Gaussian 09 GINC-KIMIK2109 CBGUSER 000150507 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22339999999986 0 1 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10860.inp" -scrdir="/scratch/" chk=000150507.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150507 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 5 10 20 13 15 19 20 5 6 9 23 8 24 7 25 26 10 14 27 12 28 29 11 16 30 31 12 13 15 17 32 33 34 35 18 36 18 37 38 21 39 40 22 41 42 43 44 45 1.5047 1.4963 1.3498 1.3783 1.3813 1.4469 1.16 1.5733 1.5349 1.5159 1.0979 1.5675 1.1022 1.533 1.0986 1.0977 1.5297 1.5315 1.098 1.4912 1.0963 1.0952 1.4003 1.3985 1.0956 1.0974 1.4107 1.3814 1.375 1.3954 1.0953 1.0952 1.0941 1.0817 1.4032 1.0869 1.4064 1.084 1.088 1.5271 1.0956 1.0968 1.5199 1.0966 1.0966 1.0946 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 13 13 15 5 5 5 6 6 9 1 1 1 4 4 8 4 4 4 7 7 25 6 6 6 10 10 14 5 5 5 12 12 28 4 4 11 1 1 1 7 7 30 9 9 12 8 8 11 2 2 11 7 7 7 32 32 33 2 2 12 9 9 18 13 13 18 16 16 17 2 2 2 21 21 39 19 19 19 22 22 41 21 21 21 43 43 44 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 10 20 20 15 19 19 6 9 23 9 23 23 4 8 24 8 24 24 7 25 26 25 26 26 10 14 27 14 27 27 12 28 29 28 29 29 11 16 16 7 30 31 30 31 31 12 13 13 11 15 15 11 17 17 32 33 34 33 34 34 12 35 35 18 36 36 18 37 37 17 38 38 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 113.9393 122.171 122.0501 110.335 125.3983 124.2667 111.4271 110.3687 107.5774 110.4351 109.1357 107.7756 110.3954 110.5358 107.1577 115.9872 105.8725 106.3434 112.3183 109.8375 110.1817 108.6229 109.7736 105.8927 110.7133 112.1314 107.6453 111.5829 107.7648 106.7448 110.0072 109.6448 111.0262 110.3959 108.5296 107.1951 117.77 125.3463 116.863 111.3945 109.3106 109.4656 110.4879 109.6308 106.4221 127.9336 122.6068 109.4566 119.539 133.7993 106.6606 105.7917 132.9639 121.2444 110.432 110.6457 112.4095 107.6203 107.587 107.966 107.7555 120.8973 131.3471 120.5619 120.0752 119.3629 116.7077 122.3035 120.9888 122.0129 119.061 118.9261 112.0958 108.245 107.4652 111.2125 110.5969 107.0114 111.3573 110.1004 110.0767 109.2389 109.2457 106.7039 110.9824 110.2676 110.9913 108.0811 108.3269 108.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 1 1 20 20 3 3 42 42 -1 -2 179.9884 estimate D2E/DX2|estimate D2E/DX2 180.0087 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 10 10 10 20 20 20 5 5 5 20 20 20 15 15 19 19 13 13 19 19 13 13 13 15 15 15 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 1 1 1 4 4 4 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 14 14 14 27 27 27 6 6 6 10 10 10 27 27 27 5 5 28 28 29 29 4 4 16 16 4 4 11 11 9 9 13 13 9 9 12 12 8 8 11 11 2 2 11 11 9 9 36 36 13 13 37 37 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 8 24 4 8 24 7 30 31 7 30 31 11 17 11 17 12 35 12 35 21 39 40 21 39 40 1 8 24 1 8 24 1 8 24 7 25 26 7 25 26 7 25 26 11 16 11 16 11 16 12 28 29 12 28 29 12 28 29 10 14 27 10 14 27 10 14 27 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 11 15 12 13 12 13 18 36 18 36 8 15 8 15 2 17 2 17 2 35 2 35 18 37 18 37 17 38 17 38 16 38 16 38 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 45 -54.0897 75.5885 -168.9352 141.0739 -89.2479 26.2284 56.8238 -65.5612 178.2345 -138.3193 99.2957 -16.9086 0.0983 -179.925 -179.976 0.0006 0.0634 179.9481 -179.8633 0.0214 -89.9201 33.1052 148.3607 89.9955 -146.9792 -31.7237 51.2556 -75.4418 166.909 174.3342 47.6368 -70.0123 -68.3293 164.9733 47.3241 -52.58 68.4219 -175.2982 -175.6207 -54.6188 61.6611 66.0766 -172.9215 -56.6416 -24.1702 157.5448 99.4845 -78.8005 -141.3842 40.3308 -173.2235 65.19 -53.0718 -46.5966 -168.183 73.5551 70.7916 -50.7949 -169.0567 54.364 -70.9694 171.9176 -67.3334 167.3332 50.2202 177.3121 51.9787 -65.1343 -55.2974 66.4067 -176.6119 70.3445 -167.9513 -50.97 -172.7778 -51.0737 65.9077 -174.8154 -55.7659 65.0259 60.33 179.3795 -59.8287 -57.1644 61.885 -177.3232 22.5744 -157.8641 143.7118 -36.7267 -99.0774 80.4841 1.5796 -179.1161 -179.9885 -0.6841 178.8968 -1.0874 0.5978 -179.3863 -0.6896 179.6407 179.9319 0.2622 -179.639 0.381 -0.2209 179.7991 -179.7973 0.3344 -0.1955 179.9362 -179.9487 0.1233 0.025 -179.903 -0.2264 179.8276 179.7578 -0.1882 -0.0978 179.8483 179.8312 -0.2227 -179.5277 59.1499 -58.2128 59.1385 -62.1839 -179.5466 -59.62 179.0576 61.6949 -60.2579 -179.9911 60.2633 61.5657 -58.1675 -177.9131 177.9438 58.2106 -61.535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13906 LenP2D= 44321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.87D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00233 0.00315 0.00411 0.00502 0.00632 0.00674 0.00708 0.00871 0.00931 0.01377 0.01519 0.01706 0.02025 0.02054 0.02069 0.02090 0.02098 0.02129 0.02229 0.02558 0.02710 0.02772 0.03688 0.03700 0.03943 0.04162 0.04317 0.04558 0.04593 0.04699 0.04874 0.04923 0.04981 0.05189 0.05404 0.05504 0.05516 0.05538 0.05570 0.05596 0.05718 0.05869 0.06016 0.06613 0.07094 0.08234 0.08302 0.08593 0.08887 0.09125 0.09806 0.09858 0.10090 0.11713 0.12108 0.12929 0.12979 0.15403 0.15923 0.15979 0.15999 0.15999 0.16000 0.16001 0.16002 0.16035 0.16085 0.16141 0.16781 0.19137 0.20567 0.21898 0.22084 0.22165 0.23200 0.23585 0.23815 0.24676 0.24798 0.25016 0.25571 0.27706 0.28082 0.28238 0.28705 0.29573 0.29689 0.30036 0.30803 0.31385 0.32102 0.32997 0.33480 0.33848 0.33914 0.33961 0.33966 0.34005 0.34042 0.34060 0.34095 0.34121 0.34156 0.34202 0.34223 0.34231 0.34266 0.34284 0.34335 0.34530 0.34846 0.35071 0.35392 0.35526 0.35803 0.36308 0.39743 0.41333 0.41601 0.44131 0.44672 0.45239 0.46470 0.47647 0.50560 0.51348 0.54715 1.20006 RFO step: Lambda=-9.06235788D-09. 