Gaussian 09 GINC-KIMIK2030 CBGUSER 000133661 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2527999999998 1 1 AuxInfo=1/0/N:7,8,9,4,3,24,5,23,22,14,18,21,20,19,17,2,6,16,15,13,10,12,11,1/E:(1,2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4/rA:50N4CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s6;s10;s11;s11;s6;s12;s12;s10;s13s14;s15s17;s13;s16s20;s15;s16;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13021.inp" -scrdir="/scratch/" chk=000133661.chk nprocshared=4 mem=7GB #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 000133661 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 2 7 8 9 3 25 26 4 27 28 5 29 30 6 31 32 10 14 33 34 35 36 37 38 39 40 41 11 17 12 13 15 16 18 20 18 42 19 22 21 23 19 43 44 45 21 46 47 24 48 24 49 50 1.4827 1.5354 1.5353 1.5353 1.5221 1.0966 1.0966 1.5317 1.0942 1.0935 1.5372 1.0973 1.0977 1.4976 1.0955 1.0998 1.4026 1.3938 1.0926 1.0938 1.0949 1.094 1.0939 1.0939 1.0923 1.095 1.0938 1.4144 1.4013 1.417 1.4144 1.4144 1.4143 1.4026 1.4014 1.3938 1.0872 1.4014 1.4025 1.4013 1.4025 1.3963 1.0857 1.088 1.0882 1.3963 1.0881 1.0882 1.3939 1.088 1.3939 1.0879 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 7 7 8 1 1 1 3 3 25 2 2 2 4 4 27 3 3 3 5 5 29 4 4 4 6 6 31 5 5 10 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 39 39 40 6 6 11 10 10 12 11 11 15 11 11 18 6 6 18 12 12 19 12 12 21 10 10 19 13 13 14 15 15 17 13 13 21 16 16 20 15 15 24 16 16 24 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 3 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 14 14 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 17 17 12 13 13 15 16 16 18 20 20 18 42 42 19 22 22 21 23 23 19 43 43 14 44 44 17 45 45 21 46 46 20 47 47 24 48 48 24 49 49 23 50 50 110.8449 110.8355 110.8594 108.0628 108.0553 108.0666 109.1111 108.2879 108.3665 111.3521 111.1047 108.5304 110.9231 111.8813 112.1708 106.8845 106.778 107.9149 112.9163 109.3532 109.1709 109.322 109.4413 106.4294 114.1861 110.759 108.0104 111.7478 108.3402 103.1024 122.0667 117.3513 120.582 110.0746 108.4511 108.0026 111.5872 108.5945 110.0662 108.8504 108.0759 108.0588 110.5635 110.5847 110.6195 110.1541 108.0083 108.4614 108.5659 111.5418 110.0465 119.3021 121.4712 119.2267 119.9874 120.0264 119.9862 119.9862 119.9862 120.0277 119.3003 119.2298 121.4699 120.2033 120.9108 118.8856 119.2298 119.3029 121.4673 119.228 119.3037 121.4683 120.7868 122.6721 116.5345 120.586 120.5855 118.8286 120.7831 120.4924 118.7242 120.7804 120.5352 118.6843 120.7894 120.5309 118.6797 120.5847 120.6035 118.8118 120.5839 120.6011 118.815 120.1972 119.8981 119.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 31 31 32 32 5 5 14 14 5 5 10 10 6 6 17 17 6 6 11 11 10 10 13 13 10 10 12 12 11 11 16 16 11 11 15 15 11 11 20 20 11 11 18 18 6 6 42 42 12 12 22 22 12 12 19 19 12 12 23 23 12 12 21 21 10 10 43 43 13 13 46 46 15 15 48 48 16 16 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 3 25 26 3 25 26 3 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 10 14 10 14 10 14 11 17 11 17 18 42 18 42 12 13 12 13 19 43 19 43 15 16 15 16 18 20 18 20 19 22 19 22 21 23 21 23 14 44 14 44 21 46 21 46 13 44 13 44 17 45 17 45 24 48 24 48 20 47 20 47 24 49 24 49 15 45 15 45 16 47 16 47 23 50 23 50 22 50 22 50 58.7216 -179.923 -62.3808 178.7147 -59.9299 57.6123 -61.2779 60.0775 177.6197 -72.5607 49.7745 169.0325 165.8045 -71.8603 47.3977 49.0989 171.434 -69.3079 179.9417 -59.9357 59.8036 -58.4176 61.7049 -178.5557 58.2807 178.4033 -61.8574 72.7714 -168.8078 -49.5643 -48.8792 69.5416 -171.2149 -165.5824 -47.1616 72.0819 178.1035 -62.6454 58.7948 58.6296 177.8807 -60.679 -62.478 56.7731 178.2133 -178.6552 -56.7018 59.3694 59.1353 -178.9113 -62.8401 -56.1591 65.7943 -178.1344 -177.0755 55.7233 -56.4963 60.9535 -66.2477 -178.4673 -55.2523 177.5465 65.3269 -90.0011 89.9973 36.6887 -143.3129 149.6035 -30.3981 179.9963 -0.0009 -0.0021 -179.9992 -179.9966 -0.2165 0.0018 179.7819 179.9939 0.0044 -0.0089 -179.9983 -179.9961 0.9737 0.0067 -179.0235 0.0106 179.9988 180.0 -0.0117 -0.0066 179.9993 -179.996 0.0099 -0.0099 179.9948 -179.9981 0.0066 0.01 -179.9944 179.9983 -0.0062 0.0064 -179.9463 -179.9996 0.0477 -0.0065 179.9954 179.9995 0.0014 -0.004 179.9494 -179.7886 0.1649 0.0077 179.7984 -179.9971 -0.2065 -0.004 179.9924 -179.9992 -0.0027 -0.0067 -179.9985 179.9979 0.006 0.0032 179.9993 179.9986 -0.0053 -0.0062 -179.8005 179.0813 -0.713 0.005 179.997 -179.9969 -0.0049 0.001 -179.9969 -179.9955 0.0066 -0.0006 179.9973 -179.9968 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15567 LenP2D= 48250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.69D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00245 0.00273 0.00292 0.00346 0.00394 0.00540 0.00653 0.01593 0.01904 0.01906 0.01932 0.01975 0.01998 0.02002 0.02024 0.02043 0.02053 0.02086 0.02090 0.02094 0.02097 0.02105 0.02111 0.02112 0.02116 0.02122 0.02142 0.02166 0.02169 0.02172 0.03532 0.03707 0.03941 0.04144 0.04779 0.04795 0.04896 0.04947 0.05109 0.05343 0.05486 0.05759 0.05762 0.05777 0.05805 0.05815 0.05846 0.07959 0.08322 0.08786 0.09283 0.11853 0.12173 0.12667 0.12768 0.14598 0.14612 0.14888 0.15880 0.15981 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16018 0.16073 0.16221 0.16871 0.21548 0.21897 0.22127 0.22134 0.22387 0.22529 0.22707 0.23515 0.24261 0.24457 0.24616 0.24718 0.24977 0.24998 0.26137 0.27338 0.28776 0.28935 0.29400 0.29959 0.31458 0.32783 0.33228 0.33581 0.33928 0.33966 0.34073 0.34096 0.34188 0.34212 0.34248 0.34342 0.34357 0.34366 0.34375 0.34389 0.34409 0.34472 0.34655 0.34702 0.35008 0.35021 0.35028 0.35044 0.35051 0.35119 0.35126 0.35269 0.35312 0.36715 0.37085 0.38994 0.40951 0.41242 0.42618 0.43046 0.43145 0.44095 0.44574 0.44652 0.45154 0.45222 0.45323 0.45515 0.45807 0.46353 0.46444 0.52717 RFO step: Lambda=-3.89947752D-08. 