Gaussian 09 GINC-KIMIK2070 CBGUSER 000281723 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30687.inp" -scrdir="/scratch/" chk=000281723.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 000281723 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 8 16 13 22 20 43 7 12 18 6 8 9 10 7 15 23 11 24 13 25 12 26 27 14 16 14 28 29 30 31 17 32 19 17 33 20 34 35 36 37 21 38 21 39 40 41 42 1.4983 1.3913 1.4398 1.4392 1.374 0.994 1.5015 1.4931 1.4925 1.5449 1.5599 1.5413 1.51 1.5651 1.499 1.1216 1.5554 1.1203 1.5462 1.1062 1.5416 1.1041 1.1078 1.3868 1.4024 1.4993 1.11 1.1131 1.1159 1.1096 1.5043 1.1249 1.4104 1.3363 1.0888 1.3978 1.09 1.0996 1.1027 1.1017 1.3969 1.088 1.4113 1.0899 1.0923 1.094 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 20 7 7 12 6 6 6 8 8 9 5 5 5 7 7 15 4 4 4 6 6 11 1 1 1 5 5 13 5 5 5 12 12 26 5 5 14 7 7 7 14 14 28 4 4 4 9 9 30 2 2 2 8 8 17 10 10 11 6 6 17 1 1 10 13 13 15 4 4 4 35 35 36 14 14 21 3 3 16 19 19 20 2 2 2 40 40 41 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 22 43 12 18 18 8 9 10 9 10 10 7 15 23 15 23 23 6 11 24 11 24 24 5 13 25 13 25 25 12 26 27 26 27 27 14 16 16 14 28 29 28 29 29 9 30 31 30 31 31 8 17 32 17 32 32 11 19 19 17 33 33 10 20 20 15 34 34 35 36 37 36 37 37 21 38 38 16 21 21 20 39 39 40 41 42 41 42 42 106.4724 116.5926 110.4638 112.2908 111.8679 111.8822 116.5628 108.6661 107.3755 111.6742 100.5088 111.7793 106.7375 111.3543 109.3644 114.8101 107.6277 106.8183 110.8555 108.0292 107.4758 114.6823 108.2656 107.2466 106.0945 105.1824 102.5323 115.6297 114.6529 111.2288 110.845 110.053 109.9419 110.5538 109.1649 106.1711 127.3208 109.8224 122.4407 114.8653 108.5159 108.6687 108.5752 110.2438 105.5502 115.475 106.3203 109.1553 109.2562 109.9698 106.2145 109.3267 112.1535 99.9176 115.57 108.1742 110.5068 118.4216 117.0299 124.3728 121.5975 116.314 122.0794 112.1138 127.7506 120.036 124.0091 114.0456 121.9452 115.0634 108.6773 109.2912 108.1658 108.5627 106.7634 121.0159 119.7223 119.2569 125.0037 117.0765 117.9173 121.0193 120.8124 118.1417 110.8006 110.5822 102.204 111.3125 110.9074 110.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 22 22 22 13 13 13 43 43 12 12 12 18 18 18 7 7 7 18 18 18 7 7 7 12 12 12 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 15 15 15 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 1 1 1 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 5 5 16 16 5 5 14 14 7 7 28 28 29 29 2 2 8 8 32 32 10 10 11 11 6 6 33 33 1 1 10 10 14 14 38 38 3 3 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 8 8 8 16 16 13 13 13 22 22 22 20 20 7 7 7 7 7 7 12 12 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 5 13 25 10 20 8 17 32 40 41 42 16 21 6 11 24 6 11 24 9 30 31 9 30 31 35 36 37 35 36 37 7 15 23 7 15 23 7 15 23 1 13 25 1 13 25 1 13 25 12 26 27 12 26 27 12 26 27 14 16 14 16 14 16 4 11 24 4 11 24 4 11 24 17 33 17 33 17 33 14 28 29 14 28 29 14 28 29 2 17 32 2 17 32 2 17 32 4 30 31 4 30 31 4 30 31 11 19 11 19 1 20 1 20 10 19 10 19 10 19 15 34 15 34 15 34 21 38 21 38 13 34 13 34 3 21 3 21 20 39 20 39 19 39 19 39 20.3135 -102.696 140.902 -10.1579 166.1703 -74.6015 54.9402 172.0159 62.0411 -61.8734 -179.7475 -2.1312 177.2758 -54.4163 72.0208 -172.5526 72.3507 -161.2123 -45.7857 47.0401 -74.3024 171.5103 -79.7191 158.9384 44.751 -65.3692 173.2049 57.0445 61.6187 -59.8071 -175.9676 168.6903 42.6712 -75.1495 -64.1001 169.8808 52.0601 56.9685 -69.0505 173.1288 -137.3561 -21.2045 110.2536 96.93 -146.9185 -15.4604 -21.7419 94.4097 -134.1322 56.7943 -65.8149 177.5806 -173.2515 64.1393 -52.4652 -61.5272 175.8636 59.2591 -33.9784 138.6914 -156.2949 16.3749 85.1099 -102.2203 63.4291 -59.2265 -178.9156 -172.6582 64.6862 -55.003 -53.8844 -176.54 63.7708 -34.637 146.4419 -156.0631 25.0158 84.7104 -94.2106 -93.6727 144.6272 30.3234 30.4955 -91.2047 154.4916 150.7505 29.0503 -85.2534 -125.6388 106.7134 -17.746 117.6955 -9.9524 -134.4117 -15.3582 -143.006 92.5346 -48.3223 71.4236 -172.3676 73.9956 -166.2585 -50.0496 -169.5677 -49.8217 66.3871 4.6269 -179.9793 -167.1967 8.1971 -4.6566 178.6966 168.4383 -8.2085 -1.9597 -176.9878 119.7082 -55.3199 -125.1176 59.8543 -105.365 74.7235 20.8589 -159.0526 144.0974 -35.8141 -2.9025 177.9134 172.1888 -6.9953 2.8391 -177.2562 -178.3024 1.6024 5.9082 -173.4942 -178.0216 2.576 -2.3638 179.5452 176.824 -1.2669 -176.9352 1.2054 2.515 -179.3443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 14068 LenP2D= 46119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.06D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00464 0.00507 0.00613 0.00879 0.01047 0.01176 0.01257 0.01429 0.01437 0.01496 0.01743 0.01766 