1 2 0.00041647 0.00000015 0.00000010 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 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2.04075 1.93267 1.92055 1.87931 1.91787 1.93393 1.87843 2.23408 2.14477 1.90425 2.06967 2.36149 1.85182 1.85916 2.32541 2.09860 1.93516 1.93518 1.94673 1.88179 1.87536 1.88706 1.91370 2.09298 2.27647 2.10315 2.10094 2.07906 2.04007 2.13992 2.10316 2.13898 2.07196 2.07221 1.97986 1.89436 1.89061 1.91465 1.91539 1.86530 1.94981 1.90363 1.90168 1.92210 1.92358 1.86072 1.94205 1.93739 1.94328 1.87912 1.87994 1.87917 3.15273 3.17126 -0.93507 1.29197 -2.95342 2.54437 -1.51178 0.52602 0.96591 -1.15786 3.08269 -2.51505 1.64437 -0.39827 0.01331 -3.13309 3.06855 -0.07785 -0.01503 3.13456 -3.07048 0.07911 -1.42381 0.70904 2.72829 1.61723 -2.53311 -0.51386 0.90035 -1.28547 2.91152 3.07665 0.89084 -1.19537 -1.13977 2.95761 0.87140 -0.98138 1.14911 -3.11110 3.13562 -1.01708 1.00590 1.04661 -3.10609 -1.08311 -0.43291 2.71915 1.73451 -1.39661 -2.47342 0.67865 -3.05205 1.08552 -0.93970 -0.88929 -3.03490 1.22307 1.19843 -0.94718 -2.97240 0.97784 -1.20099 2.99606 -1.14546 2.95890 0.87276 3.09819 0.91936 -1.16678 -0.92523 1.20011 -3.00945 1.26582 -2.89202 -0.81839 -2.95555 -0.83021 1.24342 -2.99343 -0.90367 1.20046 1.13417 -3.05925 -0.95512 -0.91168 1.17808 -3.00098 0.45092 -2.71611 2.55346 -0.61357 -1.64988 1.46628 0.02072 -3.13578 -3.13034 -0.00366 3.12590 -0.02479 -0.00521 3.12729 -0.03376 3.12645 3.12108 -0.00189 -3.13626 0.00939 -0.00710 3.13855 -3.10811 0.02437 0.01023 -3.14047 3.14121 0.00789 -0.00572 -3.13904 0.00881 3.14084 -3.12380 0.00824 -0.00308 -3.13511 3.13043 -0.00160 3.12601 0.99709 -1.02772 1.00448 -1.12445 3.13393 -1.03993 3.11434 1.08952 -1.04623 -3.13867 1.05120 1.07202 -1.02041 -3.11373 3.12015 1.02771 -1.06560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.001891 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359807e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 5 10 20 13 15 19 20 5 6 9 23 8 24 7 25 26 10 14 27 12 28 29 11 16 30 31 12 13 15 17 32 33 34 35 18 36 18 37 38 21 39 40 22 41 42 43 44 45 1.4956 1.4901 1.3449 1.4041 1.4168 1.4701 1.2045 1.5694 1.5573 1.5249 1.1076 1.5697 1.1061 1.5532 1.1086 1.1062 1.5479 1.5463 1.1097 1.5088 1.1058 1.109 1.4114 1.4087 1.1109 1.1038 1.4374 1.4274 1.3935 1.4155 1.1057 1.1056 1.1045 1.0893 1.4308 1.0968 1.4142 1.0953 1.0962 1.5486 1.1072 1.1063 1.543 1.1066 1.1067 1.1066 1.1043 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 13 13 15 5 5 5 6 6 9 1 1 1 4 4 8 4 4 4 7 7 25 6 6 6 10 10 14 5 5 5 12 12 28 4 4 11 1 1 1 7 7 30 9 9 12 8 8 11 2 2 11 7 7 7 32 32 33 2 2 12 9 9 18 13 13 18 16 16 17 2 2 2 21 21 39 19 19 19 22 22 41 21 21 21 43 43 44 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 10 20 20 15 19 19 6 9 23 9 23 23 4 8 24 8 24 24 7 25 26 25 26 26 10 14 27 14 27 27 12 28 29 28 29 29 11 16 16 7 30 31 30 31 31 12 13 13 11 15 15 11 17 17 32 33 34 33 34 34 12 35 35 18 36 36 18 37 37 17 38 38 21 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 118.1421 119.2583 119.6951 108.6163 125.6893 125.4885 110.8797 110.7574 106.5437 111.7747 107.672 109.0078 108.5574 111.0861 106.8478 115.1651 107.4816 107.3214 112.2605 109.1481 108.985 109.8718 109.9283 106.4732 109.2307 112.8629 107.8249 111.6613 106.7397 108.2601 109.0876 108.4815 109.4408 112.5574 110.5225 106.6797 116.7783 126.2919 116.9272 110.7361 110.0379 107.675 109.883 110.8084 107.6271 128.0061 122.8853 109.1044 118.5849 135.3014 106.1016 106.5227 133.2358 120.2409 110.876 110.8742 111.5408 107.8207 107.4487 108.1219 109.648 119.9181 130.4318 120.501 120.3756 119.1214 116.8883 122.6083 120.5016 122.5544 118.7144 118.7291 113.4362 108.5386 108.3241 109.7017 109.7442 106.8748 111.715 109.0682 108.9571 110.1297 110.2142 106.6124 111.27 111.005 111.3414 107.6661 107.7125 107.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 1 20 3 42 -1 180.6387 -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 10 10 10 20 20 20 5 5 5 20 20 20 15 15 19 19 13 13 19 19 13 13 13 15 15 15 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 1 1 1 4 4 4 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 14 14 14 27 27 27 6 6 6 10 10 10 27 27 27 5 5 28 28 29 29 4 4 16 16 4 4 11 11 9 9 13 13 9 9 12 12 8 8 11 11 2 2 11 11 9 9 36 36 13 13 37 37 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 8 24 4 8 24 7 30 31 7 30 31 11 17 11 17 12 35 12 35 21 39 40 21 39 40 1 8 24 1 8 24 1 8 24 7 25 26 7 25 26 7 25 26 11 16 11 16 11 16 12 28 29 12 28 29 12 28 29 10 14 27 10 14 27 10 14 27 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 11 15 11 15 11 15 12 13 12 13 18 36 18 36 8 15 8 15 2 17 2 17 2 35 2 35 18 37 18 37 17 38 17 38 16 38 16 38 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 -53.5768 74.0261 -169.2189 145.7563 -86.6408 30.1142 55.3368 -66.3428 176.6229 -144.0831 94.2373 -22.797 0.7729 -179.5202 175.7779 -4.5152 -0.8734 179.5942 -175.891 4.5767 -81.5807 40.6219 156.3171 92.603 -145.1944 -29.4991 51.5894 -73.6519 166.82 176.2817 51.0403 -68.4878 -65.2983 169.4603 49.9322 -56.2316 65.8366 -178.2573 179.6544 -58.2775 57.6286 59.9608 -177.971 -62.0649 -24.8012 155.8057 99.3814 -80.0117 -141.7142 38.8927 -174.8641 62.2028 -53.8307 -50.9451 -173.8782 70.0883 68.6715 -54.2616 -170.2951 56.0213 -68.8234 171.6536 -65.6343 169.521 49.998 177.5087 52.664 -66.8591 -53.0016 68.7691 -172.4196 72.5406 -165.6888 -46.8774 -169.3268 -47.5561 71.2552 -171.5555 -51.8205 68.7378 64.9345 -175.3305 -54.7722 -52.284 67.4509 -171.9908 25.8226 -155.6412 146.2848 -35.1789 -94.5484 83.9879 1.1767 -179.6513 -179.3719 -0.2 179.0929 -1.4255 -0.2994 179.1822 -1.9186 179.1529 178.8173 -0.1112 -179.7207 0.5264 -0.4112 179.8359 -178.0668 1.4007 0.5954 -179.9371 180.002 0.4736 -0.3232 -179.8516 0.4992 179.9563 -178.9888 0.4683 -0.1724 -179.6295 179.3666 -0.0905 179.1137 57.1352 -58.8775 57.5595 -64.419 179.5683 -59.5773 178.4443 62.4315 -59.9288 -179.8166 60.2443 61.437 -58.4508 -178.3899 178.7882 58.