1 2 3 0.00171058 0.00000237 0.00000000 0.00000197 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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-0.00002 -0.00001 2.94837 2.88492 2.89007 2.88479 2.90016 2.08835 2.08822 2.93512 2.09125 2.09109 2.93865 2.09265 2.09325 2.87846 2.09323 2.09185 2.70750 2.67632 2.07621 2.08010 2.08056 2.08025 2.07986 2.07980 2.07610 2.08046 2.08014 2.73360 2.74137 2.71929 2.72839 2.72532 2.72825 2.68219 2.73485 2.66049 2.07340 2.73090 2.68573 2.73485 2.68568 2.61491 2.07043 2.07081 2.07232 2.61198 2.07101 2.07110 2.66558 2.07136 2.66686 2.07111 2.06912 1.93141 1.88411 1.93133 1.90158 1.91247 1.90229 2.03041 1.84074 1.84105 1.92747 1.92834 1.88852 1.90645 1.94466 1.94225 1.89267 1.89455 1.88193 1.95924 1.91999 1.91865 1.90473 1.89665 1.86185 1.95284 1.90503 1.89859 1.94071 1.90530 1.85855 2.12562 2.07736 2.07966 1.91181 1.90312 1.90049 1.91733 1.91347 1.91748 1.90750 1.90371 1.90412 1.91637 1.91690 1.91509 1.91117 1.90027 1.90316 1.91371 1.91758 1.91780 2.08394 2.14262 2.05661 2.10147 2.09745 2.08427 2.09929 2.09864 2.08525 2.07545 2.08195 2.12578 2.12620 2.07624 2.08071 2.06660 2.08622 2.13034 2.07586 2.08079 2.12654 2.12436 2.08036 2.07819 2.10358 2.08305 2.09655 2.11799 2.06443 2.10072 2.11392 2.06624 2.10302 2.11173 2.06807 2.10338 2.10402 2.08305 2.09612 2.10865 2.07991 2.09462 2.10143 2.09158 2.09017 1.07607 -3.06448 -1.06793 -3.12761 -0.98497 1.01158 -1.04728 1.09535 3.09190 -1.12479 0.97392 3.06601 3.08948 -1.09500 0.99709 1.00963 3.10834 -1.08276 -3.13030 -1.03501 1.05670 -1.03195 1.06334 -3.12813 1.05422 -3.13367 -1.04196 1.13789 -3.05312 -0.96075 -0.99658 1.09559 -3.09523 -3.07598 -0.98382 1.10856 -3.12607 -1.03541 1.06562 1.06045 -3.13208 -1.03104 -1.02830 1.06236 -3.11979 3.13911 -1.01951 1.02577 1.01669 3.14126 -1.09665 -1.02344 1.10113 -3.13678 -3.13128 0.99639 -1.02490 1.01865 -1.13687 3.12502 -1.00534 3.12232 1.10103 -1.38203 1.72391 0.75325 -2.42400 2.79869 -0.37856 3.09238 -0.05507 -0.01351 3.12223 -3.09603 0.05307 0.01086 -3.12323 -3.13774 0.00595 0.00943 -3.13007 -3.14120 -0.02487 -0.00538 3.11095 -0.00431 3.14077 3.13520 -0.00291 0.00457 -3.14128 -3.13495 0.00239 -0.00496 -3.13937 3.13317 -0.00123 0.00106 3.14070 -3.13708 0.00256 -0.00752 3.12812 3.13844 -0.00911 0.00001 -3.13940 3.13722 -0.00219 -0.00019 -3.13578 3.13388 -0.00171 0.00918 -3.12200 -3.13979 0.01221 -0.00038 3.13765 -3.13451 0.00352 0.00138 3.13969 -3.13821 0.00010 -0.00233 -3.14114 3.13726 -0.00156 -0.00398 3.12698 -3.12035 0.01062 -0.00191 -3.14016 3.13746 -0.00079 0.00066 3.13988 -3.13735 0.00187 0.00072 -3.13850 3.13951 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008051 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.379471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 2 7 8 9 3 25 26 4 27 28 5 29 30 6 31 32 10 14 33 34 35 36 37 38 39 40 41 11 17 12 13 15 16 18 20 18 42 19 22 21 23 19 43 44 45 21 46 47 24 48 24 49 50 1.5602 1.5266 1.5293 1.5265 1.5347 1.1051 1.105 1.5532 1.1066 1.1066 1.5551 1.1074 1.1077 1.5232 1.1077 1.107 1.4327 1.4163 1.0987 1.1007 1.101 1.1008 1.1006 1.1006 1.0986 1.1009 1.1008 1.4465 1.4507 1.439 1.4437 1.4421 1.4437 1.4194 1.4472 1.4079 1.0972 1.4452 1.4212 1.4472 1.4212 1.3837 1.0956 1.0958 1.0966 1.3822 1.0959 1.096 1.4106 1.0961 1.4112 1.096 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 7 7 8 1 1 1 3 3 25 2 2 2 4 4 27 3 3 3 5 5 29 4 4 4 6 6 31 5 5 10 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 39 39 40 6 6 11 10 10 12 11 11 15 11 11 18 6 6 18 12 12 19 12 12 21 10 10 19 13 13 14 15 15 17 13 13 21 16 16 20 15 15 24 16 16 24 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 3 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 14 14 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 17 17 12 13 13 15 16 16 18 20 20 18 42 42 19 22 22 21 23 23 19 43 43 14 44 44 17 45 45 21 46 46 20 47 47 24 48 48 24 49 49 23 50 50 110.6636 107.9539 110.6526 108.9538 109.5722 108.9964 116.3302 105.4686 105.4818 110.4386 110.4835 108.2084 109.2291 111.4194 111.2909 108.4377 108.5507 107.8252 112.258 110.0139 109.9305 109.1307 108.6587 106.6815 111.886 109.15 108.7776 111.2006 109.1637 106.4901 121.7943 119.0169 119.1578 109.543 109.0432 108.8888 109.8528 109.6303 109.8634 109.2941 109.0762 109.1008 109.7974 109.8279 109.7251 109.5037 108.8832 109.0464 109.6415 109.8651 109.881 119.4016 122.7611 117.8365 120.4049 120.1753 119.4197 120.2803 120.2427 119.4766 118.916 119.2893 121.7943 121.8193 118.9595 119.2198 118.4089 119.5332 122.0566 118.9397 119.2212 121.8389 121.7152 119.1916 119.0775 120.5251 119.3503 120.1238 121.3508 118.2795 120.3669 121.1172 118.3822 120.5005 120.9911 118.4882 120.5205 120.5507 119.3517 120.0972 120.8166 119.1718 120.0115 120.4015 119.8393 119.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 31 31 32 32 5 5 14 14 5 5 10 10 6 6 17 17 6 6 11 11 10 10 13 13 10 10 12 12 11 11 16 16 11 11 15 15 11 11 20 20 11 11 18 18 6 6 42 42 12 12 22 22 12 12 19 19 12 12 23 23 12 12 21 21 10 10 43 43 13 13 46 46 15 15 48 48 16 16 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 3 25 26 3 25 26 3 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 10 14 10 14 10 14 11 17 11 17 18 42 18 42 12 13 12 13 19 43 19 43 15 16 15 16 18 20 18 20 19 22 19 22 21 23 21 23 14 44 14 44 21 46 21 46 13 44 13 44 17 45 17 45 24 48 24 48 20 47 20 47 24 49 24 49 15 45 15 45 16 47 16 47 23 50 23 50 22 50 22 61.4687 -175.7644 -61.3662 -179.3803 -56.6135 57.7848 -60.184 62.5828 176.9811 -64.5945 55.654 175.5225 176.8603 -62.8912 56.9774 57.6921 177.9406 -62.1909 -179.5078 -59.4572 60.3895 -59.2767 60.7739 -179.3793 60.2499 -179.6995 -59.8528 65.069 -175.0613 -55.1727 -57.2242 62.6456 -177.4659 -176.3662 -56.4965 63.3921 -179.1297 -59.3515 61.0321 60.7377 -179.484 -59.1005 -58.9442 60.834 -178.7824 179.8754 -58.3928 58.8034 58.2754 180.0073 -62.7965 -58.6121 63.1198 -179.684 -179.3494 57.1428 -58.6702 58.4159 -65.092 179.0951 -57.5491 178.9431 63.1302 -79.1377 98.8188 43.2066 -138.837 160.4078 -21.6357 177.1725 -3.1658 -0.7812 178.8805 -177.387 3.0469 0.6241 -178.942 -179.7743 