0.01811 0.01993 0.02032 0.02033 0.02042 0.02047 0.02074 0.02196 0.02939 0.03228 0.03602 0.03648 0.04024 0.04220 0.04302 0.04827 0.04927 0.05002 0.05354 0.05515 0.05731 0.05853 0.06073 0.06573 0.06585 0.06837 0.07378 0.07452 0.07776 0.07887 0.08212 0.08533 0.09391 0.09543 0.09635 0.09927 0.10424 0.10594 0.10985 0.12264 0.14124 0.14672 0.15460 0.15939 0.15989 0.15997 0.15999 0.16001 0.16013 0.16024 0.16060 0.16165 0.16606 0.16914 0.17579 0.19074 0.20067 0.21026 0.22084 0.22492 0.23483 0.23803 0.24228 0.24675 0.25202 0.26150 0.26230 0.27187 0.27800 0.28073 0.28937 0.30037 0.30732 0.31086 0.31256 0.31490 0.31549 0.31572 0.31702 0.31862 0.32087 0.32272 0.32586 0.32644 0.32839 0.33003 0.33082 0.33243 0.33387 0.33523 0.33677 0.33987 0.34449 0.34516 0.34817 0.34825 0.34955 0.35069 0.38484 0.39488 0.40613 0.41186 0.42882 0.44526 0.44688 0.45389 0.46366 0.48905 0.50861 0.54814 RFO step: Lambda=-1.88148189D-07. 1 2 3 0.00151664 0.00000118 0.00000000 0.00000086 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 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-1.12509 3.10844 -3.01059 1.15201 -0.89765 -1.06147 3.10113 1.05147 -0.58424 2.49178 -2.72589 0.35013 1.48371 -1.72346 1.10787 -1.07991 3.13089 -3.00328 1.09213 -0.98027 -0.91524 -3.10302 1.10778 -0.53068 2.63008 -2.65822 0.50255 1.55944 -1.56298 -1.56404 2.61178 0.61413 0.61816 -1.48920 2.79633 2.69948 0.59212 -1.40553 -2.16688 1.90159 -0.25325 2.06884 -0.14587 -2.30072 -0.19590 -2.41061 1.71773 -0.88222 1.22860 -3.01153 1.22156 -2.95080 -0.90775 -2.99874 -0.88792 1.15513 0.11644 -3.12559 -2.95154 0.08962 -0.08992 3.10504 2.98968 -0.09855 -0.11779 3.13430 1.99319 -1.03791 -2.24950 1.00259 -1.81438 1.26297 0.39690 -2.80893 2.52114 -0.68470 -0.02042 3.14008 3.01237 -0.11031 -0.03874 -3.11320 3.08330 0.00885 0.06318 -3.04842 -3.13941 0.03217 -0.04109 -3.13773 3.08181 -0.01483 -3.07766 0.02025 0.03515 3.13306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.008322 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.482752e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 8 16 13 22 20 43 7 12 18 6 8 9 10 7 15 23 11 24 13 25 12 26 27 14 16 14 28 29 30 31 17 32 19 17 33 20 34 35 36 37 21 38 21 39 40 41 42 1.5337 1.4187 1.4964 1.4657 1.4057 0.9908 1.4937 1.4888 1.4762 1.5542 1.5623 1.5607 1.5202 1.5797 1.5127 1.1127 1.5625 1.1083 1.5569 1.1029 1.5549 1.1098 1.1072 1.3989 1.3948 1.5238 1.1089 1.1065 1.1055 1.1051 1.5173 1.1034 1.4225 1.3595 1.1 1.4056 1.0971 1.119 1.105 1.1054 1.4169 1.0962 1.4189 1.0946 1.1115 1.1076 1.1014 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 8 13 20 7 7 12 6 6 6 8 8 9 5 5 5 7 7 15 4 4 4 6 6 11 1 1 1 5 5 13 5 5 5 12 12 26 5 5 14 7 7 7 14 14 28 4 4 4 9 9 30 2 2 2 8 8 17 10 10 11 6 6 17 1 1 10 13 13 15 4 4 4 35 35 36 14 14 21 3 3 16 19 19 20 2 2 2 40 40 41 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 22 43 12 18 18 8 9 10 9 10 10 7 15 23 15 23 23 6 11 24 11 24 24 5 13 25 13 25 25 12 26 27 26 27 27 14 16 16 14 28 29 28 29 29 9 30 31 30 31 31 8 17 32 17 32 32 11 19 19 17 33 33 10 20 20 15 34 34 35 36 37 36 37 37 21 38 38 16 21 21 20 39 39 40 41 42 41 42 42 104.8848 115.1235 109.7164 112.49 114.1052 114.2228 116.7478 108.5611 107.5095 112.1188 100.738 110.8065 106.6355 111.4598 108.9482 115.5145 105.8244 108.1772 110.3692 110.9724 106.3599 113.5698 108.0505 107.1654 104.7768 108.1141 104.3163 116.0815 113.4535 109.1981 110.455 108.8888 109.9301 110.4936 109.5959 107.4234 127.4529 109.5606 122.8729 114.5715 108.4248 107.0251 108.0553 111.986 106.4325 114.0712 108.277 108.2198 108.7466 110.2718 107.0049 110.5538 110.9626 101.3363 115.3156 107.2018 110.4996 118.0199 116.312 125.3882 122.1205 117.9118 119.9585 112.4904 126.0535 121.3757 123.4371 115.8831 120.5764 115.5917 109.0348 109.2999 107.3626 107.5561 107.7195 121.0345 120.0689 118.8879 123.4922 119.659 116.8268 121.3277 120.7564 117.8679 112.0604 111.9171 105.2884 108.9635 108.9591 109.5498 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 8 8 22 22 22 13 13 13 43 43 12 12 12 18 18 18 7 7 7 18 18 18 7 7 7 12 12 12 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 5 5 5 15 15 15 23 23 23 5 5 7 7 23 23 4 4 4 6 6 6 24 24 24 1 1 1 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 5 5 16 16 5 5 14 14 7 7 28 28 29 29 2 2 8 8 32 32 10 10 11 11 6 6 33 33 1 1 10 10 14 14 38 38 3 3 16 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 8 8 8 16 16 13 13 13 22 22 22 20 20 7 7 7 7 7 7 12 12 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 5 13 25 10 20 8 17 32 40 41 42 16 21 6 11 24 6 11 24 9 30 31 9 30 31 35 36 37 35 36 37 7 15 23 7 15 23 7 15 23 1 13 25 1 13 25 1 13 25 