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015232 0.000000 2.509790 7.667254 0.000000 2.527730 4.672061 4.800953 0.000000 1.504674 4.602961 3.547378 1.573326 0.000000 2.928398 5.434926 5.409301 1.534910 2.568213 0.000000 2.499839 6.691715 4.748370 2.548205 2.979608 1.533045 0.000000 2.525037 3.704117 4.252453 2.663381 1.567493 3.312418 3.861333 0.000000 3.858718 3.547515 5.996917 1.515872 2.536422 2.505704 3.879366 3.012972 0.000000 1.496345 6.594852 3.539013 2.958996 2.516004 2.519781 1.529748 3.179699 4.333043 0.000000 4.244423 2.201006 6.215406 2.497319 2.784279 3.391735 4.693134 2.507640 1.400273 4.803611 0.000000 3.828683 2.226451 5.570421 2.982768 2.506038 3.773438 4.768531 1.491214 2.525816 4.445462 1.410745 0.000000 5.612707 1.378301 7.481270 3.795082 4.139293 4.598855 5.987732 3.681218 2.440066 6.159580 1.381441 2.279668 0.000000 3.098123 7.739969 4.866548 3.156997 3.737443 2.542551 1.531458 4.976690 4.538954 2.531608 5.604778 5.860065 6.886952 0.000000 5.110662 1.381318 6.619562 4.316982 3.839009 5.050039 6.082691 2.636795 3.601524 5.711915 2.234527 1.375003 2.265165 7.222983 0.000000 5.083961 4.124361 7.181090 2.589714 3.852038 3.304108 4.730804 4.403518 1.398522 5.474422 2.384615 3.738697 2.777930 5.136491 4.576432 0.000000 6.540283 2.543329 8.478076 4.372435 5.081014 5.112117 6.600479 4.909241 2.859840 7.034724 2.419777 3.605266 1.395420 7.323360 3.641159 2.457431 0.000000 6.281640 3.732573 8.312582 3.861333 4.927497 4.540771 6.027415 5.165431 2.433191 6.706503 2.745059 4.140996 2.385167 6.523537 4.582354 1.403186 1.406351 0.000000 7.434100 1.446937 8.978085 6.098686 6.033047 6.824099 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2.788698 4.248849 4.421386 3.981586 4.013582 5.143675 5.010898 6.076198 2.543028 6.406946 7.943897 2.390301 0.000000 3.291581 5.073125 5.813203 2.187847 2.853301 1.108558 2.193635 2.986119 2.779539 2.814032 3.242675 3.408979 4.409128 3.527528 4.577649 3.714550 5.074895 4.750647 6.463090 4.615498 7.542580 8.940873 3.084493 3.880429 0.000000 3.896775 5.951354 6.388027 2.183985 3.527544 1.106207 2.192608 4.262765 2.770930 3.494100 3.855589 4.530245 4.929317 2.778590 5.748982 3.124937 5.158974 4.361576 7.319480 5.207921 8.254515 9.663836 2.500294 4.325825 1.774279 0.000000 3.423187 7.432525 5.616750 3.517178 3.984443 2.167740 1.109658 4.587544 4.712358 2.148661 5.471578 5.516082 6.747274 2.167402 6.783144 5.493396 7.331357 6.753387 8.852871 4.535452 9.861454 11.301498 3.824234 4.972900 2.436935 2.546904 0.000000 2.779542 4.273307 3.749724 3.574324 2.188031 4.260192 4.629740 1.105834 4.016329 3.646804 3.413012 2.186204 4.483669 5.684927 2.985727 5.404036 5.786553 6.132374 5.522016 3.060268 6.122028 7.542181 4.331516 2.445835 4.002400 5.287090 5.319162 0.000000 2.730142 4.288135 4.621640 2.981887 2.202911 3.051097 3.545458 1.109014 3.495466 2.888890 3.092520 2.163252 4.264961 4.897853 3.188674 4.855810 5.461637 5.666336 5.637881 3.617636 6.600291 8.000932 3.973230 3.087152 2.474599 4.054481 3.997211 1.776733 0.000000 2.142172 6.495297 4.030911 3.443180 2.891464 2.841303 2.190824 2.985358 4.644219 1.110899 4.871658 4.304934 6.209354 3.506911 5.476043 5.870890 7.193069 7.013328 7.892947 3.011776 8.827262 10.265609 4.057027 3.884926 2.675898 3.847357 2.400758 3.358564 2.312981 0.000000 2.106574 7.814859 3.354311 3.955206 3.466835 3.496567 2.197352 4.179303 5.422754 1.103831 5.956292 5.559042 7.372132 2.721535 6.836801 6.522231 8.233078 7.830835 9.255928 2.532432 10.027958 11.524422 4.097604 4.200026 3.848043 4.350295 2.568090 4.403739 3.850877 1.787513 0.000000 3.634709 8.837669 5.092508 4.210607 4.594424 3.537145 2.198172 5.763637 5.631192 2.861100 6.660927 6.813009 8.013895 1.105654 8.194576 6.253476 8.479059 7.670124 10.303382 4.288323 11.048169 12.563879 3.849054 5.207475 4.356918 3.765571 2.465889 6.302960 5.552648 3.783910 2.584528 0.000000 4.075857 8.110092 6.028896 3.503431 4.471439 2.785360 2.198113 5.683351 4.643798 3.522381 5.872354 6.380907 7.087863 1.105606 7.736518 4.938821 7.301658 6.323368 9.533732 5.050610 10.291449 11.770527 3.053327 5.073668 3.761477 2.523262 2.564634 6.462199 5.549946 4.358878 3.777667 1.786911 0.000000 2.808575 7.669441 4.398149 2.952573 3.424318 2.926944 2.205698 4.856162 4.338651 2.790414 5.443193 5.738469 6.772452 1.104505 7.127982 4.934033 7.188071 6.361634 9.120027 3.522393 9.698558 11.227979 2.293204 3.798435 3.953052 3.225987 3.098034 5.426095 4.969549 3.855790 2.957785 1.781786 1.789398 0.000000 5.672430 2.175672 6.812222 5.246920 4.541595 5.935716 6.898362 3.181058 4.689423 6.352505 3.335876 2.257778 3.312810 8.083631 1.089333 5.709138 4.675397 5.689372 2.826205 6.157946 3.625533 4.801344 6.169578 4.644690 5.338244 6.663001 7.434935 3.149680 3.580771 5.869598 7.283619 8.892606 8.588220 7.907461 0.000000 5.293796 5.291760 7.404120 2.879980 4.313387 3.454765 4.702449 5.148393 2.179469 5.659247 3.410706 4.717864 3.921011 4.755280 5.662630 1.096841 3.471565 2.185770 6.436232 6.374184 6.968382 8.303837 2.717768 4.461892 4.029438 2.946004 5.386101 6.115975 5.509977 6.141589 6.545548 5.844739 4.360685 4.545402 6.743710 0.000000 7.641575 2.969264 9.489740 5.522626 6.181916 6.274496 7.793766 5.935792 4.001795 8.238217 3.474325 4.541487 2.207789 8.467767 4.283642 3.482650 1.095280 2.184521 3.099238 8.570917 3.530271 4.427448 6.025449 6.153127 6.082536 6.171528 8.369504 6.680071 6.406268 8.224779 9.312593 9.558174 8.339114 8.267487 5.144718 4.364500 0.000000 7.227852 4.721502 9.250729 4.793326 5.952356 5.430109 6.882375 6.297700 3.445683 7.698448 3.870102 5.290869 3.407042 7.176200 5.670578 2.180737 2.166081 1.096151 5.369661 8.262795 5.771265 6.814612 4.931048 5.967515 5.610260 4.975898 7.472262 7.215504 6.723665 7.958288 8.691467 8.275271 6.791954 6.980877 6.716449 2.491204 2.497110 0.000000 8.125794 2.102871 9.761710 6.540249 6.697146 7.193812 8.617212 5.850084 5.217210 8.703543 