0.3465 0.5474 -179.3318 -179.9816 -1.4388 -0.3149 178.228 -0.2474 179.9534 179.6328 -0.1664 0.2632 -179.9823 -179.6173 0.1372 -0.2919 -179.8738 179.5088 -0.0731 0.0608 179.9491 -179.74 0.1483 -0.4378 179.2261 179.8141 -0.522 -0.0007 -179.8794 179.7465 -0.1322 -0.0054 -179.6667 179.5596 -0.1017 0.5345 -178.8656 -179.8947 0.7052 -0.0204 179.7752 -179.5865 0.2091 0.0777 179.8929 -179.8075 0.0076 -0.1327 -179.9762 179.7522 -0.0913 -0.2295 179.1581 -178.774 0.6136 -0.1078 -179.9193 179.7684 -0.0431 0.0383 179.9029 -179.7558 0.1088 0.0397 -179.825 179.8819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.208751 2.801222 2.179922 1.106951 2.156979 5.368367 6.627362 5.762484 3.457205 4.631852 5.923003 4.858105 2.615924 6.275945 7.128251 4.061042 4.017017 5.440962 6.280280 7.247932 7.682095 8.379762 8.618000 4.753600 4.396046 2.555902 3.124785 3.091657 2.517855 1.774358 0.000000 2.158628 2.807604 2.812658 4.253817 5.013797 6.444889 1.098687 3.445443 2.708362 7.442197 8.770977 9.863588 9.190010 7.019741 9.819366 11.181770 7.418378 8.384568 8.639838 10.599699 11.483444 11.083108 12.284888 12.239751 3.797049 3.154802 2.243317 3.101004 4.972497 4.488908 5.152627 4.703204 0.000000 2.153740 2.726779 3.399773 4.547986 5.632904 6.857971 1.100733 2.734836 3.447987 7.856746 9.053036 10.154689 9.346801 7.260646 10.217033 11.381522 7.971280 8.512507 9.161860 10.675660 11.586642 11.470663 12.500162 12.539657 3.701061 2.455021 3.004367 4.094007 5.191275 4.388458 6.053792 5.386894 1.800038 0.000000 2.151937 3.488643 4.152161 5.589897 6.596325 7.976949 1.100984 2.682948 2.736590 8.877586 10.185610 11.201970 10.644887 8.570770 11.074215 12.514343 8.749927 9.889163 9.874997 12.024826 12.861503 12.266244 13.557417 13.443944 4.269375 3.701504 3.859051 4.423346 6.118067 5.724370 6.742943 6.398010 1.797785 1.802034 0.000000 2.159457 3.464461 4.763910 5.980228 7.318996 8.530453 2.708920 1.100823 2.717808 9.135717 10.368385 11.168878 10.986448 9.280238 10.874382 12.449374 8.802813 10.470673 9.702485 12.288895 12.942345 11.902258 13.331039 13.080876 3.653815 3.657058 5.010912 5.017457 6.099753 6.094423 7.467413 7.463636 3.702386 3.085551 2.435216 0.000000 2.156496 2.707882 4.163913 5.057607 6.513521 7.540540 2.718039 1.100610 3.443935 8.189337 9.297342 10.153802 9.773519 8.131306 10.034016 11.343661 8.069418 9.223761 9.011393 11.009072 11.710731 11.111073 12.285109 12.178986 2.969225 2.383538 4.431882 4.772996 5.199354 4.891543 6.904302 6.670819 3.735387 2.501890 3.025391 1.801073 0.000000 2.156791 2.716259 4.163889 5.070705 6.521657 7.560051 3.443673 1.100581 2.711449 7.947764 9.109176 9.771331 9.832370 8.419476 9.402712 11.023017 7.515470 9.502685 8.280894 11.077448 11.603945 10.349687 11.815007 11.509385 2.381886 2.997216 4.774456 4.415781 4.903359 5.227882 6.674545 6.911386 4.284569 3.736430 3.692251 1.801386 1.800076 0.000000 2.158027 2.810769 2.803114 4.264026 5.017714 6.464757 2.703927 3.445295 1.098636 7.064708 8.485778 9.310423 9.263275 7.457365 8.916015 10.723788 6.566660 8.787379 7.567525 10.684252 11.322532 10.017257 11.627617 11.310893 3.175091 3.794179 3.047347 2.258747 4.532853 4.968091 4.712302 5.145609 2.451978 3.705520 3.061910 3.706234 4.284048 3.732307 0.000000 2.151764 3.488092 4.144522 5.594721 6.597627 7.990331 2.740315 2.679669 1.100930 8.550712 9.929441 10.699041 10.705215 8.939374 10.253611 12.089589 8.016025 10.238277 8.920355 12.096215 12.708288 11.279191 12.941866 12.573998 3.705810 4.269844 4.389972 3.864138 5.751868 6.113644 6.402649 6.738359 3.073932 3.746808 2.520473 2.441220 3.693826 3.008388 1.797824 0.000000 2.153738 2.722703 3.373308 4.549091 5.623264 6.873685 3.447905 2.739925 1.100756 7.204941 8.547330 9.179695 9.454546 7.969876 8.633177 10.565930 6.520259 9.177676 7.303501 10.803955 11.288619 9.590531 11.331592 10.893484 2.463126 3.704310 4.046465 2.966781 4.416320 5.198029 5.375573 6.037886 3.706744 4.280291 3.746093 3.104983 3.736043 2.500096 1.800150 1.802203 0.000000 7.085744 5.781361 4.691839 3.573706 2.712700 2.171280 7.066333 8.146233 7.793805 3.447837 3.930130 5.369035 3.442703 1.097184 6.230349 6.214115 4.696217 2.166559 5.909862 4.668679 5.887922 7.623324 7.609087 8.218311 6.246438 5.581124 4.473725 5.266944 4.257842 3.234150 3.632218 2.348312 6.556060 6.770294 8.135363 9.074349 7.920791 8.408309 7.326724 8.782804 8.017202 0.000000 6.085726 4.846628 3.903057 3.026105 2.661791 2.771615 6.955904 7.086563 5.968661 2.203480 3.474931 3.947918 4.700806 4.176677 3.452774 5.391439 1.095621 4.958504 2.142118 5.957650 6.233416 4.647738 6.199036 5.893825 4.526461 5.437254 4.666044 3.549921 2.473801 3.903354 2.156629 3.706276 6.580688 7.275837 7.895655 7.997979 7.428642 6.790549 5.551881 7.033502 5.563495 4.885761 0.000000 9.235253 7.800644 6.870471 5.498753 4.708402 3.455781 9.366472 10.128892 9.975352 3.952884 3.459773 4.662186 2.177188 2.175183 5.938439 4.932061 5.402582 1.095823 6.211241 2.732865 4.109219 7.135353 6.336238 7.301008 8.054452 7.504968 6.839314 7.420330 5.820343 5.066538 5.505222 4.689295 8.957170 8.990384 10.454361 11.133437 9.813151 10.248383 9.587217 11.009755 10.044710 2.493440 6.038569 0.000000 8.024826 6.833240 6.185470 5.285484 5.046068 4.685188 9.110290 8.777437 7.766975 3.470903 3.951876 3.466696 5.395495 5.914714 2.189229 4.677010 2.156736 6.214004 1.096617 6.225858 5.940847 2.729519 4.920799 4.134016 6.216904 7.406831 7.058099 5.782890 4.453884 6.010376 4.583776 6.097665 8.853884 9.453757 9.990738 9.681349 9.159748 8.229077 7.495746 8.770266 7.097124 6.843240 2.470622 7.291220 0.000000 11.014591 9.490454 8.665812 7.156604 6.438356 4.947308 11.382788 11.785997 11.667733 4.693036 3.477960 3.954378 2.191669 4.128908 5.396407 3.460584 5.946057 2.726783 6.225660 1.095928 2.156190 6.210937 4.659863 5.906502 9.499159 9.243603 8.860944 9.106651 7.134512 6.823333 7.054486 6.723168 11.048746 11.049485 12.483558 12.847613 11.495919 11.713058 11.343295 12.746976 11.541243 4.820974 