12 26 27 12 26 27 12 26 27 14 16 14 16 14 16 4 11 24 4 11 24 4 11 24 17 33 17 33 17 33 14 28 29 14 28 29 14 28 29 2 17 32 2 17 32 2 17 32 4 30 31 4 30 31 4 30 31 11 19 11 19 1 20 1 20 10 19 10 19 10 19 15 34 15 34 15 34 21 38 21 38 13 34 13 34 3 21 3 21 20 39 20 39 19 39 19 24.8182 -99.5623 144.2986 -12.7631 163.9899 -70.1268 59.1224 176.4637 62.5169 -60.2351 -179.1761 -0.4781 177.7565 -57.2671 69.5396 -174.2332 74.933 -158.2602 -42.0331 50.9138 -70.3001 174.0443 -81.2281 157.5581 41.9024 -66.6401 172.3453 54.8322 64.7225 -56.2921 -173.8052 169.1689 42.2634 -77.0349 -62.9509 170.1437 50.8454 56.9725 -69.9329 170.7688 -142.6215 -23.4701 104.2246 91.2485 -149.6001 -21.9054 -26.6135 92.5379 -139.7674 57.0207 -64.4829 178.085 -172.5168 65.9796 -51.4525 -60.8261 177.6703 60.2382 -33.4686 142.7087 -156.1638 20.0135 85.0177 -98.805 63.477 -61.8696 179.3903 -172.0723 62.5812 -56.1589 -52.4314 -177.7779 63.482 -30.4421 150.6625 -152.3441 28.7605 89.3133 -89.5821 -89.6607 149.5735 35.1268 35.3631 -85.4028 160.1506 154.6101 33.8443 -80.6024 -124.2785 108.8489 -14.6548 118.405 -8.4676 -131.9712 -11.3618 -138.2344 98.262 -50.5424 70.4106 -172.5512 70.0063 -169.0407 -52.0025 -171.8053 -50.8522 66.1859 6.6169 -179.1295 -169.0934 5.1602 -5.1297 177.9448 171.2573 -5.6681 -6.6709 179.6498 114.2987 -59.3806 -128.798 57.5227 -103.8366 72.4771 22.8286 -160.8577 144.573 -39.1133 -1.1849 179.8985 172.5907 -6.3259 -2.2305 -178.3781 176.6428 0.4952 3.6431 -174.6377 -179.8711 1.8481 -2.3557 -179.7819 176.5735 -0.8528 -176.3291 1.169 2.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472649 0.000000 3.040095 6.226440 0.000000 5.307971 6.050069 7.101954 0.000000 2.444183 3.588366 4.839333 2.962284 0.000000 3.743869 3.770451 5.983833 2.525304 1.544913 0.000000 4.768281 5.334100 6.482254 1.501506 2.495760 1.565062 0.000000 1.498322 2.436674 4.457512 4.477914 1.559877 2.641072 3.942982 0.000000 3.331059 4.529111 5.639920 2.566352 1.541287 2.507291 2.943020 2.566061 0.000000 2.317647 4.552625 3.716443 3.470027 1.509951 2.461701 2.820269 2.360578 2.526360 0.000000 4.756744 6.104749 5.710492 2.473760 3.019858 2.627131 1.555414 4.397725 3.631040 2.479997 0.000000 4.552599 5.864327 6.345755 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3.914046 6.206508 6.400991 4.615480 4.735099 6.051131 2.527020 5.436693 8.449156 4.443553 1.974183 3.263766 6.883099 6.818683 7.708106 4.570361 6.245524 4.945531 6.618133 6.882924 5.955727 7.173574 3.999937 6.885949 5.884352 8.363298 9.011244 9.180661 5.394336 3.602823 6.800685 7.369429 7.648603 0.000000 0.3694044 0.3156149 0.2145269 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 14039 LenP2D= 45925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.273227290608 -977.356493334061 -0.083266043453 -977.549182223250 -0.192688889189 -977.564962796207 -0.015780572957 -977.590641639876 -0.025678843669 -977.592255054557 -0.001613414681 -977.592321154768 -0.000066100211 -977.592348141592 -0.000026986824 -977.592213522244 0.000134619349 -977.592215483103 -0.000001960860 -977.592214805965 0.000000677138 -977.592217346373 -0.000002540407 -977.592217429114 -0.000000082741 -977.592217430885 -0.000000001771 -977.592217431240 -0.000000000356 -977.592217431296 -0.000000000056 -977.592217431273 0.000000000024 -977.592217431 17 9.735928572189e+02 -6.222338104370e+03 2.299609958473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -1.55626620e+00 1.18100373e-01 -8.75758299e-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 8 8 8 7 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 0.016650051 0.002946662 0.012748995 0.002793035 0.025378850 0.003824534 0.020149520 0.017967555 0.009889142 -0.015600287 0.009887295 0.002661810 0.001089592 0.006060084 0.003203685 -0.004911600 0.000912019 0.002938042 -0.005380439 -0.009038913 -0.000108834 0.000850759 0.001747027 -0.001414313 0.001518793 -0.002098281 0.007285559 0.007886831 0.005657211 0.000668058 -0.004570026 -0.007050663 -0.009141612 0.006869158 -0.014553785 -0.000528386 0.015866296 0.001202032 0.001129613 -0.000410257 -0.000586269 0.001832844 -0.010537052 -0.013888747 -0.001813736 -0.008847641 -0.014522635 -0.006381609 0.016234701 0.013754652 -0.004433662 0.003632111 -0.013100326 -0.001734919 -0.002608254 -0.005758827 -0.004476461 -0.006626410 -0.007143788 -0.002842861 0.003044100 -0.001368618 0.001058292 0.002392218 0.011966322 0.000408206 0.003505822 -0.005098026 -0.000540968 0.003314324 -0.000842514 0.007190120 -0.005666027 0.001265438 -0.004558993 -0.003006807 0.003147486 -0.000697247 0.000368801 -0.000742484 -0.000199364 0.000885729 0.000071818 0.000295038 -0.003947717 