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.11D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1112.56247952094 -1112.71640275248 -0.153923231533 -1112.76211965624 -0.045716903760 -1112.18171007026 0.580409585977 -1113.05544560978 -0.873735539519 -1113.08244838865 -0.027002778875 -1113.09099895005 -0.008550561396 -1113.09183472470 -0.000835774645 -1113.09189703057 -0.000062305875 -1113.09190609816 -0.000009067588 -1113.09195684379 -0.000050745632 -1113.09195717612 -0.000000332333 -1113.09195738187 -0.000000205742 -1113.09195792390 -0.000000542032 -1113.09195799084 -0.000000066942 -1113.09195799234 -0.000000001504 -1113.09195799283 -0.000000000483 -1113.09195799303 -0.000000000198 -1113.09195799307 -0.000000000048 -1113.09195799 19 1.107709529643e+03 -7.091827346254e+03 2.623358699715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049211. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.06D+02 6.98D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.67D+02 2.76D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.02D-01 3.98D-02. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.49D-04 9.61D-04. 88 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.18D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.86D-12 9.51D-08. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.07D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.562 -10.932 221.769 -0.813 -22.714 180.343 368.708 -27.099 401.862 -21.165 -85.098 356.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7033.800S 2017-10-26T14:38:17.000+02:00 -18.81245 -18.80431 -18.76795 -18.76247 -18.75963 -10.03567 -10.02582 -9.99444 -9.98190 -9.97807 -9.94530 -9.94266 -9.93997 -9.93589 -9.93389 -9.93336 -9.93176 -9.92738 -9.91753 -9.91520 -9.90852 -9.90531 -9.90507 -9.89864 -1.01409 -1.00365 -0.95778 -0.93928 -0.93607 -0.81219 -0.76673 -0.75053 -0.74424 -0.72148 -0.69509 -0.67023 -0.64045 -0.63822 -0.62907 -0.60683 -0.59966 -0.57588 -0.56059 -0.52504 -0.51846 -0.50352 -0.50003 -0.47614 -0.47154 -0.45249 -0.44658 -0.43796 -0.43277 -0.42299 -0.42169 -0.41378 -0.40037 -0.39756 -0.39560 -0.38728 -0.38465 -0.38031 -0.37452 -0.37377 -0.36596 -0.36557 -0.35870 -0.35699 -0.35056 -0.34908 -0.34398 -0.33930 -0.33702 -0.33040 -0.32791 -0.32322 -0.31557 -0.31328 -0.30284 -0.29878 -0.29402 -0.29006 -0.26727 -0.25545 -0.25110 -0.24635 -0.23648 -0.22314 -0.20848 -0.10409 -0.09432 -0.04748 -0.00794 0.01745 0.02098 0.03651 0.05249 0.05535 0.06821 0.07973 0.08728 0.09183 0.09521 0.09819 0.10332 0.10662 0.10847 0.11491 0.12002 0.12182 0.12499 0.12661 0.13065 0.13368 0.13634 0.14300 0.14537 0.15102 0.15404 0.15708 0.16510 0.16874 0.17283 0.17502 0.18240 0.18367 0.19010 0.19489 0.20048 0.20300 0.20686 0.21516 0.22006 0.22452 0.23066 0.23437 0.24103 0.24408 0.25218 0.25402 0.25943 0.26352 0.27061 0.27178 0.28533 0.29018 0.29602 0.30362 0.31126 0.31249 0.32078 0.32481 0.33196 0.33499 0.34238 0.34464 0.35159 0.35220 0.35837 0.36122 0.36232 0.37462 0.37969 0.38380 0.38784 0.39431 0.39995 0.40304 0.41320 0.42318 0.43084 0.43825 0.44458 0.45093 0.45545 0.46024 0.47123 0.47476 0.48196 0.48849 0.49588 0.49913 0.50730 0.51692 0.52133 0.53773 0.54176 0.55057 0.56171 0.57178 0.57590 0.59540 0.60073 0.62546 0.63167 0.64267 0.64689 0.67096 0.69705 0.70657 0.72670 0.73501 0.74428 0.75543 0.77686 0.79352 0.80656 0.82239 0.82628 0.84875 0.85173 0.87012 0.87767 0.88267 0.88939 0.89437 0.90775 0.91491 0.92924 0.93946 0.94460 0.95699 0.97232 0.98092 1.01153 