6.878781 2.495714 7.300353 0.000000 12.194908 10.645169 9.909641 8.371799 7.742917 6.235441 12.817853 12.873817 12.680751 5.411215 3.964713 3.475538 3.461839 5.899752 4.681427 2.192887 6.227637 4.658152 5.939866 2.156440 1.095974 4.927418 2.730649 4.136528 10.410585 10.527888 10.329654 10.188329 8.040420 8.221003 8.136448 8.296415 12.541870 12.597343 13.907482 13.957546 12.685539 12.599303 12.410536 13.779850 12.349986 6.817283 7.306506 4.819552 6.858173 2.495012 0.000000 10.324881 9.059131 8.503966 7.420337 7.134272 6.373086 11.446416 10.932560 10.156043 4.956595 4.673909 3.465577 5.938677 7.309126 2.179097 3.949246 4.116884 7.138103 2.738801 6.210282 5.396347 1.096115 3.441220 2.177590 8.375986 9.493411 9.366437 8.215094 6.557225 7.946390 6.828846 8.158036 11.244131 11.696633 12.351438 11.874798 11.220923 10.297465 9.957012 11.153063 9.426313 8.365747 4.806430 8.092482 2.501802 7.289308 6.006683 0.000000 12.646139 11.144069 10.496599 9.036845 8.521898 7.157424 13.505621 13.253011 12.911052 5.949330 4.672308 3.462856 4.932406 7.293102 3.943125 2.177017 6.204088 6.334494 5.387990 4.108650 2.732495 3.440404 1.095980 2.177157 10.689603 11.202947 11.119052 10.580329 8.444403 9.109452 8.667775 9.298216 13.276851 13.439056 14.550926 14.317044 13.215264 12.792874 12.688490 13.994653 12.389037 8.344002 7.277678 6.812236 6.000234 4.819759 2.497276 4.344296 0.000000 12.343302 10.960802 10.400447 9.119062 8.738053 7.645816 13.396322 12.899810 12.355390 6.240881 5.383248 3.944271 6.221274 8.216155 3.448965 3.451205 5.898059 7.614528 4.678229 5.895384 4.677753 2.173836 2.173570 1.094925 10.328544 11.220180 11.186359 10.272469 8.330299 9.430407 8.628240 9.677527 13.203776 13.505220 14.364094 13.902843 13.040911 12.289806 12.171177 13.387732 11.672288 9.313205 6.813748 8.351432 4.834242 6.825705 4.832263 2.505048 2.502894 0.000000 0.5081873 0.0922511 0.0823566 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 278 278 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15532 LenP2D= 47933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 277 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.915168167444 -945.052101060100 -0.136932892656 -945.269246170958 -0.217145110858 -945.277484919619 -0.008238748661 -945.283719265097 -0.006234345478 -945.287977431239 -0.004258166142 -945.288124735984 -0.000147304745 -945.288132451681 -0.000007715697 -945.288151313128 -0.000018861447 -945.288151515837 -0.000000202708 -945.288151531298 -0.000000015462 -945.288151840136 -0.000000308838 -945.288151867065 -0.000000026929 -945.288151870880 -0.000000003815 -945.288151870951 -0.000000000070 -945.288151870988 -0.000000000037 -945.288151870982 0.000000000006 -945.288151871 17 9.417921914444e+02 -5.978433115589e+03 2.189836993790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06124469e+01 -9.43119953e-01 -6.62214406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036164407 -0.008575962 0.010404609 0.016967097 0.005097156 0.005080542 0.017665875 0.004385670 -0.002642182 0.003218191 -0.002620073 -0.004648773 -0.010805845 0.003988349 0.009200897 -0.017405538 0.004833328 0.004251234 -0.004052076 -0.005070225 -0.002858343 0.006733675 0.001960442 0.004382538 -0.005893061 0.001717169 -0.003352329 -0.007191447 0.011581085 0.000359083 0.005932574 -0.006872161 -0.000650937 -0.006968117 0.006351940 0.001017710 -0.011434807 0.007482810 0.002104113 0.004887894 0.008473038 -0.003447030 0.013348327 -0.008289019 -0.002152788 0.008569005 -0.011935268 -0.000668918 0.010100113 -0.044010510 0.000999434 -0.005468551 0.012556598 -0.001150089 -0.037179871 0.003395661 0.008955066 0.039451412 -0.002125563 -0.010016200 -0.005932194 0.040297474 -0.003601015 0.004237452 -0.012485658 0.000371650 0.012146776 -0.003483626 -0.002820552 0.006418053 -0.006178299 -0.000926496 0.002051864 -0.003700604 -0.002508771 -0.000127389 0.003729832 -0.003342148 -0.003736797 0.005052110 0.002872368 -0.001570005 -0.005968752 0.004043350 0.003865889 -0.005229551 -0.004016514 0.002210515 0.005373177 -0.003787933 0.000037139 -0.009205145 0.001541112 -0.002817555 0.006556298 0.001008811 0.002312959 0.001998324 0.001247442 0.000482595 0.004452615 -0.000716701 -0.004244058 -0.000024037 0.000099190 -0.003704058 -0.000996512 -0.000294481 -0.001011638 0.002534198 -0.003939925 0.000463595 -0.003194664 -0.003529486 0.003034522 -0.000260049 0.001570516 -0.003626535 -0.002004106 0.000227503 0.002613323 -0.003692398 -0.000179730 -0.005645802 0.002895763 0.002108675 -0.006467993 0.002300987 0.002272286 0.003991044 0.004567713 -0.001308753 0.001605134 -0.005719301 0.000556476 -0.001203335 0.005408786 -0.000305479 0.005356966 -0.000800871 -0.001251042 -0.003516710 -0.004714074 0.001585014 0.004117576 0.004177195 -0.001558384 0.004348222 -0.004011291 -0.000584620 0.044010510 0.009098683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.312098791102 -945.312112881984 -0.000014090882 -945.312112870911 0.000000011074 -945.312112908121 -0.000000037211 -945.312112914992 -0.000000006871 -945.312112917383 -0.000000002390 -945.312112917501 -0.000000000119 -945.312112917514 -0.000000000013 -945.312112918 8 9.402557708653e+02 -5.924225946650e+03 2.163708434107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15948 0.83083 0.83095 0.77492 1.00099 0.99047 0.98909 0.20728 0.16187 0.16385 1.17443 0.81402 0.73794 0.65379 0.69991 0.96090 0.93469 -0.00359 0.26397 0.12125 1.17426 0.81419 0.72184 0.64262 0.87841 0.92563 0.86729 0.10318 0.17515 0.09474 1.17431 0.81416 0.72324 0.64790 0.82893 0.92784 0.89237 0.05206 0.20492 0.12718 1.17425 0.81413 0.71773 0.71431 0.87206 0.93072 0.87302 0.11159 0.26548 0.14257 1.17435 0.81385 0.74818 0.42012 0.87691 0.91968 0.79179 -0.17358 -0.15054 0.17770 1.17429 0.81423 0.73831 0.70972 0.91316 0.80199 0.95761 0.16326 0.09183 0.19012 1.17431 0.81420 0.73904 0.70521 0.93740 0.96352 0.76730 0.18132 0.19220 0.07007 1.17429 0.81423 0.73834 0.70996 0.98162 0.82287 0.86840 0.20512 