4.064741 4.361311 2.749801 9.620315 3.378682 5.330982 2.997487 4.395633 1.107158 8.929408 2.186286 2.784248 7.322716 6.743150 6.667264 7.389081 9.099030 6.338903 6.210206 8.391985 9.781735 10.634249 9.713681 9.487252 3.756681 6.379596 2.580041 4.986189 0.000000 7.838411 2.099450 9.189211 6.763153 6.517418 7.426472 8.677902 5.369029 5.703668 8.458163 4.336697 4.027361 3.398646 9.813788 2.701242 6.215328 4.230616 5.592067 1.106262 8.473262 2.186165 2.800620 7.640952 6.561389 6.796625 7.861636 9.155280 5.588498 5.710116 8.009737 9.478459 10.742567 10.096036 9.668340 2.549130 7.310213 4.126317 6.375185 1.777834 0.000000 8.015634 2.757933 9.200711 6.562678 6.548864 7.675257 9.006019 6.033576 5.278614 8.965929 4.268826 4.626381 3.120065 9.735100 3.828464 5.338158 3.259268 4.463195 2.177697 8.563519 1.106626 2.186514 7.069655 6.175633 7.462174 7.944513 9.740283 6.322055 6.779784 8.896586 9.969545 10.761154 9.896985 9.318031 4.248176 6.315366 2.935355 4.999262 2.540193 3.093719 0.000000 7.752182 2.769404 8.621755 6.809911 6.392936 7.915322 9.087439 5.593669 5.782404 8.752986 4.550487 4.336647 3.720849 9.951453 3.266175 6.240711 4.431243 5.659532 2.176343 8.116653 1.106748 2.187687 7.425328 6.007583 7.596925 8.405572 9.814036 5.596097 6.346464 8.559820 9.697976 10.893692 10.296152 9.529455 3.246541 7.273809 4.361938 6.396894 3.093330 2.525405 1.774772 0.000000 10.150215 4.193675 11.430124 8.667425 8.695320 9.542798 10.943556 7.909886 7.317098 10.934870 6.205982 6.441253 4.872993 11.832658 5.328542 7.288028 4.853099 6.183620 2.825542 10.763571 2.200957 1.106562 9.306314 8.484526 9.121853 9.744510 11.526375 8.186377 8.446566 10.685619 11.978700 12.861763 11.940874 11.549766 5.434457 8.277870 4.100240 6.530607 2.596196 3.168575 2.554472 3.114118 0.000000 10.186789 4.708418 11.092526 8.977960 8.775648 10.055203 11.348448 8.043922 7.750336 11.161555 6.624781 6.687613 5.470578 12.158971 5.581737 7.854272 5.640218 6.904066 3.522552 10.592452 2.195935 1.104349 9.526661 8.368980 9.733041 10.380383 12.047343 8.118147 8.743734 10.977641 12.139412 13.156068 12.376021 11.736213 5.554298 8.833397 5.073942 7.326158 3.800933 3.814502 2.530335 2.534523 1.784871 0.000000 9.945112 4.205433 10.968157 8.860678 8.580695 9.742416 11.015187 7.580990 7.694220 10.763597 6.407879 6.238753 5.284142 12.016023 4.941358 7.980295 5.715122 7.104257 2.829089 10.411557 2.201778 1.106459 9.583888 8.364291 9.237907 10.130704 11.593757 7.638949 8.104852 10.409278 11.755776 12.977181 12.279606 11.725100 4.691875 9.038127 5.227129 7.663134 3.147901 2.618316 3.113716 2.554267 1.787103 1.784821 0.000000 0.5621735 0.1566987 0.1332401 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13849 LenP2D= 44014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -900.398007478683 -900.437590870590 -0.039583391907 -900.681172883706 -0.243582013116 -899.947241183102 0.733931700604 -900.753736607049 -0.806495423947 -900.820717232173 -0.066980625124 -900.822646003522 -0.001928771349 -900.822765955125 -0.000119951603 -900.822801467494 -0.000035512369 -900.822805752509 -0.000004285015 -900.822989958145 -0.000184205637 -900.822990320474 -0.000000362328 -900.822990200752 0.000000119722 -900.822990425814 -0.000000225062 -900.822990443572 -0.000000017759 -900.822990444534 -0.000000000962 -900.822990444699 -0.000000000165 -900.822990444686 0.000000000013 -900.822990445 18 8.973518507710e+02 -5.643025452164e+03 2.069494048624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 2818572288 MDV= 2187804341 LenX= 2187804341 LenY= 2187733144 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78549422e+00 1.08229769e+00 -1.33243970e+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 7 7 7 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 -0.001977273 0.009240017 -0.003505293 -0.026057688 0.002053059 -0.006771845 0.040550282 -0.071964806 0.048419185 -0.005013352 -0.006993096 -0.001622711 0.002855322 -0.007259182 0.005607902 0.001801922 -0.000482539 -0.005347606 0.003145157 0.004858257 0.003652702 0.001044519 0.002844394 0.000875337 0.005557984 0.000969379 0.001760777 0.004310496 -0.007830117 0.006838910 0.033011588 0.006470918 0.006024561 0.017373192 -0.012708942 -0.001168973 -0.022303879 0.004016990 0.000456188 0.002327288 0.000654702 0.001018962 0.005200971 -0.011130458 -0.002591689 0.015038669 -0.000655440 0.001410060 -0.004967350 0.009391550 0.002860778 -0.016110900 0.004668374 -0.000442125 0.000278001 -0.001578612 -0.000333984 -0.045685555 0.077280333 -0.053508725 -0.003291276 -0.000322361 0.001928679 -0.004143536 -0.001490601 0.001898155 0.005593042 0.000298711 0.003969527 0.000331131 -0.001928524 0.002924090 -0.005623654 -0.002113096 -0.004076742 -0.000898778 0.005381113 0.001526904 0.001979204 -0.000317474 -0.008113535 0.004611852 -0.005599280 0.001760703 0.007051771 0.000221740 -0.006828609 -0.005266957 -0.002753355 -0.007498971 0.004004580 -0.002959359 0.002992603 0.007010198 -0.001435903 -0.000192996 -0.000438801 0.006799060 0.000162587 -0.001628794 -0.002700505 0.005608133 -0.000832853 -0.004198495 -0.001660785 0.004346677 0.004575468 0.002958238 -0.007288158 0.002476103 0.000701738 -0.002178939 0.004714514 0.001760792 -0.005431796 0.005203527 -0.000799668 -0.004293334 -0.004168483 -0.004495806 0.003212247 0.004358522 0.004307110 0.005063991 -0.004719420 0.000646257 -0.004698568 0.005717229 -0.001844549 -0.004743180 -0.002494135 0.004316156 -0.002825464 -0.004389776 -0.005582425 0.077280333 0.013740017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.839628306795 -900.839636328321 -0.000008021526 -900.839636296494 0.000000031827 -900.839636346444 -0.000000049950 -900.839636352043 -0.000000005599 -900.839636353003 -0.000000000960 -900.839636353076 -0.000000000073 -900.839636353033 0.000000000043 -900.839636353 8 8.961277118102e+02 -5.604999815051e+03 2.051211060430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 2818572288 MDV= 2187804341 LenX= 2187804341 LenY= 2187733144 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.045506 -14.043387 -13.986999 -9.952904 -9.949396 -9.946995 -9.943163 -9.932527 -9.929014 -9.916067 -9.915866 -9.908885 -9.907997 -9.906395 -9.904909 -9.901595 -9.901190 -9.899334 -9.896210 -9.895215 -9.892884 -9.887359 -0.901890 -0.890326 -0.804099 -0.782320 -0.745364 -0.742144 -0.731516 -0.696340 -0.677957 -0.662851 -0.643979 -0.632602 -0.615136 -0.593663 -0.574295 -0.553956 -0.544508 -0.528269 -0.522351 -0.487569 -0.472329 -0.462213 -0.445852 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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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|44 H 1S|2S|45 H 1S|2S 1.15910 0.83122 0.81283 0.67978 0.97519 1.05459 1.07122 0.11431 0.21778 0.19170 1.15917 0.83105 0.82310 0.71013 0.96906 0.99040 1.12580 0.06545 0.11957 0.37045 1.16042 0.82967 0.94837 0.74392 0.82391 0.98362 0.90479 0.21962 0.21843 0.23828 1.17428 0.81393 0.71535 0.66810 0.88184 0.84991 0.90069 0.04637 0.05642 0.13963 1.17443 0.81399 0.72841 0.64381 0.74369 0.88647 0.93112 0.01720 0.06442 0.16107 1.17431 0.81412 0.72133 0.65764 0.86086 0.91301 0.87966 0.08490 0.24484 0.15344 1.17434 0.81411 0.72346 0.57494 0.86595 0.84504 0.89959 0.05390 0.00222 0.07286 1.17424 0.81411 0.71913 0.67832 0.86369 0.91705 0.90057 0.13141 0.24243 0.15276 1.17434 0.81377 0.75163 0.40169 0.89785 0.90545 0.79632 -0.23419 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0.72398 0.68611 0.86478 0.91803 0.92160 0.12823 0.21926 0.22669 0.51484 0.23889 0.51541 0.21413 0.51443 0.25412 0.51412 0.25825 0.51577 0.27711 0.51139 0.24604 0.51255 0.26421 0.51538 0.26030 0.51353 0.25952 0.51094 0.27226 0.51082 0.27255 0.51024 0.25516 0.51539 0.22089 0.51635 0.24837 0.51555 0.25094 0.51636 0.26842 0.51366 0.27129 0.51405 0.27317 0.51320 0.26309 0.51315 0.26867 0.51028 0.27966 0.51007 0.26295 0.51038 0.27918 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 N N N 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 -0.107744 -0.164178 -0.071029 -0.246521 -0.164598 -0.504099 -0.026413 -0.593718 0.502215 -0.407707 -0.210737 0.342723 0.273755 -0.732480 -0.445055 -0.499488 -0.385164 -0.215625 -0.375391 -0.167009 -0.357367 -0.677323 0.246272 0.270467 0.231448 0.227625 0.207117 0.242563 0.223248 0.224323 0.226951 0.216795 0.216621 0.234600 0.263723 0.235276 0.233506 0.215216 0.215052 0.212782 0.223711 0.218176 0.210061 0.226985 0.210437 0.00000 -1.69923471e+00 1.13715531e+00 -1.27319341e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3190 2.8904 -3.2361 6.1221 -122.5743 -140.5168 -134.7392 23.3073 -11.4045 11.0726 10.0358 -7.9067 -2.1291 23.3073 -11.4045 11.0726 -118.0594 58.7896 2.1944 -70.6423 72.0741 -58.4574 -2.0443 6.0601 -17.4570 26.2819 -8287.2346 -2276.0741 -634.9384 254.9541 -186.6638 129.9625 124.1206 15.1313 -5.2123 -2004.0985 -1567.8024 -498.2506 149.2297 -94.7445 29.4900 0 -900.8396364 8.346E-9 9.229E-6 7.4613606,-5.8784269,-1.5829336,17.3283875,-8.4789426,8.2322067 C01 [X(C19H23N3)] -1.6992347 1.1371553 -1.2731934 @ -0.000008524 0.000019130 0.000011285 0.000004194 -0.000017046 0.000038092 -0.000009287 0.000031508 -0.000011908 0.000024642 0.000008316 -0.000007721 -0.000008132 -0.000002287 -0.000001661 -0.000001193 0.000002825 0.000006214 -0.000024846 -0.000008631 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0.000002073 0.000001827 0.000004266 -0.000005061 -0.000001872 -0.000000932 0.000002010 0.000001907 -0.000002357 -0.000003280 -0.000003332 -0.000004710 -0.000000897 -0.000000839 0.000002647 -0.000003306 -0.000002611 0.000002514 -0.000004439 -0.000004597 -0.000001618 -0.000002689 0.000001222 0.000000389 -0.000005468 0.000002005 -0.000000727 -0.000005545 -0.000000960 0.000002296 -0.000007988 0.000000039 0.000001766 -0.000007166 -0.000003587 270.22339999999986 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000150507 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4569.inp" -scrdir="/scratch/" chk=000150507-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 000150507 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000072 0.042081 0.010992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.073910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1756.8214489606 266 620 266 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084698 0.000000 2.549175 7.661472 0.000000 2.488734 4.743266 4.804744 0.000000 1.495626 4.667287 3.532098 1.569363 0.000000 2.885482 5.538503 5.421196 1.557315 2.574926 0.000000 2.499941 6.847590 4.800342 2.582717 3.031583 1.553241 0.000000 2.527897 3.794070 4.214755 2.649917 1.569737 3.281253 3.898841 0.000000 3.842544 3.623672 5.992786 1.524933 2.546499 2.551971 3.936329 3.036056 0.000000 1.490106 6.762658 3.535472 2.982824 2.561178 2.528302 1.547892 3.232279 4.395242 0.000000 4.239758 2.269085 6.183139 2.501331 2.786798 3.431112 4.770414 2.533349 1.411352 4.889759 0.000000 3.835405 2.297171 5.515272 2.992322 2.507911 3.800267 4.853166 1.508814 2.560508 4.538043 1.437372 0.000000 5.652321 1.404077 7.474723 3.848397 4.183646 4.692186 6.116588 3.747784 2.493371 6.297483 1.427368 2.333751 0.000000 3.131807 7.863693 4.988692 3.186372 3.795989 2.582613 1.546294 5.025541 4.560704 2.560071 5.650543 5.930064 6.976085 0.000000 5.143495 1.416810 6.565369 4.341504 3.858334 5.099590 6.195845 2.684684 3.641206 5.837667 2.262520 1.393527 2.291042 7.314839 0.000000 5.071118 4.196008 7.186116 2.617787 3.870309 3.381376 4.793882 4.437409 1.408689 5.540643 2.403543 3.783555 2.824875 5.147959 4.621775 0.000000 6.572962 2.588054 8.482441 4.427355 5.127182 5.213988 6.720319 4.980677 2.906848 7.164377 2.465004 3.671224 1.415522 7.391555 3.690771 2.494950 0.000000 6.294208 