1.02222 1.02717 1.03242 1.03971 1.05665 1.06253 1.06971 1.07802 1.09418 1.09763 1.10731 1.11182 1.12256 1.13650 1.14487 1.14592 1.17774 1.18329 1.20007 1.20868 1.23768 1.24448 1.25085 1.26341 1.28121 1.31543 1.34420 1.36678 1.37324 1.41248 1.42572 1.43141 1.52849 1.58843 1.68515 1.72458 1.75446 1.77088 1.81886 22.32764 22.35320 22.43104 22.50689 22.51322 22.53711 22.56086 22.57801 22.58859 22.61449 22.62610 22.64177 22.65910 22.67224 22.67616 22.69487 22.70084 22.70975 22.73961 41.51526 41.53328 41.55846 41.56543 41.56819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O 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 H H -0.216810 -0.313671 -0.192311 -0.197658 -0.244465 0.120497 -0.126096 -0.157263 -0.176463 -0.114057 -0.033293 -0.468888 -0.285087 0.129448 -0.772991 -0.226575 0.158459 -0.757340 -0.349935 -0.696882 0.220569 0.293195 -0.763047 -0.614956 0.288839 0.252639 0.283864 0.241639 0.217633 0.234456 0.216648 0.290459 0.232779 0.233249 0.246106 0.248899 0.230298 0.217304 0.220713 0.266245 0.251494 0.205188 0.228795 0.240529 0.250447 0.218273 0.224646 0.244478 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 O O O O C C C C C C C C C C C C C C C C C C C -0.216810 -0.313671 -0.192311 -0.197658 -0.244465 0.120497 0.162742 0.095375 0.107401 0.127582 0.184340 -0.017783 0.005372 0.129448 -0.060857 0.022324 0.158459 -0.089025 -0.083690 -0.011404 0.220569 0.293195 -0.053798 -0.145832 0.00000 -7.04040276e-01 2.29024762e+00 -7.78678531e-01 2.23562125e+02 -1.09321852e+01 2.21768674e+02 -8.13190956e-01 -2.27137222e+01 1.80342984e+02 -16.2256 -13.9099 -5.8774 -0.0006 -0.0003 0.0002 26.1866 29.9970 40.4062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0722 29.3480 40.3818 66.7110 74.8366 79.7800 83.7892 107.1424 130.4825 145.4595 152.2642 170.2483 188.0648 197.3988 210.7938 215.4707 220.3580 240.5998 254.3496 265.5102 277.7844 294.8753 303.0647 313.6820 327.8072 345.8444 355.0983 389.3523 391.5765 412.9462 464.4861 476.2943 506.3475 535.8569 558.0200 581.2777 614.7212 618.8763 640.4156 644.2221 679.4900 684.0353 710.6382 720.9712 737.9039 764.5513 784.0800 792.8374 819.0735 826.4353 848.6502 878.9168 888.6637 890.6870 926.0475 932.4617 948.3947 956.1228 969.8539 974.4096 980.5773 995.3684 1000.7751 1015.3459 1035.0331 1041.7578 1054.1948 1058.5761 1069.4432 1073.8618 1096.5384 1104.7458 1119.1763 1129.0428 1135.6984 1157.2964 1166.9529 1203.8660 1210.6622 1218.6554 1235.6140 1251.3437 1276.4498 1278.2794 1292.9536 1297.9500 1306.7526 1316.0435 1319.1442 1328.0261 1331.2363 1339.4694 1348.8441 1366.1134 1380.3630 1388.9345 1392.3875 1393.8694 1398.1322 1417.4396 1452.5948 1459.8621 1468.5044 1470.1114 1475.5034 1477.1264 1482.7807 1490.6301 1494.0736 1582.9054 1593.4820 1632.9065 1656.4321 1699.6376 2926.8642 2975.5016 2988.7098 2991.2390 2994.1576 2997.9515 2998.2419 3011.8551 3033.1382 3035.1418 3042.2662 3065.0963 3071.2071 3073.6056 3079.0156 3081.5808 3093.1389 3096.4646 3104.7697 3108.1665 3133.9070 3145.6882 3191.6557 3220.8028 3.2121 4.0722 5.4350 4.7984 6.4170 4.1218 4.5042 4.5109 4.5343 1.1618 3.2594 2.8397 2.3525 1.4634 2.9250 1.6633 3.7278 2.6873 2.6650 1.2148 3.2810 3.2125 3.7067 3.8656 3.9247 4.0680 4.2176 3.7339 3.0162 2.9597 3.2563 4.0732 3.8701 4.5707 3.9636 4.3758 4.7355 1.4839 6.0647 4.5656 3.8658 2.5943 4.7614 3.8335 3.7250 3.5603 2.3205 3.1776 2.5663 4.5339 1.9634 4.2558 2.8863 2.4310 4.3900 2.2584 1.9349 1.9500 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