0.10735 0.13374 1.17433 0.81373 0.74840 0.49216 0.90319 0.91386 0.79447 -0.22655 -0.06380 0.15253 1.17430 0.81363 0.74604 0.50414 0.90348 0.92028 0.79240 -0.00466 -0.04218 0.18856 1.17430 0.81364 0.74578 0.52077 0.90553 0.91789 0.79450 -0.01693 -0.01999 0.18943 1.17434 0.81379 0.75448 0.45740 0.90971 0.91678 0.78495 -0.07432 -0.37095 0.16501 1.17437 0.81399 0.74928 0.57099 0.91499 0.92076 0.78258 0.20764 0.09306 0.25180 1.17433 0.81380 0.75432 0.44319 0.90615 0.91908 0.78899 -0.06907 -0.37394 0.16043 1.17434 0.81380 0.75502 0.43861 0.90237 0.92365 0.78488 -0.30231 -0.10587 0.14548 1.17434 0.81395 0.74624 0.56478 0.91988 0.91163 0.79181 0.20180 0.07771 0.25366 1.17436 0.81396 0.74928 0.57643 0.90329 0.93778 0.77562 0.16929 0.16129 0.23780 1.17438 0.81393 0.74976 0.57661 0.89832 0.94298 0.77053 0.13818 0.21994 0.23126 1.17437 0.81396 0.74975 0.56989 0.89496 0.94716 0.77461 0.11799 0.20488 0.23129 1.17438 0.81396 0.75058 0.58267 0.92915 0.91144 0.77242 0.20627 0.10240 0.23639 1.17437 0.81399 0.75143 0.56857 0.90326 0.93500 0.77447 0.13196 0.17128 0.24023 1.17438 0.81398 0.75216 0.57396 0.91929 0.91917 0.77157 0.16930 0.12257 0.23863 1.17440 0.81412 0.75403 0.54085 0.91240 0.92986 0.76699 0.07740 0.05549 0.21361 0.51126 0.21877 0.51135 0.21883 0.51299 0.25808 0.51313 0.25759 0.51239 0.24925 0.51185 0.25916 0.51330 0.26482 0.51434 0.25573 0.50795 0.21745 0.50715 0.22276 0.50679 0.23129 0.50674 0.22830 0.50697 0.22339 0.50697 0.22345 0.50801 0.21631 0.50683 0.23134 0.50718 0.22270 0.51698 0.25067 0.51999 0.26288 0.51497 0.23749 0.51567 0.24749 0.51487 0.23925 0.51444 0.23926 0.51546 0.23749 0.51474 0.23510 0.51504 0.24800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.109737 -0.357310 -0.397317 -0.392928 -0.615852 0.401530 -0.554511 -0.544546 -0.555922 0.297688 0.004001 -0.024913 0.468807 -0.479477 0.482719 0.470023 -0.455808 -0.499108 -0.515897 -0.478863 -0.479648 -0.464548 -0.455015 -0.239155 0.269967 0.269820 0.228929 0.229277 0.238350 0.228995 0.221876 0.229933 0.274608 0.270089 0.261916 0.264963 0.269644 0.269579 0.275677 0.261830 0.270118 0.232345 0.217129 0.247539 0.236839 0.245877 0.246302 0.247054 0.250165 0.236965 1.00000 -1.05035170e+01 -1.04346037e+00 -7.85313295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -26.6973 -2.6522 -1.9961 26.9028 66.4804 -117.4874 -139.3787 15.4728 4.6347 -0.4177 129.9423 -54.0255 -75.9168 15.4728 4.6347 -0.4177 -1057.0986 -6.9373 -8.2020 19.2819 -121.8205 -121.1554 -30.9863 -4.9667 -2.5682 -13.0281 -4541.1853 -2102.9917 -645.9475 622.6974 390.1260 -58.8162 -78.7287 166.8716 -61.4772 -2256.8309 -2232.9920 -527.7738 33.9132 8.2812 10.4686 0 -945.3121129 9.424E-9 1.414E-5 96.6089247,-40.1666447,-56.4422799,11.5036199,3.4457893,-0.3105535 C01 [X(C23H26N1)] -9.7338547 -1.0122809 -0.7728911 @ 0.000050092 0.000006912 -0.000011290 -0.000072448 -0.000009449 0.000000633 0.000052150 0.000002965 0.000014288 -0.000014358 0.000019550 0.000001823 -0.000008793 0.000005348 0.000040500 0.000000022 0.000027865 -0.000009885 -0.000032294 0.000003299 -0.000001924 -0.000004517 -0.000005227 -0.000005728 -0.000022338 -0.000016017 0.000010311 -0.000019701 -0.000003124 0.000016260 0.000019280 -0.000023406 -0.000003763 -0.000026745 0.000025276 0.000006148 -0.000015343 0.000032123 0.000002317 0.000022918 -0.000026848 -0.000009069 0.000009976 -0.000022927 -0.000001711 0.000027649 -0.000016569 -0.000006526 0.000027084 -0.000013138 -0.000006673 -0.000011354 -0.000010227 0.000007279 -0.000006683 0.000018645 0.000001568 0.000012554 -0.000018007 -0.000000377 -0.000019118 0.000014111 0.000003409 0.000016571 0.000010283 -0.000007339 -0.000011943 -0.000006916 0.000000541 -0.000016287 0.000012783 0.000000776 0.000003137 0.000008795 -0.000013913 0.000011306 0.000006476 0.000000608 0.000004595 -0.000005658 0.000000539 -0.000003938 -0.000001588 -0.000006828 0.000002269 -0.000000875 0.000004349 -0.000010297 -0.000009755 -0.000002183 0.000002108 -0.000001557 -0.000013461 0.000015324 -0.000018334 -0.000001390 0.000004538 -0.000002926 -0.000009987 -0.000003778 -0.000000638 -0.000000543 0.000009189 -0.000001687 0.000003287 -0.000001569 0.000006969 0.000004751 0.000008426 0.000003082 0.000004808 0.000002935 0.000000895 0.000008046 0.000002058 -0.000002919 -0.000008379 0.000008379 0.000000975 -0.000008099 0.000003909 -0.000000542 -0.000001768 -0.000004981 -0.000000113 0.000007475 -0.000002138 0.000001804 -0.000004825 -0.000000188 -0.000003439 -0.000000385 0.000001325 -0.000002500 -0.000010652 -0.000004169 0.000002990 0.000008092 0.000002214 -0.000001791 0.000004368 -0.000003871 0.000004758 -0.000002883 -0.000003186 0.000006922 0.000000418 0.000000027 0.000003350 -0.000003014 290.2527999999998 AuxInfo=1/0/N:7,8,9,4,3,24,5,23,22,14,18,21,20,19,17,2,6,16,15,13,10,12,11,1/E:(1,2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4/rA:50N4CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s6;s10;s11;s11;s6;s12;s12;s10;s13s14;s15s17;s13;s16s20;s15;s16;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000133661 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H26N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2527999999998 1 1 AuxInfo=1/0/N:7,8,9,4,3,24,5,23,22,14,18,21,20,19,17,2,6,16,15,13,10,12,11,1/E:(1,2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4/rA:50N4CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s6;s10;s11;s11;s6;s12;s12;s10;s13s14;s15s17;s13;s16s20;s15;s16;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13742.inp" -scrdir="/scratch/" chk=000133661-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133661 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000040 0.078645 0.024388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.879557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.9496714937 292 680 292 