3.784134 8.323150 3.909836 4.963251 4.639936 6.123775 5.219015 2.465244 6.807909 2.774143 4.195455 2.411327 6.565373 4.626242 1.430761 1.414239 0.000000 7.520326 1.470122 8.960502 6.191821 6.109264 6.970353 8.302828 5.176414 4.992466 8.210079 3.697801 3.713527 2.557560 9.321836 2.566515 5.349280 3.236645 4.623086 0.000000 1.344947 6.837244 1.204511 3.675831 2.451948 4.223028 3.676130 3.272075 4.931550 2.452532 5.197406 4.616048 6.550391 4.027947 5.788973 6.150182 7.532750 7.326813 8.206051 0.000000 8.125585 2.523930 9.261268 6.873129 6.696088 7.892145 9.186063 5.932053 5.669714 9.025195 4.470479 4.526977 3.359259 10.056538 3.458038 5.927893 3.812958 5.133977 1.548563 8.644123 0.000000 9.646371 3.879906 10.732946 8.382644 8.225498 9.346306 10.668618 7.394845 7.134436 10.516738 5.944214 5.990015 4.739193 11.566124 4.819196 7.281580 4.983303 6.329691 2.558737 10.148100 1.543025 0.000000 2.729924 5.574979 4.761758 1.107587 2.163225 2.167765 2.796654 3.553273 2.156936 3.325445 3.333727 3.934065 4.577151 2.813456 5.256149 2.816110 4.949472 4.201455 6.985654 3.732233 7.507291 9.022528 0.000000 2.102249 4.712166 3.369606 2.174724 1.106150 3.500726 3.949457 2.172920 2.829661 3.453375 2.998561 2.788698 4.248849 4.421386 3.981586 4.013581 5.143674 5.010897 6.076197 2.543029 6.406946 7.943897 2.390300 0.000000 3.291581 5.073125 5.813203 2.187846 2.853300 1.108558 2.193635 2.986119 2.779538 2.814032 3.242675 3.408979 4.409128 3.527529 4.577648 3.714550 5.074895 4.750647 6.463090 4.615498 7.542580 8.940872 3.084492 3.880428 0.000000 3.896776 5.951354 6.388027 2.183985 3.527544 1.106207 2.192608 4.262764 2.770930 3.494100 3.855589 4.530245 4.929317 2.778590 5.748982 3.124937 5.158974 4.361577 7.319480 5.207921 8.254515 9.663835 2.500294 4.325825 1.774279 0.000000 3.423187 7.432525 5.616750 3.517177 3.984443 2.167740 1.109657 4.587544 4.712358 2.148661 5.471578 5.516082 6.747275 2.167401 6.783144 5.493396 7.331357 6.753388 8.852872 4.535452 9.861455 11.301498 3.824233 4.972900 2.436935 2.546904 0.000000 2.779541 4.273308 3.749724 3.574324 2.188031 4.260192 4.629740 1.105834 4.016329 3.646803 3.413013 2.186205 4.483670 5.684927 2.985727 5.404036 5.786553 6.132374 5.522016 3.060267 6.122029 7.542181 4.331515 2.445835 4.002400 5.287090 5.319162 0.000000 2.730142 4.288135 4.621640 2.981887 2.202911 3.051097 3.545458 1.109014 3.495465 2.888890 3.092520 2.163252 4.264961 4.897853 3.188674 4.855810 5.461636 5.666336 5.637881 3.617636 6.600291 8.000931 3.973229 3.087152 2.474599 4.054481 3.997211 1.776733 0.000000 2.142172 6.495298 4.030911 3.443180 2.891464 2.841303 2.190824 2.985358 4.644219 1.110899 4.871658 4.304934 6.209354 3.506911 5.476042 5.870890 7.193068 7.013329 7.892947 3.011776 8.827263 10.265609 4.057027 3.884926 2.675898 3.847357 2.400758 3.358563 2.312981 0.000000 2.106574 7.814859 3.354311 3.955206 3.466835 3.496567 2.197353 4.179303 5.422754 1.103831 5.956292 5.559042 7.372132 2.721535 6.836801 6.522231 8.233078 7.830836 9.255928 2.532432 10.027959 11.524422 4.097604 4.200027 3.848043 4.350295 2.568090 4.403739 3.850877 1.787513 0.000000 3.634710 8.837669 5.092509 4.210607 4.594425 3.537145 2.198172 5.763637 5.631192 2.861101 6.660927 6.813010 8.013895 1.105654 8.194576 6.253476 8.479059 7.670125 10.303382 4.288324 11.048170 12.563879 3.849054 5.207476 4.356918 3.765571 2.465889 6.302960 5.552648 3.783910 2.584528 0.000000 4.075858 8.110091 6.028896 3.503430 4.471439 2.785360 2.198112 5.683350 4.643797 3.522381 5.872353 6.380907 7.087863 1.105606 7.736517 4.938821 7.301657 6.323368 9.533731 5.050611 10.291448 11.770526 3.053326 5.073668 3.761477 2.523262 2.564634 6.462199 5.549945 4.358878 3.777667 1.786911 0.000000 2.808576 7.669442 4.398149 2.952574 3.424319 2.926945 2.205698 4.856162 4.338651 2.790414 5.443193 5.738470 6.772453 1.104504 7.127982 4.934034 7.188071 6.361634 9.120027 3.522394 9.698559 11.227979 2.293204 3.798435 3.953052 3.225987 3.098034 5.426095 4.969549 3.855790 2.957786 1.781786 1.789397 0.000000 5.672430 2.175674 6.812223 5.246920 4.541595 5.935717 6.898362 3.181059 4.689423 6.352504 3.335877 2.257779 3.312810 8.083632 1.089334 5.709138 4.675397 5.689372 2.826205 6.157946 3.625534 4.801344 6.169578 4.644690 5.338244 6.663001 7.434936 3.149680 3.580771 5.869598 7.283619 8.892606 8.588220 7.907461 0.000000 5.293796 5.291760 7.404120 2.879979 4.313387 3.454765 4.702448 5.148392 2.179468 5.659246 3.410705 4.717864 3.921011 4.755280 5.662629 1.096841 3.471564 2.185770 6.436232 6.374184 6.968382 8.303836 2.717768 4.461891 4.029437 2.946005 5.386101 6.115974 5.509976 6.141588 6.545548 5.844739 4.360685 4.545402 6.743710 0.000000 7.641575 2.969263 9.489740 5.522627 6.181916 6.274496 7.793766 5.935792 4.001795 8.238217 3.474325 4.541487 2.207789 8.467768 4.283642 3.482650 1.095281 2.184521 3.099238 8.570918 3.530271 4.427448 6.025449 6.153127 6.082536 6.171528 8.369505 6.680072 6.406268 8.224780 9.312594 9.558175 8.339114 8.267487 5.144718 4.364500 0.000000 7.227852 4.721501 9.250729 4.793326 5.952356 5.430109 6.882375 6.297700 3.445683 7.698448 3.870101 5.290869 3.407041 7.176200 5.670577 2.180737 2.166080 1.096151 5.369660 8.262795 5.771264 6.814611 4.931049 5.967514 5.610260 4.975898 7.472263 7.215504 6.723665 7.958288 8.691468 8.275271 6.791954 6.980878 6.716449 2.491205 2.497110 0.000000 8.125795 2.102871 9.761711 6.540250 6.697146 7.193812 8.617212 5.850085 5.217210 8.703543 4.064741 4.361312 2.749801 9.620316 3.378683 5.330981 2.997488 4.395632 1.107159 8.929408 2.186286 2.784247 7.322716 6.743149 6.667264 7.389081 9.099030 6.338904 6.210206 8.391986 9.781735 10.634250 9.713681 9.487252 3.756681 6.379596 2.580041 4.986188 0.000000 7.838411 2.099450 9.189211 6.763152 6.517418 7.426472 8.677902 5.369030 5.703668 8.458163 4.336696 4.027361 3.398646 9.813788 2.701242 6.215327 4.230616 