0.004650687 -0.000894907 -0.002717660 0.004931306 0.002358662 -0.000493432 0.000273585 -0.003802760 -0.008560331 -0.010930369 0.000413682 -0.002164091 0.001463638 -0.007935844 -0.000000848 0.000992286 -0.005831388 -0.001605075 0.009407207 0.002427054 0.000032396 -0.000062990 0.002000010 -0.000353657 0.000724402 -0.002625151 0.000123719 -0.004341031 -0.003827097 0.003197588 -0.000119935 -0.000397474 -0.007872366 -0.007431334 0.007100994 -0.007818326 -0.002679451 -0.005358512 -0.008452768 -0.000116123 0.001464522 0.001745531 -0.002932451 -0.001352765 0.025378850 0.006822991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.604479681112 -977.604499636887 -0.000019955775 -977.604498845781 0.000000791106 -977.604499865867 -0.000001020086 -977.604499882729 -0.000000016862 -977.604499889869 -0.000000007139 -977.604499890504 -0.000000000635 -977.604499890548 -0.000000000044 -977.604499890573 -0.000000000025 -977.604499891 9 9.728134133107e+02 -6.188805781671e+03 2.283316062623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.792119 -18.785593 -18.765504 -13.991112 -9.963997 -9.961540 -9.957006 -9.949808 -9.939095 -9.936795 -9.930372 -9.920087 -9.918425 -9.917353 -9.915092 -9.908424 -9.907403 -9.901796 -9.901207 -9.900860 -9.900613 -9.897758 -0.972688 -0.956580 -0.927778 -0.849303 -0.787062 -0.764412 -0.720672 -0.712224 -0.691260 -0.668284 -0.663221 -0.650305 -0.617019 -0.606006 -0.577275 -0.570075 -0.552597 -0.541975 -0.537807 -0.494235 -0.485546 -0.469284 -0.456709 -0.447496 -0.437314 -0.433763 -0.419241 -0.415113 -0.407650 -0.404685 -0.392122 -0.390004 -0.381193 -0.375090 -0.371763 -0.368011 -0.364979 -0.351802 -0.344754 -0.342659 -0.337636 -0.332581 -0.329149 -0.325591 -0.310549 -0.307436 -0.300107 -0.294949 -0.287928 -0.279691 -0.277289 -0.264271 -0.261112 -0.233074 -0.212511 -0.197228 -0.175931 -0.161343 -0.046419 -0.029791 -0.016350 0.012416 0.051106 0.056643 0.072072 0.083561 0.085857 0.091635 0.094996 0.098753 0.105508 0.111792 0.117513 0.121843 0.124517 0.126443 0.131121 0.137010 0.141754 0.144298 0.149399 0.155072 0.157364 0.163450 0.168042 0.170647 0.172166 0.176157 0.182600 0.186694 0.194300 0.198205 0.202243 0.206673 0.209048 0.212830 0.223319 0.230317 0.233560 0.241752 0.252325 0.256144 0.263258 0.265447 0.274229 0.281737 0.286742 0.291911 0.303956 0.311288 0.318501 0.322496 0.326232 0.330241 0.335286 0.339704 0.344072 0.353550 0.357493 0.368066 0.369937 0.377581 0.380820 0.385159 0.389376 0.392433 0.398424 0.401919 0.413747 0.416052 0.425476 0.432956 0.437097 0.443276 0.457069 0.462720 0.471165 0.472839 0.488581 0.492070 0.505856 0.508904 0.518886 0.526632 0.538633 0.557944 0.565190 0.569965 0.577646 0.599407 0.601442 0.614055 0.628499 0.643588 0.649537 0.662429 0.689588 0.702110 0.719552 0.726626 0.739304 0.745084 0.751217 0.777890 0.785438 0.821869 0.827550 0.834391 0.859966 0.862659 0.879829 0.887818 0.892316 0.911191 0.923182 0.946115 0.948953 0.956309 0.971485 0.980415 0.993715 0.997793 1.012850 1.021798 1.026707 1.038641 1.047419 1.067265 1.075526 1.097677 1.100349 1.101972 1.115183 1.122340 1.128637 1.145073 1.157265 1.161536 1.179216 1.184681 1.189063 1.198777 1.213090 1.233111 1.266027 1.276245 1.282033 1.325638 1.373740 1.411321 1.427784 1.456384 1.548547 1.587790 1.627651 1.728997 1.751330 1.825526 22.309315 22.437566 22.521580 22.530147 22.551523 22.582519 22.593367 22.602345 22.630670 22.637637 22.661334 22.679522 22.697531 22.708994 22.732651 22.734700 22.764443 22.837431 31.564860 41.529420 41.533279 41.576200 29.116935 29.117108 29.118143 22.048770 15.957808 15.955684 15.958553 15.951778 15.959090 15.958489 15.956286 15.957873 15.956244 15.957523 15.955240 15.955494 15.953697 15.956207 15.956129 15.949331 15.955154 15.955172 2.410763 2.580544 2.479941 1.628928 1.611694 1.548663 1.509594 1.554541 1.636483 1.660330 1.574428 1.634701 1.632171 1.525598 1.509693 1.539789 1.433936 1.520871 1.569241 1.661443 1.524838 1.305625 1.246927 1.314055 1.147352 1.319109 1.466976 1.311904 1.307143 1.273105 1.260720 1.314485 1.219819 1.219724 1.188071 1.289195 1.289406 1.396761 1.317473 1.425503 1.376771 1.386698 1.531820 1.341770 1.296843 1.869773 1.559784 1.898219 2.001249 1.479721 1.588196 1.595055 1.832110 1.299117 2.083701 1.597594 1.914867 1.785167 1.508777 1.554669 1.687982 1.941024 1.809509 1.356329 1.349212 1.414892 1.439690 1.535882 1.398583 1.549134 1.267891 1.309436 1.413445 1.683643 1.385667 1.263862 1.579066 1.402068 1.294662 1.464106 1.267186 1.374299 1.530220 1.546278 1.405495 1.536540 1.661116 1.460325 1.652562 1.763902 1.320548 1.547719 1.506947 1.598804 1.357629 1.506206 1.495811 1.772449 