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:7,8,9,4,3,24,5,23,22,14,18,21,20,19,17,2,6,16,15,13,10,12,11,1/E:(1,2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4/rA:50N4CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s6;s10;s11;s11;s6;s12;s12;s10;s13s14;s15s17;s13;s16s20;s15;s16;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560205 0.000000 2.629354 1.534672 0.000000 3.962934 2.517470 1.553180 0.000000 5.205642 3.918226 2.580820 1.555139 0.000000 6.491421 5.067646 3.934230 2.550426 1.523223 0.000000 1.526579 2.538829 3.127539 4.520976 5.549238 6.901846 0.000000 1.529347 2.498834 3.920104 5.005383 6.411739 7.549775 2.487162 0.000000 1.526510 2.538602 3.114957 4.525662 5.548150 6.915397 2.494390 2.487764 0.000000 7.176372 5.719492 4.735202 3.327107 2.583082 1.432671 7.823802 8.126828 7.453570 0.000000 8.471520 6.966938 6.079509 4.596317 3.898524 2.485915 9.114090 9.325730 8.829161 1.446524 0.000000 9.360817 7.873583 7.093440 5.659348 5.086498 3.805245 10.156322 10.124836 9.604336 2.504004 1.438979 0.000000 9.085173 7.566445 6.668373 5.155881 4.397125 2.875561 9.549331 9.936327 9.615121 2.505244 1.443734 2.489173 0.000000 7.281364 5.869376 4.797830 3.456575 2.533564 1.416282 7.482103 8.299389 7.895843 2.456744 2.832995 4.271931 2.454904 0.000000 9.136932 7.736081 7.024247 5.747837 5.306864 4.330759 10.084735 9.869712 9.185597 2.898249 2.498631 1.442130 3.812093 5.158177 0.000000 10.681828 9.167279 8.430831 6.951119 6.374650 4.985374 11.454350 11.386142 10.993544 3.824072 2.499505 1.443681 2.875298 5.145955 2.492570 0.000000 6.913105 5.559062 4.663471 3.505397 3.021961 2.531094 7.764761 7.835602 6.935194 1.450698 2.481273 2.852537 3.811256 3.806571 2.466582 4.296146 0.000000 8.534581 7.067374 6.103238 4.670896 3.845007 2.467888 8.793183 9.452863 9.179005 2.857141 2.465894 3.778478 1.419365 1.407857 4.964463 4.294580 4.306851 0.000000 7.942999 6.624738 5.884027 4.774729 4.405418 3.794194 8.924770 8.741234 7.866562 2.475841 2.855408 2.480183 4.299101 4.932170 1.445162 3.802150 1.383733 5.141333 0.000000 10.444569 8.908120 8.080475 6.551565 5.844208 4.322675 10.926548 11.221590 11.003867 3.821193 2.494639 2.858596 1.447233 3.789402 4.300559 2.462710 4.975342 2.504721 5.160220 0.000000 11.147595 9.604088 8.837180 7.306058 6.663648 5.163900 11.774227 11.865492 11.608300 4.315308 2.868842 2.490128 2.464238 4.919140 3.808335 1.447236 5.162704 3.764968 4.970137 1.382193 0.000000 10.270121 8.911581 8.293728 7.071859 6.699435 5.751782 11.307385 10.913837 10.239961 4.319381 3.791220 2.473889 4.962980 6.541211 1.421203 2.853143 3.770527 6.227300 2.507692 5.139232 4.300244 0.000000 11.641514 10.156479 9.493074 8.062222 7.557628 6.249484 12.522350 12.277749 11.860467 4.975282 3.789468 2.471289 4.296394 6.530354 2.847153 1.421194 5.133652 5.715589 4.292021 3.766043 2.506861 2.448698 0.000000 11.456152 10.042802 9.432627 8.113714 7.695043 6.567127 12.455325 12.063158 11.521293 5.172434 4.288325 2.849348 5.153974 7.121246 2.459177 2.462998 4.925739 6.536993 3.793652 4.925698 3.796715 1.410578 1.411244 0.000000 2.138972 1.105100 2.181957 2.766502 4.217751 5.202662 3.455212 2.637736 2.738937 5.582550 6.787484 7.522326 7.537438 6.146995 7.237634 8.815880 5.218800 7.239417 6.115314 8.828965 9.381202 8.310236 9.691289 9.467384 0.000000 2.139098 1.105025 2.182471 2.752261 4.206839 5.180628 2.728933 2.647994 3.455678 5.928137 7.047370 8.022040 7.471862 5.754934 8.047577 9.224467 5.992658 6.880402 7.077158 8.755696 9.525375 9.247969 10.269554 10.279563 1.790389 0.000000 2.910181 2.195506 1.106623 2.173522 2.792088 4.202579 2.826076 4.290406 3.506599 5.246504 6.556376 7.698589 6.962608 4.823669 7.767330 8.996838 5.380982 6.194677 6.681169 8.382828 9.267567 9.091548 10.143097 10.184138 3.109884 2.549772 0.000000 2.920751 2.193839 1.106557 2.174951 2.796542 4.213087 3.546686 4.288865 2.822809 4.834170 6.256283 7.156215 7.012927 5.268932 6.906001 8.556414 4.486602 6.572821 5.635743 8.438498 9.097917 8.117456 9.536345 9.344051 2.536175 3.108972 1.788514 0.000000 4.232232 2.746623 2.194519 1.107365 2.184826 2.778994 5.099547 5.080103 4.658492 3.056876 4.288885 5.132860 5.079962 3.878176 5.037359 6.452824 2.918434 4.894009 4.024234 6.410516 6.979434 6.280460 7.442959 7.369592 2.532510 3.078505 3.094784 2.532542 0.000000 4.224494 2.748824 2.193688 1.107687 2.178912 2.764858 4.629203 5.082020 5.097790 3.672988 4.716112 5.863908 5.013729 3.253938 6.161432 7.025996 4.159254 4.379195 5.385953 6.340736 7.201092 7.492509 8.204443 8.405897 3.105391 2.518987 2.527621 3.095320 1.776917 0.000000 5.339730 4.209081 2.795203 2.185302 1.107668 2.183450 5.770391 6.627899 5.369602 2.809112 4.213277 5.218949 4.942108 3.367840 5.194666 6.583343 2.790534 4.584240 4.112772 6.367610 7.046410 6.523495 7.655568 7.629854 4.407614 4.744367 3.104502 2.554085 2.544047 3.091631 0.000000 5.337062 4.208751 2.801222 2.179922 1.106951 2.156979 5.368368 6.627362 5.762484 3.457205 4.631852 5.923003 4.858104 2.615924 6.275945 7.128251 4.061042 4.017016 5.440962 6.280280 7.247932 7.682095 8.379762 8.618000 4.753599 4.396046 2.555903 3.124785 3.091657 2.517856 1.774358 0.000000 2.158628 2.807605 2.812658 4.253817 5.013797 6.444889 1.098687 3.445443 2.708361 7.442197 8.770977 9.863588 9.190010 7.019741 9.819366 11.181770 7.418377 8.384568 8.639838 10.599699 11.483444 11.083107 12.284888 12.239751 3.797048 3.154802 2.243316 3.101004 4.972497 4.488908 5.152627 4.703205 0.000000 2.153739 2.726778 3.399772 4.547985 5.632904 6.857971 1.100732 2.734836 3.447986 7.856746 9.053036 10.154688 9.346800 7.260646 10.217032 11.381521 7.971279 8.512506 9.161860 10.675660 11.586642 11.470663 12.500162 12.539657 3.701061 2.455020 3.004366 4.094007 5.191274 4.388457 6.053792 5.386894 1.800038 0.000000 2.151936 3.488643 4.152161 5.589897 6.596326 7.976949 1.100984 2.682948 2.736589 8.877586 10.185610 11.201969 10.644886 8.570770 11.074215 12.514343 8.749927 9.889162 9.874996 12.024826 12.861503 12.266243 13.557418 13.443944 4.269375 3.701504 3.859050 4.423346 6.118067 5.724370 6.742943 6.398010 1.797785 1.802034 0.000000 2.159457 3.464461 