5.592066 1.106262 8.473262 2.186165 2.800619 7.640951 6.561388 6.796624 7.861636 9.155281 5.588499 5.710116 8.009737 9.478459 10.742567 10.096035 9.668340 2.549130 7.310212 4.126317 6.375184 1.777834 0.000000 8.015634 2.757933 9.200711 6.562679 6.548864 7.675258 9.006020 6.033577 5.278615 8.965929 4.268827 4.626382 3.120066 9.735100 3.828464 5.338157 3.259268 4.463194 2.177697 8.563520 1.106626 2.186514 7.069655 6.175633 7.462174 7.944513 9.740284 6.322056 6.779784 8.896586 9.969545 10.761155 9.896984 9.318031 4.248177 6.315366 2.935355 4.999262 2.540193 3.093719 0.000000 7.752181 2.769404 8.621754 6.809911 6.392935 7.915322 9.087439 5.593669 5.782404 8.752986 4.550487 4.336647 3.720850 9.951453 3.266176 6.240710 4.431244 5.659531 2.176343 8.116653 1.106748 2.187687 7.425327 6.007582 7.596924 8.405572 9.814036 5.596097 6.346464 8.559819 9.697976 10.893692 10.296151 9.529455 3.246541 7.273808 4.361938 6.396893 3.093330 2.525405 1.774772 0.000000 10.150215 4.193675 11.430123 8.667425 8.695320 9.542798 10.943556 7.909886 7.317098 10.934869 6.205982 6.441253 4.872992 11.832658 5.328542 7.288028 4.853099 6.183620 2.825542 10.763571 2.200957 1.106562 9.306313 8.484525 9.121852 9.744510 11.526375 8.186377 8.446566 10.685619 11.978700 12.861763 11.940874 11.549766 5.434457 8.277870 4.100240 6.530607 2.596196 3.168575 2.554472 3.114118 0.000000 10.186789 4.708417 11.092526 8.977960 8.775648 10.055203 11.348448 8.043922 7.750336 11.161555 6.624781 6.687612 5.470578 12.158971 5.581737 7.854272 5.640218 6.904065 3.522552 10.592452 2.195935 1.104349 9.526661 8.368979 9.733041 10.380383 12.047343 8.118147 8.743733 10.977641 12.139412 13.156068 12.376020 11.736213 5.554298 8.833396 5.073942 7.326157 3.800933 3.814502 2.530335 2.534523 1.784871 0.000000 9.945112 4.205433 10.968158 8.860678 8.580695 9.742416 11.015188 7.580991 7.694220 10.763596 6.407879 6.238754 5.284142 12.016023 4.941359 7.980294 5.715123 7.104256 2.829089 10.411558 2.201779 1.106459 9.583888 8.364291 9.237907 10.130704 11.593758 7.638950 8.104852 10.409279 11.755776 12.977182 12.279606 11.725101 4.691876 9.038126 5.227129 7.663134 3.147901 2.618317 3.113716 2.554268 1.787102 1.784821 0.000000 C19H23N3 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 0 270.22339999999986 AuxInfo=1/0/N:22,14,21,18,16,17,19,6,8,10,15,20,7,12,9,4,13,5,11,3,2,1/CRV:4.3,5.3,6.3,11.3,12.2,14.3,15.3,17.3,19.3,20.1/rA:45NNN1CCCCCC3CC3C3C3CC3C3C3C3CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s4;s1s7;s9;s8s11;s2s11;s7;s2s12;s9;s13;s16s17;s2;s1s3;s19;s21;s4;s5;s6;s6;s7;s8;s8;s10;s10;s14;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5621735 0.1566987 0.1332401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13849 LenP2D= 44014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -900.444502564345 -900.448154646633 -0.003652082287 -900.677448325326 -0.229293678693 -900.061217611213 0.616230714113 -900.788686376910 -0.727468765696 -900.835029647187 -0.046343270277 -900.839140745158 -0.004111097971 -900.839346429650 -0.000205684491 -900.839381604269 -0.000035174619 -900.839389955450 -0.000008351181 -900.839632803224 -0.000242847774 -900.839638999682 -0.000006196458 -900.839636825799 0.000002173882 -900.839639167126 -0.000002341327 -900.839639261872 -0.000000094746 -900.839639264149 -0.000000002277 -900.839639264378 -0.000000000229 -900.839639264420 -0.000000000041 -900.839639264430 -0.000000000010 -900.839639264 19 8.961276727579e+02 -5.604999746410e+03 2.051210985427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.29D+02 1.22D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.48D+02 2.75D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.04D+00 1.47D-01. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.75D-04 1.25D-03. 76 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.46D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.89D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.80D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.974 4.445 231.564 8.700 -10.676 150.668 435.616 6.233 459.131 32.343 -36.368 276.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7376.100S Sat Sep 2 23:41:10 2017 -14.04550 -14.04338 -13.98700 -9.95290 -9.94940 -9.94700 -9.94315 -9.93253 -9.92902 -9.91607 -9.91586 -9.90888 -9.90801 -9.90640 -9.90491 -9.90160 -9.90120 -9.89933 -9.89621 -9.89522 -9.89289 -9.88736 -0.90189 -0.89032 -0.80410 -0.78232 -0.74537 -0.74215 -0.73152 -0.69634 -0.67796 -0.66285 -0.64398 -0.63260 -0.61514 -0.59366 -0.57430 -0.55396 -0.54451 -0.52827 -0.52235 -0.48757 -0.47233 -0.46221 -0.44585 -0.43494 -0.43114 -0.41790 -0.41520 -0.41139 -0.40105 -0.39886 -0.38567 -0.38124 -0.37892 -0.37144 -0.35936 -0.35592 -0.35266 -0.34386 -0.33432 -0.33387 -0.32485 -0.32160 -0.31713 -0.31408 -0.30854 -0.30079 -0.29864 -0.29049 -0.28598 -0.28244 -0.27804 -0.27710 -0.26982 -0.23449 -0.19853 -0.19254 -0.17279 -0.04380 -0.01296 -0.00404 0.02197 0.04180 0.04809 0.06685 0.07176 0.07530 0.08348 0.09541 0.09913 0.10331 0.10576 0.10713 0.11130 0.11402 0.11443 0.12306 0.12695 0.13259 0.13611 0.14260 0.14760 0.15680 0.15991 0.16170 0.16435 0.16580 0.17013 0.17396 0.17546 0.17917 0.18412 0.18868 0.19277 0.19704 0.20069 0.20459 0.21244 0.21918 0.22036 0.22859 0.23472 0.24318 0.24580 0.25216 0.25751 0.26391 0.26794 0.27319 0.27944 0.28299 0.28323 0.29185 0.29366 0.29586 0.30674 0.31352 0.31477 0.32234 0.32413 0.33824 0.34103 0.34981 0.35758 0.36317 0.36420 0.37026 0.37654 0.37902 0.38381 0.38914 0.39247 0.40297 0.40520 0.40973 0.41644 0.42361 0.42473 0.43127 0.43757 0.44405 0.45457 0.45907 0.46238 0.47386 0.47878 0.49696 0.49970 0.50612 0.52032 0.53362 0.54148 0.55389 0.56294 0.56939 0.58051 0.58599 0.59510 0.60987 0.61397 0.62065 0.63652 0.64330 0.65801 0.67448 0.69499 0.71770 0.72664 0.74193 0.76371 0.76666 0.82257 0.82663 0.84128 0.84344 