1.527155 1.479712 1.295043 2.003414 1.500085 1.613155 1.505309 1.431940 1.493914 1.720081 1.506833 1.677653 1.420155 1.838139 1.908038 1.919834 1.865092 1.868138 1.984095 2.159151 1.766085 1.905328 1.840725 1.905173 1.744139 2.240647 2.134755 2.081110 2.043365 2.064038 2.077964 1.953228 1.995928 2.021381 2.043930 1.993630 1.972199 1.879249 1.919389 1.833086 2.141806 2.399042 2.024569 2.072166 2.205385 1.997599 1.887061 2.076509 2.039996 2.470274 1.913115 2.578547 1.967128 2.165262 2.380743 2.799930 2.134765 2.579965 2.417197 2.169467 2.346867 2.322601 2.258969 2.454791 2.443925 2.298742 2.403991 2.380740 2.547303 2.686123 2.829031 2.712550 2.672064 2.663271 2.546428 2.917645 2.900147 2.774872 2.881456 2.755658 2.856238 2.898695 2.909514 2.735530 2.814787 2.787587 2.850702 2.885013 2.910913 2.992174 2.801757 2.730357 2.788919 2.689139 2.869952 2.883489 2.682112 2.801706 2.883576 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 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0.000012378 -0.000028083 -0.000014438 -0.000002218 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000281723 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31358.inp" -scrdir="/scratch/" chk=000281723-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281723 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000425 0.000116 0.039690 0.010847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.0718415554 262 612 262 80 80 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 43 43 43 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596809 0.000000 3.017309 6.279262 0.000000 5.299841 6.135316 7.122993 0.000000 2.452583 3.670201 4.850593 2.964930 0.000000 3.799292 3.848589 6.043095 2.523723 1.554206 0.000000 4.814628 5.426508 6.552097 1.493669 2.513335 1.579725 0.000000 1.533660 2.509714 4.459632 4.481166 1.562307 2.653678 3.965781 0.000000 3.292456 4.653170 5.606215 2.554011 1.560695 2.528946 2.951179 2.590895 0.000000 2.339293 4.627119 3.746799 3.479760 1.520154 2.479535 2.840966 2.374166 2.536163 0.000000 4.810791 6.167583 5.804123 2.518556 3.045852 2.628868 1.562503 4.420142 3.669803 2.506301 0.000000 4.518471 5.992072 6.310765 1.488849 2.559248 2.951331 2.479730 3.955667 1.554930 3.019041 3.081397 0.000000 2.502125 1.496354 5.022727 5.350114 2.646377 3.000291 4.488512 1.556856 3.945537 3.282051 4.947549 5.175393 0.000000 3.662772 5.778088 4.293160 3.361498 2.618039 2.956477 2.596799 3.713970 3.411330 1.398900 1.523767 3.249199 4.397517 0.000000 4.043069 3.441990 6.069365 3.896205 2.534590 1.512719 2.615819 2.986923 3.880517 3.043404 3.204914 4.410324 2.534455 3.424481 0.000000 1.418716 4.583292 2.476393 4.794821 2.382492 3.612469 4.219870 2.341518 3.301871 1.394840 3.811030 4.093341 3.227705 2.453707 3.897564 0.000000 3.534599 2.483073 5.607452 5.018498 2.899928 2.514643 3.843078 2.597312 4.371864 3.347056 4.254122 5.246030 1.517264 4.043734 1.359485 3.716586 0.000000 6.253834 6.401417 8.398902 1.476231 3.852896 3.158334 2.492270 5.185125 3.269718 4.728377 3.827553 2.489870 5.932019 4.768924 4.472142 5.991932 5.604043 0.000000 4.195303 6.754435 3.746636 4.655079 3.858078 4.334477 3.955213 4.678584 4.607439 2.396781 2.618381 4.420640 5.291251 1.422505 4.573604 2.790621 4.985395 6.102963 0.000000 2.517111 5.770311 1.405716 5.795347 3.724838 4.826050 5.192448 3.700771 4.541997 2.441914 4.401777 5.092278 4.381692 2.888463 4.959373 1.405625 4.743096 7.112762 2.472141 0.000000 3.756381 6.756463 2.441968 5.702480 4.277736 5.092756 5.054605 4.672742 5.053267 2.773484 3.901581 5.191959 5.291143 2.471734 5.226369 2.406065 5.289444 7.128144 1.416921 1.418882 0.000000 4.510159 1.465719 7.374160 5.672197 3.804541 3.606811 5.125508 3.110374 4.505763 5.071529 6.188377 5.717449 2.499956 6.121933 3.452926 5.369363 2.986981 5.611910 7.297183 6.681046 7.537324 0.000000 4.411897 3.766119 6.938783 2.655840 2.185585 1.112708 2.166172 3.041793 2.673851 3.442631 3.542726 3.165538 3.344883 4.006075 2.139304 4.485112 3.014030 2.735372 5.406028 5.783102 6.144531 3.112827 0.000000 5.770496 5.885780 7.502848 2.095698 3.474767 2.192911 1.108300 4.808693 3.937132 3.850408 2.166083 3.402421 5.075723 3.472721 2.828622 5.208420 4.178430 2.572945 4.731955 6.142677 5.916104 5.424930 2.491324 0.000000 2.098779 2.482710 5.106966 4.868821 2.242454 3.306653 4.624879 1.102851 2.664963 3.283334 5.275864 4.196450 2.183870 4.640878 3.814652 3.180231 3.419511 5.353799 5.627741 4.506668 5.570513 2.896623 3.362106 5.451606 0.000000 3.879549 4.422517 6.489371 2.910088 2.188385 2.787716 3.418870 2.872523 1.109849 3.486446 4.461788 2.204073 4.072194 4.398606 4.119920 4.187492 