4.763911 5.980228 7.318997 8.530453 2.708920 1.100823 2.717808 9.135717 10.368385 11.168877 10.986447 9.280238 10.874383 12.449374 8.802813 10.470672 9.702485 12.288896 12.942345 11.902258 13.331040 13.080877 3.653816 3.657058 5.010912 5.017458 6.099753 6.094423 7.467413 7.463636 3.702386 3.085551 2.435216 0.000000 2.156496 2.707881 4.163914 5.057606 6.513521 7.540540 2.718039 1.100610 3.443934 8.189337 9.297342 10.153801 9.773518 8.131306 10.034016 11.343661 8.069418 9.223760 9.011393 11.009072 11.710731 11.111072 12.285109 12.178985 2.969225 2.383538 4.431882 4.772996 5.199354 4.891542 6.904302 6.670820 3.735387 2.501891 3.025391 1.801073 0.000000 2.156792 2.716259 4.163890 5.070705 6.521657 7.560051 3.443673 1.100581 2.711449 7.947764 9.109176 9.771331 9.832370 8.419476 9.402712 11.023017 7.515470 9.502684 8.280893 11.077448 11.603946 10.349687 11.815007 11.509385 2.381886 2.997217 4.774456 4.415781 4.903359 5.227882 6.674545 6.911386 4.284569 3.736430 3.692251 1.801386 1.800076 0.000000 2.158027 2.810769 2.803115 4.264026 5.017714 6.464757 2.703927 3.445295 1.098636 7.064708 8.485778 9.310422 9.263275 7.457365 8.916015 10.723788 6.566660 8.787378 7.567525 10.684253 11.322532 10.017256 11.627617 11.310893 3.175091 3.794179 3.047347 2.258747 4.532853 4.968090 4.712302 5.145610 2.451978 3.705520 3.061910 3.706235 4.284048 3.732306 0.000000 2.151764 3.488092 4.144522 5.594721 6.597628 7.990331 2.740315 2.679669 1.100931 8.550713 9.929441 10.699041 10.705215 8.939374 10.253611 12.089590 8.016026 10.238277 8.920355 12.096216 12.708289 11.279191 12.941867 12.573999 3.705810 4.269844 4.389972 3.864138 5.751869 6.113643 6.402649 6.738359 3.073932 3.746808 2.520473 2.441220 3.693825 3.008388 1.797824 0.000000 2.153738 2.722704 3.373309 4.549091 5.623263 6.873685 3.447906 2.739925 1.100756 7.204941 8.547330 9.179694 9.454546 7.969876 8.633177 10.565930 6.520259 9.177675 7.303501 10.803955 11.288619 9.590530 11.331591 10.893484 2.463127 3.704311 4.046464 2.966781 4.416320 5.198028 5.375573 6.037886 3.706744 4.280291 3.746092 3.104984 3.736043 2.500096 1.800150 1.802204 0.000000 7.085743 5.781361 4.691838 3.573705 2.712699 2.171281 7.066333 8.146233 7.793804 3.447836 3.930130 5.369035 3.442703 1.097184 6.230349 6.214115 4.696217 2.166559 5.909861 4.668680 5.887923 7.623324 7.609087 8.218312 6.246437 5.581124 4.473725 5.266943 4.257842 3.234151 3.632218 2.348311 6.556060 6.770293 8.135362 9.074348 7.920791 8.408309 7.326724 8.782804 8.017201 0.000000 6.085726 4.846628 3.903057 3.026106 2.661791 2.771616 6.955904 7.086563 5.968660 2.203481 3.474931 3.947918 4.700806 4.176678 3.452774 5.391439 1.095621 4.958503 2.142119 5.957651 6.233416 4.647738 6.199037 5.893825 4.526460 5.437255 4.666045 3.549921 2.473801 3.903355 2.156629 3.706276 6.580688 7.275836 7.895655 7.997979 7.428641 6.790549 5.551881 7.033503 5.563494 4.885761 0.000000 9.235253 7.800643 6.870471 5.498753 4.708402 3.455781 9.366472 10.128893 9.975351 3.952883 3.459773 4.662185 2.177188 2.175183 5.938438 4.932060 5.402581 1.095823 6.211241 2.732864 4.109219 7.135353 6.336237 7.301008 8.054451 7.504968 6.839314 7.420330 5.820343 5.066539 5.505222 4.689294 8.957170 8.990384 10.454361 11.133436 9.813151 10.248383 9.587217 11.009755 10.044710 2.493441 6.038569 0.000000 8.024826 6.833240 6.185470 5.285484 5.046068 4.685188 9.110290 8.777437 7.766974 3.470904 3.951876 3.466696 5.395495 5.914714 2.189230 4.677010 2.156736 6.214004 1.096618 6.225858 5.940848 2.729519 4.920800 4.134017 6.216903 7.406831 7.058099 5.782889 4.453884 6.010375 4.583775 6.097665 8.853884 9.453756 9.990737 9.681348 9.159747 8.229077 7.495745 8.770266 7.097124 6.843240 2.470622 7.291219 0.000000 11.014591 9.490454 8.665812 7.156604 6.438355 4.947308 11.382788 11.785997 11.667732 4.693036 3.477960 3.954379 2.191669 4.128907 5.396407 3.460584 5.946057 2.726784 6.225660 1.095928 2.156191 6.210937 4.659863 5.906503 9.499159 9.243603 8.860944 9.106651 7.134512 6.823334 7.054486 6.723167 11.048746 11.049484 12.483558 12.847613 11.495919 11.713058 11.343295 12.746976 11.541243 4.820974 6.878781 2.495713 7.300354 0.000000 12.194908 10.645169 9.909640 8.371799 7.742916 6.235440 12.817852 12.873817 12.680750 5.411214 3.964713 3.475538 3.461839 5.899752 4.681426 2.192886 6.227636 4.658153 5.939866 2.156440 1.095973 4.927417 2.730649 4.136528 10.410584 10.527887 10.329654 10.188329 8.040420 8.221003 8.136448 8.296414 12.541869 12.597342 13.907482 13.957545 12.685538 12.599303 12.410535 13.779850 12.349986 6.817283 7.306505 4.819551 6.858172 2.495013 0.000000 10.324881 9.059131 8.503967 7.420338 7.134272 6.373086 11.446416 10.932561 10.156043 4.956595 4.673909 3.465577 5.938678 7.309126 2.179097 3.949247 4.116884 7.138103 2.738801 6.210283 5.396347 1.096116 3.441220 2.177590 8.375986 9.493412 9.366438 8.215094 6.557226 7.946391 6.828846 8.158036 11.244131 11.696633 12.351438 11.874799 11.220923 10.297466 9.957012 11.153063 9.426313 8.365747 4.806431 8.092482 2.501803 7.289308 6.006682 0.000000 12.646139 11.144069 10.496599 9.036845 8.521898 7.157424 13.505621 13.253012 12.911051 5.949330 4.672308 3.462856 4.932406 7.293102 3.943124 2.177018 6.204088 6.334495 5.387990 4.108650 2.732495 3.440404 1.095980 2.177157 10.689603 11.202948 11.119052 10.580329 8.444403 9.109453 8.667775 9.298216 13.276851 13.439056 14.550926 14.317044 13.215264 12.792874 12.688490 13.994653 12.389037 8.344002 7.277678 6.812236 6.000234 4.819759 2.497276 4.344296 0.000000 12.343302 10.960801 10.400447 9.119061 8.738052 7.645816 13.396321 12.899810 12.355389 6.240881 5.383247 3.944271 6.221274 8.216154 3.448965 3.451205 5.898059 7.614528 4.678229 5.895384 4.677752 2.173836 2.173569 1.094924 10.328544 11.220180 11.186359 10.272468 8.330299 9.430407 8.628240 9.677526 13.203775 13.505220 14.364094 13.902843 13.040910 12.289805 12.171176 13.387732 11.672287 9.313205 6.813748 8.351431 4.834242 6.825705 4.832262 2.505048 2.502894 0.000000 