0.85267 0.86709 0.90095 0.91190 0.92203 0.93088 0.94041 0.95031 0.95854 0.97111 0.97264 0.98646 0.98904 0.99687 1.01525 1.02651 1.02874 1.03886 1.06545 1.08000 1.08505 1.09163 1.09451 1.10303 1.11633 1.12524 1.13809 1.15020 1.16136 1.18173 1.19630 1.20552 1.21156 1.22949 1.24810 1.25425 1.28030 1.30609 1.32733 1.33270 1.37523 1.39502 1.43846 1.46192 1.47974 1.49495 1.53523 1.59385 22.32842 22.47996 22.49451 22.51455 22.53448 22.57693 22.58942 22.59655 22.62233 22.62869 22.64337 22.64406 22.67016 22.68539 22.70215 22.71936 22.74134 22.78152 22.83711 31.48865 31.52871 31.53109 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 N N N 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 -0.107755 -0.164190 -0.071031 -0.246357 -0.164539 -0.504242 -0.026402 -0.593800 0.501995 -0.407482 -0.210738 0.342778 0.273885 -0.732563 -0.445011 -0.499478 -0.385190 -0.215627 -0.375429 -0.167006 -0.357396 -0.677333 0.246236 0.270435 0.231479 0.227645 0.207106 0.242575 0.223256 0.224235 0.226902 0.216817 0.216636 0.234620 0.263698 0.235279 0.233504 0.215219 0.215078 0.212783 0.223715 0.218193 0.210067 0.226988 0.210445 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 N N N C C C C C C C C C C C C C C C C C C C -0.107755 -0.164190 -0.071031 -0.000121 0.105895 -0.045118 0.180704 -0.127970 0.501995 0.043655 -0.210738 0.342778 0.273885 -0.064490 -0.181313 -0.264198 -0.151686 -0.000408 0.052432 -0.167006 0.084512 -0.029833 0.00000 1.62726373e+00 1.17647801e+00 1.33016728e+00 2.80974180e+02 4.44518241e+00 2.31563720e+02 8.70002800e+00 -1.06761449e+01 1.50667640e+02 -8.9266 -6.0726 -0.0006 -0.0005 -0.0002 8.9898 25.1936 35.0221 45.2599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8213 34.9161 45.1642 71.0219 72.1531 79.6876 118.1589 151.7263 156.8074 188.2737 206.5856 224.3610 227.0927 245.2037 255.3320 274.4332 277.9573 295.4489 333.6393 347.3137 374.6051 382.4119 413.0702 420.2813 487.4967 521.3088 529.2803 541.2912 566.8404 572.9052 598.1312 611.3050 619.1024 653.9971 676.4855 726.3789 748.3825 753.4155 777.2881 787.3633 789.9310 803.5859 813.3130 833.8395 871.2671 880.7612 885.7361 901.1371 924.4477 947.6748 952.9975 958.9232 985.3982 1003.0523 1027.5564 1039.5805 1049.1903 1070.5176 1079.7772 1096.9353 1101.1426 1108.2627 1119.6832 1143.2476 1163.2458 1171.6787 1176.7004 1188.6610 1197.8973 1221.4982 1228.3712 1231.3403 1264.2370 1270.0887 1274.1893 1287.5062 1299.0711 1308.9008 1316.2377 1325.8579 1332.8166 1339.7942 1344.7845 1353.4345 1354.0482 1370.0555 1378.7215 1387.7302 1391.4425 1394.9487 1418.3615 1455.8182 1458.9444 1466.2647 1469.7226 1474.1234 1478.2289 1481.1085 1482.0065 1490.0767 1491.8288 1494.4901 1562.5879 1611.3814 1624.9998 2171.0687 2947.9454 2970.0917 2973.2244 2976.2793 2980.0415 2987.2634 2990.5121 2996.8781 2997.1782 3022.3052 3032.2253 3038.5466 3043.3784 3054.9985 3061.7633 3072.0255 3076.3511 3081.9302 3084.0472 3117.9528 3133.6069 3154.8518 3209.6119 3.2947 4.6838 5.1982 4.2800 1.7814 4.6164 2.8514 5.8687 2.6722 2.9115 3.8332 1.2328 1.2627 2.2915 2.6371 3.4276 3.6388 4.4098 3.8565 2.9645 1.9104 4.5796 3.3182 4.7494 10.3479 3.8608 3.8465 4.6935 5.1015 3.9339 4.0037 3.5749 4.9807 2.9588 4.3883 3.3775 1.1765 1.4710 2.8471 4.0297 1.6600 3.1915 2.7835 2.8509 1.2573 1.4240 1.8278 1.7054 1.9351 2.2103 1.4155 2.0392 2.4647 2.2164 2.0403 2.0604 2.9249 2.2397 2.5070 2.6835 2.0034 2.1608 1.6576 2.6629 1.8588 1.5246 1.3180 1.7129 1.6200 1.5290 1.8091 1.3890 1.6192 1.3857 1.4155 1.3747 1.3266 1.5898 1.4356 1.4435 1.8300 1.6223 1.3488 1.3219 1.5123 2.2061 1.7984 2.3370 1.2966 1.2103 5.9554 1.6941 1.3050 1.0742 1.0695 1.2704 1.1485 1.0483 1.0856 1.1430 1.0586 3.1696 6.7801 7.8766 8.5465 12.4911 1.0684 1.0640 1.0694 1.0362 1.0395 1.0601 1.0748 1.0807 1.0600 1.0874 1.1005 1.0967 1.0996 1.1030 1.0954 1.0991 1.1029 1.0989 1.0988 1.0866 1.0907 1.0982 1.0978 0.0012 0.0034 0.0062 0.0127 0.0055 0.0173 0.0235 0.0796 0.0387 0.0608 0.0964 0.0366 0.0384 0.0812 0.1013 0.1521 0.1656 0.2268 0.2529 0.2107 0.1580 0.3946 0.3336 0.4943 1.4489 0.6182 0.6349 0.8102 0.9658 0.7607 0.8439 0.7871 1.1248 0.7456 1.1832 1.0500 0.3882 0.4920 1.0135 1.4719 0.6103 1.2142 1.0848 1.1679 0.5623 0.6509 0.8449 0.8160 0.9744 1.1696 0.7575 1.1048 1.4100 1.3139 1.2693 1.3120 1.8970 1.5123 1.7222 1.9024 1.4312 1.5637 1.2244 2.0507 1.4820 1.2332 1.0752 1.4259 1.3697 1.3441 1.6084 1.2408 1.5248 1.3170 1.3540 1.3426 1.3190 1.6047 1.4654 1.4951 1.9153 1.7157 1.4371 1.4266 1.6336 2.4397 2.0142 2.6517 1.4790 1.3876 7.0588 2.1155 1.6366 1.3607 1.3612 1.6265 1.4787 1.3549 1.4048 1.4952 1.3881 4.1710 9.7539 12.0500 13.2968 34.6896 5.4707 5.5300 5.5699 5.4083 5.4390 5.5739 5.6635 5.7188 5.6101 5.8524 5.9615 5.9659 6.0007 6.0654 6.0501 6.1116 6.1498 6.1495 6.1576 6.2241 6.3103 6.4399 6.6631 0.2405 3.1206 0.7937 0.9222 0.0827 1.4700 0.2380 6.0945 0.5945 1.6749 3.2477 0.0075 0.0386 1.2897 2.3183 0.2819 0.0760 0.6808 0.6348 1.3785 0.0649 2.5906 3.3919 1.6957 5.8518 0.9496 0.4521 0.0623 5.5524 6.4875 1.4077 1.9248 2.8579 1.5658 0.9868 14.0402 7.3706 57.7579 31.5248 8.3347 9.7852 4.0076 6.5455 12.0686 2.9041 0.4480 7.6097 5.5041 4.8066 4.4714 1.5474 3.0937 4.9405 2.2003 10.0589 13.2587 0.3937 9.6179 3.1587 17.0343 26.7263 4.9072 19.4807 28.3378 23.1510 6.3811 2.5472 15.1227 12.5190 20.3941 0.4170 1.6864 7.1479 11.8915 10.8541 2.5948 2.9388 5.2033 0.8781 15.4950 39.0643 6.0518 2.8676 1.9615 26.3556 5.8982 29.3637 17.2522 12.6619 15.9841 17.7799 28.3789 22.3496 15.4332 4.8987 17.8643 22.5027 12.5812 12.6389 24.5076 7.4214 4.2415 6.8086 4.9553 14.8383 273.7507 30.4882 51.4249 3.5784 37.1639 31.1618 15.1432 54.7821 37.3456 59.3464 7.9905 1.1518 32.9276 18.9350 0.6762 17.3325 43.7188 70.8619 37.4222 39.6951 6.0207 19.3827 32.4024 0.7512 7 7 7 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 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