4.572764 3.103327 5.657647 5.503263 6.104348 3.987966 2.471289 4.218798 2.600135 0.000000 3.012682 5.013772 5.132685 3.487301 2.199901 3.498307 3.927114 2.771827 1.107152 2.788386 4.369923 2.190513 4.300461 3.779194 4.713401 3.128590 4.991326 4.252523 4.733596 4.246316 4.910350 5.074619 3.716566 4.966140 2.677537 1.787013 0.000000 5.360551 6.396557 6.169883 3.401991 3.756704 3.071582 2.183228 4.956468 4.623944 3.175225 1.108949 4.147790 5.165719 2.144545 3.144678 4.353392 4.193207 4.530771 2.907553 4.812485 4.196533 6.459733 3.994902 2.322848 5.900381 5.343298 5.355514 0.000000 5.632735 7.183835 6.402835 2.551963 3.863975 3.526873 2.162910 5.322536 4.127076 3.301611 1.106500 3.139513 5.990470 2.192864 4.260810 4.560489 5.349900 3.861346 2.957595 5.008311 4.319788 7.127901 4.297099 2.602833 6.097329 4.933830 4.759612 1.774357 0.000000 4.458459 6.508667 5.724070 2.114482 2.870148 3.450075 2.796951 4.246184 2.178235 2.739189 2.790154 1.105459 5.494422 2.691803 4.751047 3.740667 5.539794 3.389106 3.627333 4.487320 4.399106 6.442393 3.945373 3.782123 4.642798 3.098030 2.451625 3.898383 2.680648 0.000000 5.328097 6.735801 7.120295 2.113513 3.519360 3.911576 3.417013 4.777375 2.197714 4.058272 4.077775 1.105150 6.065876 4.292833 5.409081 5.014170 6.235255 2.600887 5.371441 5.977681 6.096126 6.338550 3.903369 4.194685 4.813129 2.498130 2.573258 5.141220 3.947893 1.777069 0.000000 2.415059 2.026263 4.486912 6.249454 3.415193 3.956973 5.348074 2.158111 4.716463 3.678474 5.562723 5.963895 1.103428 4.781673 3.362064 3.219364 2.166161 6.947043 5.416672 4.118927 5.151155 3.354462 4.417117 5.973336 2.748660 4.954381 4.878379 5.716983 6.609329 6.136754 6.870105 0.000000 5.055643 4.342483 6.802658 4.216250 3.496990 2.248593 2.807391 4.079795 4.750632 3.807284 3.273938 5.013484 3.529118 3.824495 1.099995 4.745748 2.133480 4.718643 4.879949 5.653661 5.695332 4.245691 2.772536 2.620940 4.911030 4.994436 5.645399 2.879225 4.259151 5.310868 6.001249 4.258892 0.000000 4.307097 2.916313 6.043501 5.991787 3.975802 3.515907 4.718128 3.558840 5.465739 4.245168 4.994584 6.303656 2.226900 4.800709 2.137590 4.475348 1.097116 6.550324 5.568665 5.309230 5.804756 3.538256 3.978433 4.902369 4.344483 5.658091 6.058649 4.722085 6.095989 6.550570 7.308143 2.477149 2.466909 0.000000 5.992840 5.657289 8.439810 2.204193 3.664648 2.975384 2.896408 4.754553 3.116939 4.833292 4.390940 2.880791 5.416064 5.158561 4.236993 5.982890 5.219786 1.118986 6.555587 7.231481 7.449055 4.722955 2.207184 3.009522 4.765453 2.608305 4.121381 5.051204 4.653548 3.921774 3.007340 6.478864 4.613162 6.170625 0.000000 6.882112 7.243437 8.959069 2.112865 4.593578 4.146548 3.429133 5.908841 3.681338 5.418431 4.584158 2.711185 6.812056 5.448164 5.527029 6.624588 6.614644 1.104965 6.704348 7.702144 7.703177 6.433089 3.721563 3.577653 5.957376 3.469507 4.493447 5.377284 4.413370 3.574338 2.355620 7.806997 5.811067 7.593439 1.791935 0.000000 7.013996 6.896944 9.076910 2.116564 4.564498 3.554889 2.705400 5.899889 4.242678 5.342698 3.994832 3.429708 6.436529 5.189394 4.622074 6.674124 5.866415 1.105400 6.492922 7.745225 7.635986 6.043620 3.148421 2.312901 6.165980 4.104395 5.267661 4.470817 3.977086 4.188057 3.615493 7.464427 4.611299 6.700984 1.794506 1.785037 0.000000 5.289415 7.714370 4.609193 5.076248 4.785936 5.044665 4.389962 5.713954 5.461923 3.401370 2.871747 5.026267 6.253329 2.188117 5.238205 3.886048 5.776604 6.517717 1.096224 3.452215 2.170283 8.195775 6.105378 5.001389 6.671750 6.503048 5.649031 2.942345 2.913586 4.173599 5.919624 6.395757 5.345208 6.277320 7.105201 7.083449 6.776600 0.000000 4.659246 7.709108 2.638482 6.696114 5.370001 6.165053 6.060407 5.695032 6.106094 3.868057 4.799855 6.182888 6.246500 3.465277 6.222429 3.393522 6.233840 8.143022 2.189106 2.159493 1.094622 8.561923 7.227525 6.875208 6.573322 7.167766 5.894431 4.989239 5.100605 5.315908 7.039048 5.990124 6.619940 6.644987 8.510302 8.685017 8.622675 2.506395 0.000000 4.294496 2.146531 7.274246 4.975600 3.307164 3.268309 4.693852 2.831750 3.669125 4.733580 5.859933 4.895460 2.819815 5.816980 3.594684 5.129357 3.424645 4.847007 7.062790 6.510403 7.353513 1.111520 2.623623 5.098685 2.403255 2.998662 4.239716 6.305099 6.700665 5.703623 5.403191 3.770722 4.469731 4.211630 3.915131 5.564081 5.417846 7.973026 8.413481 0.000000 5.020510 2.141761 7.744905 5.433081 3.938114 3.299718 4.723170 3.578186 4.773039 5.139946 5.829929 5.761893 2.798512 5.987811 2.910288 5.643793 2.676628 5.312970 7.201790 6.923789 7.607593 1.107629 2.777379 4.817544 3.638306 4.322139 5.518731 5.957042 6.776989 6.489780 6.446640 3.723871 3.485423 