C23H26N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:7,8,9,4,3,24,5,23,22,14,18,21,20,19,17,2,6,16,15,13,10,12,11,1/E:(1,2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4/rA:50N4CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s6;s10;s11;s11;s6;s12;s12;s10;s13s14;s15s17;s13;s16s20;s15;s16;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5081874 0.0922511 0.0823566 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= 19306 NPrTT= 97602 LenC2= 15532 LenP2D= 47933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 277 277 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.966286081195 -945.093512096018 -0.127226014823 -945.290880850763 -0.197368754744 -945.303163599523 -0.012282748760 -945.309062072921 -0.005898473398 -945.312142711778 -0.003080638857 -945.312253300715 -0.000110588937 -945.312263702433 -0.000010401719 -945.312023696785 0.000240005648 -945.312024013015 -0.000000316229 -945.312023973849 0.000000039166 -945.312024420792 -0.000000446943 -945.312024435184 -0.000000014392 -945.312024436423 -0.000000001239 -945.312024436870 -0.000000000447 -945.312024436871 -0.000000000001 -945.312024436870 0.000000000001 -945.312024437 17 9.402561251756e+02 -5.924226596023e+03 2.163708774917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591493. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.11D+03 2.40D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.37D+02 3.54D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.94D+00 1.16D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.07D-04 1.60D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.86D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.36D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 5.68D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.104 43.004 298.805 -41.717 9.223 149.552 718.669 164.683 722.537 -127.978 23.320 263.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5787.900S Sat Jul 8 06:36:44 2017 -14.28945 -10.10653 -10.10534 -10.10403 -10.10399 -10.04474 -10.01476 -9.99615 -9.98837 -9.98747 -9.98307 -9.98148 -9.98070 -9.97995 -9.97859 -9.97765 -9.97668 -9.97520 -9.97172 -9.96848 -9.96810 -9.96767 -9.96754 -9.96711 -1.08818 -0.87917 -0.87378 -0.84301 -0.83985 -0.83954 -0.82194 -0.80943 -0.78754 -0.76706 -0.74620 -0.73944 -0.72632 -0.71274 -0.69167 -0.65730 -0.63531 -0.63180 -0.63140 -0.62872 -0.61946 -0.61684 -0.60505 -0.57555 -0.55614 -0.55221 -0.53962 -0.53337 -0.52681 -0.52445 -0.52177 -0.51897 -0.51840 -0.51678 -0.50702 -0.49811 -0.49457 -0.48054 -0.46627 -0.46133 -0.45586 -0.44793 -0.44009 -0.43520 -0.43186 -0.42379 -0.41897 -0.41485 -0.40510 -0.40177 -0.38770 -0.38392 -0.38132 -0.36890 -0.35227 -0.34391 -0.32870 -0.31038 -0.29432 -0.27573 -0.24412 -0.15109 -0.14059 -0.11959 -0.10471 -0.09083 -0.08755 -0.08681 -0.08449 -0.07917 -0.05477 -0.05303 -0.04866 -0.03710 -0.02530 -0.01391 -0.01174 -0.01169 -0.00474 -0.00200 0.01149 0.02046 0.02430 0.02601 0.03412 0.04005 0.04668 0.04689 0.05253 0.05634 0.05745 0.06241 0.06585 0.07133 0.07468 0.07867 0.08249 0.09013 0.09331 0.10279 0.10549 0.10974 0.11444 0.11543 0.12333 0.12587 0.12786 0.14250 0.14390 0.15043 0.15299 0.15679 0.16127 0.16699 0.16777 0.17109 0.17857 0.18046 0.18859 0.19062 0.19659 0.20090 0.20346 0.20741 0.20991 0.21853 0.22647 0.22860 0.24117 0.24720 0.25248 0.25651 0.26158 0.26511 0.27143 0.27423 0.27806 0.27946 0.28703 0.29329 0.29447 0.29990 0.30012 0.30362 0.31000 0.31413 0.32175 0.32556 0.32732 0.33316 0.33903 0.34382 0.34744 0.35277 0.35525 0.35839 0.36487 0.37709 0.38264 0.38881 0.39628 0.40613 0.41117 0.42605 0.43664 0.45391 0.45962 0.47220 0.47870 0.48366 0.49009 0.49981 0.51015 0.52121 0.53933 0.55057 0.56504 0.56800 0.58042 0.59830 0.59958 0.60885 0.61454 0.63148 0.63375 0.64240 0.66046 0.66454 0.67275 0.69540 0.70224 0.75006 0.75273 0.76250 0.76533 0.78900 0.80762 0.81674 0.84454 0.84751 0.86634 0.87259 0.87958 0.88854 0.89148 0.90149 0.90731 0.90890 0.91332 0.92951 0.93721 0.94294 0.94882 0.95689 0.96591 0.96794 0.97740 0.98101 0.98832 1.04165 1.04810 1.06189 1.06870 1.07357 1.08580 1.09356 1.10126 1.11896 1.13135 1.14437 1.15213 1.15582 1.16794 1.18039 1.21324 1.22542 1.24309 1.27382 1.33874 1.35371 1.37427 1.38815 1.41332 1.43231 22.20778 22.32252 22.39912 22.40823 22.41097 22.42315 22.45342 22.45727 22.47527 22.53306 22.53939 22.55147 22.56156 22.57521 22.59331 22.63179 22.63935 22.67009 22.69982 22.71603 22.72030 22.72708 22.76614 31.28577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.109830 -0.357297 -0.397213 -0.393000 -0.615744 0.401650 -0.554497 -0.544475 -0.555824 0.297795 0.004097 -0.024851 0.468673 -0.479567 0.482585 0.470038 -0.455916 -0.499023 -0.515909 -0.478866 -0.479636 -0.464465 -0.454966 -0.239213 0.269974 0.269804 0.228907 0.229243 0.238359 0.228988 0.221822 0.229924 0.274611 0.270083 0.261910 0.264945 0.269618 0.269583 0.275646 0.261812 0.270106 0.232364 0.217114 0.247507 0.236828 0.245861 0.246286 0.247022 0.250154 0.236984 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C C C C C C C C C C C C -0.109830 0.182482 0.060937 0.074348 -0.163998 0.401650 0.252106 0.259670 0.251741 0.297795 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4617 18.5097 29.6600 59.7268 83.5163 89.3246 106.0957 125.5475 130.7662 189.2919 190.8150 219.5701 239.7505 248.7097 262.2021 263.5385 272.6794 291.4751 338.2626 356.0877 367.0080 400.9304 408.5161 428.2022 429.1052 447.7341 465.2990 489.8759 497.6834 507.8532 512.0373 522.3876 537.6595 554.9344 578.3752 625.3812 687.0068 695.8334 708.3907 726.8544 738.8492 745.3400 766.5047 772.6393 785.1656 809.6195 813.7895 837.4597 856.6167 859.7009 874.1993 879.0903 903.6271 920.7427 938.8911 942.5956 961.3271 969.1682 971.5088 986.9505 996.1278 1010.1813 1033.7738 1042.1217 1044.2132 1063.9191 1069.6078 1089.7966 1110.3788 1116.1366 1121.2529 1155.8023 1160.3243 1172.7433 1184.2149 1196.4421 1213.9092 1226.9681 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