3.119610 4.483120 6.236673 5.553559 8.002852 8.633779 1.806234 0.000000 5.358208 2.052474 8.220811 6.647402 4.854712 4.684915 6.176008 4.049760 5.428603 6.132876 7.281328 6.670956 3.400210 7.215139 4.500394 6.340146 3.955763 6.445489 8.374542 7.632641 8.557559 1.101366 4.099822 6.421440 3.654700 4.792009 5.925069 7.540812 8.208845 7.441822 7.202076 4.077563 5.217691 4.334575 5.471945 7.204446 6.858850 9.285452 9.565819 1.801097 1.804514 0.000000 2.559115 5.725263 0.990774 7.276258 4.748910 6.026850 6.742534 4.068176 5.480437 3.914046 6.206508 6.400991 4.615479 4.735099 6.051132 2.527020 5.436694 8.449156 4.443552 1.974183 3.263766 6.883098 6.818683 7.708106 4.570361 6.245524 4.945531 6.618133 6.882924 5.955726 7.173574 3.999937 6.885949 5.884352 8.363298 9.011244 9.180662 5.394336 3.602823 6.800685 7.369429 7.648603 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,19,15,21,17,9,12,11,14,6,7,20,13,10,16,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,13.3,15.3,16.3/rA:43OOONCCCCCC3CCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s1s5;s5;s5;s7;s4s9;s2s8;s10s11;s6;s1s10;s13s15;s4;s14;s3s16;s19s20;s2;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s21;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3694045 0.3156148 0.2145269 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= 15225 NPrTT= 77553 LenC2= 14039 LenP2D= 45925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.305834095485 -977.382234382932 -0.076400287447 -977.562414772958 -0.180180390026 -977.581118991175 -0.018704218216 -977.602519653561 -0.021400662386 -977.604251248708 -0.001731595147 -977.604323023826 -0.000071775118 -977.604350308139 -0.000027284313 -977.604677253704 -0.000326945565 -977.604679119765 -0.000001866061 -977.604678513351 0.000000606414 -977.604680825155 -0.000002311805 -977.604680913597 -0.000000088442 -977.604680915632 -0.000000002035 -977.604680915970 -0.000000000338 -977.604680916010 -0.000000000040 -977.604680915978 0.000000000032 -977.604680916 17 9.728120804315e+02 -6.188804285462e+03 2.283315682559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.38D+02 9.09D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.15D+01 1.78D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.54D-01 4.73D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.67D-04 8.23D-04. 81 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.54D-08 1.22D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.00D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.80D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.972 -3.449 205.085 -4.289 -16.944 156.654 395.239 -28.273 389.482 0.278 -68.995 285.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8680S 2018-04-25T15:56:01.000+02:00 -18.79211 -18.78559 -18.76549 -13.99112 -9.96401 -9.96155 -9.95703 -9.94984 -9.93911 -9.93679 -9.93038 -9.92010 -9.91843 -9.91736 -9.91513 -9.90847 -9.90742 -9.90181 -9.90122 -9.90091 -9.90061 -9.89775 -0.97269 -0.95658 -0.92777 -0.84931 -0.78706 -0.76442 -0.72068 -0.71223 -0.69126 -0.66828 -0.66322 -0.65030 -0.61702 -0.60601 -0.57728 -0.57008 -0.55260 -0.54198 -0.53781 -0.49424 -0.48555 -0.46929 -0.45673 -0.44750 -0.43732 -0.43377 -0.41924 -0.41511 -0.40765 -0.40468 -0.39212 -0.39000 -0.38119 -0.37509 -0.37176 -0.36801 -0.36498 -0.35180 -0.34475 -0.34266 -0.33764 -0.33258 -0.32915 -0.32559 -0.31055 -0.30744 -0.30011 -0.29495 -0.28793 -0.27969 -0.27729 -0.26427 -0.26111 -0.23309 -0.21250 -0.19722 -0.17593 -0.16134 -0.04643 -0.02980 -0.01635 0.01241 0.05109 0.05663 0.07205 0.08356 0.08584 0.09163 0.09499 0.09873 0.10548 0.11178 0.11751 0.12184 0.12451 0.12644 0.13111 0.13700 0.14174 0.14429 0.14937 0.15507 0.15735 0.16344 0.16804 0.17063 0.17216 0.17614 0.18259 0.18667 0.19429 0.19820 0.20223 0.20665 0.20902 0.21281 0.22331 0.23031 0.23356 0.24175 0.25228 0.25612 0.26323 0.26537 0.27421 0.28170 0.28665 0.29187 0.30390 0.31129 0.31846 0.32248 0.32620 0.33022 0.33528 0.33970 0.34406 0.35352 0.35747 0.36804 0.36991 0.37757 0.38080 0.38515 0.38934 0.39242 0.39833 0.40187 0.41373 0.41602 0.42548 0.43295 0.43708 0.44324 0.45706 0.46260 0.47101 0.47267 0.48848 0.49205 0.50581 0.50883 0.51885 0.52654 0.53858 0.55790 0.56512 0.56991 0.57763 0.59935 0.60139 0.61405 0.62847 0.64357 0.64940 0.66241 0.68955 0.70213 0.71954 0.72664 0.73929 0.74509 0.75121 0.77788 0.78541 0.82185 0.82754 0.83436 0.85993 0.86266 0.87981 0.88780 0.89230 0.91118 0.92318 0.94613 0.94895 0.95632 0.97148 0.98037 0.99361 0.99778 1.01284 1.02177 1.02671 1.03863 1.04739 1.06727 1.07551 1.09767 1.10033 1.10195 1.11515 1.12231 1.12864 1.14505 1.15724 1.16154 1.17920 1.18468 1.18907 1.19875 1.21308 1.23307 1.26599 1.27623 1.28202 1.32564 1.37371 1.41131 1.42778 1.45637 1.54854 1.58776 1.62766 1.72901 1.75134 1.82554 22.30930 22.43754 22.52157 22.53013 22.55151 22.58251 22.59336 22.60233 22.63066 22.63762 22.66132 22.67951 22.69751 22.70897 22.73264 22.73468 22.76443 22.83740 31.56485 41.52942 41.53329 41.57621 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 O O O N 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 -0.286498 -0.255694 -0.431473 -0.037929 0.239402 -0.171788 -0.209234 -0.241710 -0.497564 0.041377 -0.584278 -0.481488 -0.128010 0.361001 -0.244352 0.017505 -0.220114 -0.647504 -0.416709 0.114630 -0.348953 -0.523978 0.237280 0.216617 0.267194 0.215709 0.228521 0.224951 0.246690 0.256985 0.212967 0.255061 0.220092 0.221947 0.185639 0.230023 0.229175 0.235407 0.245729 0.193701 0.222608 0.234407 0.372662 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 O O O N C C C C C C C C C C C C C C C C C C -0.286498 -0.255694 -0.058811 -0.037929 0.239402 0.065491 0.007382 0.025484 -0.053334 0.041377 -0.112637 -0.011535 0.127050 0.361001 -0.024260 0.017505 0.001833 -0.002667 -0.181302 0.114630 -0.103225 0.126738 0.00000 1.65725073e+00 -3.92121552e-01 1.89203107e-01 2.24971814e+02 -3.44942101e+00 2.05084763e+02 -4.28893782e+00 -1.69439477e+01 1.56654117e+02 -1.9689 -0.0007 -0.0005 0.0003 9.5675 18.6861 43.5342 67.5958 88.9879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4713 67.5617 88.9861 117.6543 122.7775 146.2382 182.8144 189.1353 198.1781 220.3921 228.0322 246.0462 271.8197 287.4021 296.7939 320.3954 334.6945 343.0198 378.3548 387.4621 412.5045 429.4166 442.5460 455.9788 470.7179 487.2688 507.6418 541.3977 554.1567 560.1594 584.6398 601.6275 649.5569 671.8205 686.0373 700.8330 723.6787 741.1372 776.3818 794.4511 802.9734 827.3693 849.5701 872.8146 891.9236 908.2855 924.6159 926.9798 942.3295 949.2730 968.0212 974.5813 1007.3975 1011.6952 1029.9727 1043.9948 1056.1084 1060.6837 1092.7050 1109.8236 1112.8837 1114.9938 1122.7807 1126.9909 1144.3401 1156.7806 1157.6502 1162.5032 1173.7020 1194.1619 1205.5716 1223.8723 1231.2190 1243.5889 1264.5891 1281.9330 1291.6404 1300.7963 1312.3840 1316.0698 1320.7241 1326.6406 1335.6385 1338.4311 1352.1521 1361.7626 1378.6686 1413.3679 1429.3895 1429.9060 1435.4134 1451.3465 1453.2446 1456.5647 1462.7702 1466.5288 1480.1479 1487.4102 1504.4394 1618.9012 1652.2307 1653.4804 2853.9637 2931.1155 2935.6418 2963.3401 2971.3026 2997.8651 3000.6677 3010.9063 3018.7922 3031.0827 3034.3952 3050.4476 3059.4426 3066.9616 3071.3254 3085.8001 3103.1144 3129.5077 3133.7215 3165.4682 3565.4699 4.2504 5.3501 3.9691 2.9719 3.1010 3.3088 2.1756 1.7972 1.1263 2.9151 2.7712 3.2135 2.9658 4.0076 4.5533 3.5967 3.7267 3.6897 1.1548 3.5274 4.0148 3.3835 3.1081 3.5489 4.6718 3.3671 4.3822 4.1829 3.8251 3.8937 5.0357 5.0918 4.7258 5.6768 2.1208 4.2795 4.6610 3.6455 3.7722 2.0018 1.8582 5.8284 2.7745 2.9888 3.8876 4.2549 1.6707 1.9578 3.7723 2.3784 1.7861 1.8688 5.4662 2.7325 2.1007 2.4315 2.2703 2.8769 4.2605 1.5185 1.7914 1.2702 1.9229 1.9376 1.4709 1.4084 1.4709 1.6963 1.2183 1.7739 2.1501 1.6198 1.4458 1.4862 1.6593 1.6688 1.3661 1.5358 1.5885 1.2762 1.3396 1.7181 1.9651 1.5765 1.2424 1.4578 1.5982 5.8864 1.1356 1.1750 2.1410 1.2759 1.2292 1.0574 1.0736 1.0851 1.0521 1.0481 3.6322 8.8873 8.8859 7.3277 1.0571 1.0451 1.0727 1.0621 1.0651 1.0757 1.0696 1.0712 1.0967 1.0974 1.0978 1.0853 1.1042 1.0871 1.1007 1.0866 1.0982 1.0889 1.0969 1.0946 1.0660 0.0047 0.0144 0.0185 0.0242 0.0275 0.0417 0.0428 0.0379 0.0261 0.0834 0.0849 0.1146 0.1291 0.1950 0.2363 0.2175 0.2460 0.2558 0.0974 0.3120 0.4025 0.3676 0.3586 0.4347 0.6099 0.4710 0.6654 0.7224 0.6921 0.7198 1.0141 1.0859 1.1748 1.5096 0.5881 1.2384 1.4382 1.1798 1.3397 0.7444 0.7059 2.3507 1.1799 1.3415 1.8221 2.0681 0.8415 0.9912 1.9736 1.2627 0.9861 1.0458 3.2684 1.6478 1.3130 1.5614 1.4919 1.9070 2.9972 1.1020 1.3072 0.9304 1.4282 1.4499 1.1349 1.1104 1.1614 1.3507 0.9888 1.4904 1.8411 1.4295 1.2913 1.3542 1.5634 1.6158 1.3428 1.5311 1.6120 1.3024 1.3768 1.7816 2.0654 1.6639 1.3383 1.5928 1.7898 6.9280 1.3670 1.4155 2.5991 1.5835 1.5296 1.3218 1.3535 1.3750 1.3580 1.3662 4.8436 13.7234 14.2920 11.8036 5.0732 5.2901 5.4468 5.4954 5.5402 5.6961 5.6742 5.7218 5.8887 5.9402 5.9553 5.9503 6.0897 6.0247 6.1172 6.0963 6.2306 6.2831 6.3465 6.4620 7.9845 0.4467 0.2599 0.4202 0.4395 2.2101 0.4197 1.4498 0.1386 0.0364 4.9962 6.1569 2.5324 0.6902 3.0539 0.6772 6.0044 3.7471 4.5026 133.8203 6.4090 3.0258 3.2696 0.6175 4.5008 1.5162 0.9687 4.3169 4.6789 49.2022 2.9912 4.3507 4.1219 1.7139 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