Gaussian 09 GINC-KIMIK2026 CBGUSER 000143477 EM64L-G09RevD.01 19-Jul-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 398.3490999999997 0 1 AuxInfo=1/0/N:31,32,33,25,26,27,28,29,30,17,18,19,20,21,22,15,16,11,12,23,24,10,13,14,4,5,6,7,8,2,3,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:54NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s11s15;s12s16;s13;s13;s14;s14;s1;s1;s19;s20;s21;s22;s23;s24;s25s26;s27s28;s29s30;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27826.inp" -scrdir="/scratch/" chk=000143477.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 000143477 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 14 12 12 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 9 23 24 3 4 7 5 8 6 11 6 12 10 9 13 9 14 15 16 17 34 18 35 19 20 21 22 17 36 18 37 38 39 25 40 26 41 27 42 28 43 29 44 30 45 31 46 31 47 32 48 32 49 33 50 33 51 52 53 54 1.4033 1.3873 1.3872 1.4799 1.3473 1.4406 1.4361 1.3397 1.461 1.4425 1.4507 1.3404 1.4405 1.3652 1.4634 1.496 1.4635 1.3503 1.4595 1.3554 1.0826 1.4784 1.0837 1.3994 1.3993 1.3991 1.3989 1.4812 1.0854 1.3567 1.0841 1.0856 1.0856 1.3949 1.0876 1.3949 1.0876 1.3948 1.0875 1.3949 1.0876 1.391 1.0843 1.391 1.0842 1.3948 1.0861 1.3948 1.0861 1.3949 1.086 1.3949 1.0861 1.3905 1.0853 1.3906 1.0853 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 9 9 23 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 9 3 3 9 1 1 7 6 6 15 4 4 17 5 5 18 7 7 19 8 8 21 10 10 17 10 10 18 11 11 15 12 12 16 13 13 25 13 13 26 14 14 27 14 14 28 1 1 29 1 1 30 19 19 31 20 20 31 21 21 32 22 22 32 23 23 33 24 24 33 25 25 26 27 27 28 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 23 24 24 4 7 7 5 8 8 6 11 11 6 12 12 5 10 10 9 13 13 9 14 14 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120.3329 119.4713 120.1971 120.3315 119.9954 120.0032 120.0014 119.9864 120.005 120.0086 119.9337 120.0309 120.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 23 23 24 24 9 9 24 24 9 9 23 23 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 12 12 3 3 6 6 4 4 5 5 2 2 13 13 2 2 9 9 3 3 14 14 3 3 9 9 6 6 16 16 6 6 15 15 4 4 34 34 5 5 35 35 7 7 20 20 7 7 19 19 8 8 22 22 8 8 21 21 10 10 36 36 10 10 37 37 13 13 40 40 13 13 41 41 14 14 42 42 14 14 43 43 1 1 44 44 1 1 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 50 24 24 51 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 9 9 9 9 23 23 23 23 24 24 24 24 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 7 8 7 8 29 44 29 44 30 45 30 45 5 8 5 8 6 11 6 11 9 13 9 13 6 12 6 12 9 14 9 14 5 10 5 10 17 34 17 34 4 10 4 10 18 35 18 35 15 16 15 16 1 8 1 8 19 20 19 20 1 7 1 7 21 22 21 22 17 36 17 36 18 37 18 37 15 38 15 38 16 39 16 39 25 40 25 40 26 41 26 41 27 42 27 42 28 43 28 43 11 38 11 38 12 39 12 39 31 46 31 46 31 47 31 47 32 48 32 48 32 49 32 49 33 50 33 50 33 51 33 51 26 52 26 52 25 52 25 52 28 53 28 53 27 53 27 53 30 54 30 54 29 54 29 54 -88.3353 90.0017 91.7051 -89.958 -179.952 -0.0669 0.0088 179.8938 179.9516 -0.0172 -0.0092 -179.978 -1.3075 179.4908 178.9534 -0.2482 0.8393 -179.2989 -179.5494 0.3124 0.1467 176.3022 -179.4656 -3.3101 1.1301 -178.633 179.8507 0.0876 0.2349 176.7186 -178.5011 -2.0175 -0.1177 179.0428 179.9895 -0.8501 -179.3821 0.589 0.4682 -179.5606 -0.6522 -179.8163 179.1719 0.0077 179.9567 -0.1302 0.2189 -179.868 0.6117 -179.3024 179.6755 -0.2386 178.5337 -0.0033 2.445 -176.0921 89.9974 -90.1009 -94.722 85.1797 -178.685 -0.1545 5.0174 -176.4521 90.0036 -90.1023 -94.2692 85.6249 -0.0262 -179.9633 179.8748 -0.0623 0.2357 -179.8212 -179.6651 0.2779 0.0734 179.9686 -179.8974 -0.0022 -0.2219 179.7941 179.8613 -0.1227 179.8924 -0.0507 -0.0102 -179.9533 -179.8943 0.1178 0.0084 -179.9795 179.8941 -0.0296 -0.0008 -179.9246 -179.8951 0.0407 -0.0001 179.9358 -0.3197 179.7815 179.6202 -0.2786 -0.0223 179.9612 -179.9643 0.0192 0.0091 -179.979 179.9531 -0.035 -0.0056 -179.9973 179.9825 -0.0092 -0.0021 -179.9797 179.9228 -0.0547 0.0038 179.9765 -179.933 0.0396 -0.0044 179.9758 -179.8822 0.0979 0.0052 -179.9873 179.972 -0.0204 -0.0063 -179.9925 179.9818 -0.0044 0.0045 179.9907 179.9962 -0.0176 0.0059 -179.9928 179.9835 -0.0152 -0.0067 179.9919 -179.9794 0.0193 0.0002 179.9934 -179.98 0.0133 -0.0005 -179.9938 179.9919 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 28920 NPrTT= 150087 LenC2= 24238 LenP2D= 74080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 6.63D-05 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.01038 0.01303 0.01408 0.01488 0.01523 0.01612 0.01662 0.01702 0.01805 0.01824 0.01854 0.01863 0.01878 0.01921 0.01940 0.01966 0.01981 0.01998 0.02015 0.02021 0.02052 0.02094 0.02102 0.02125 0.02130 0.02142 0.02145 0.02147 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02168 0.02206 0.02211 0.02212 0.02214 0.02238 0.02319 0.02355 0.02405 0.02452 0.03108 0.03238 0.03628 0.14174 0.15837 0.15950 0.15965 0.15993 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16014 0.16027 0.16053 0.16077 0.21489 0.21956 0.21986 0.22001 0.22002 0.22015 0.22054 0.22166 0.22764 0.23421 0.23502 0.23623 0.23840 0.24558 0.24649 0.24876 0.24887 0.25017 0.25065 0.25251 0.25329 0.26164 0.26673 0.30295 0.31122 0.33182 0.33632 0.34077 0.35091 0.35100 0.35105 0.35124 0.35252 0.35264 0.35268 0.35271 0.35275 0.35279 0.35284 0.35320 0.35327 0.35340 0.35359 0.35362 0.35396 0.35443 0.35508 0.35575 0.35695 0.35805 0.36036 0.36485 0.36765 0.37027 0.38219 0.38513 0.38697 0.41355 0.42046 0.42056 0.42177 0.42312 0.42648 0.44501 0.44644 0.45983 0.46014 0.46111 0.46256 0.46471 0.46486 0.46522 0.47060 0.47215 0.47218 0.47598 0.49866 0.50738 0.51668 0.51946 0.53090 0.54408 0.55499 0.56572 RFO step: Lambda=-5.39713795D-08. 1 2 0.00089546 0.00000046 0.00000019 0.00000009 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 R54 R55 R56 R57 R58 R59 R60 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 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.68017 2.64455 2.64445 2.76426 2.77912 2.67085 2.77849 2.67010 2.72947 2.65113 2.72930 2.65108 2.68012 2.75911 2.79857 2.75854 2.79907 2.71970 2.71980 2.71379 2.06805 2.71376 2.06819 2.69369 2.69173 2.69357 2.69162 2.65365 2.07219 2.65367 2.07220 2.07212 2.07213 2.66711 2.07180 2.66735 2.07128 2.66728 2.07179 2.66761 2.07134 2.63752 2.05758 2.63773 2.05756 2.67420 2.07161 2.67420 2.07157 2.67413 2.07164 2.67424 2.07152 2.67831 2.06634 2.67855 2.06633 2.07057 2.07060 2.06538 2.10923 2.11029 2.06367 1.89288 1.90996 2.47994 1.89354 1.91027 2.47895 1.84049 2.38424 2.05843 1.84041 2.38391 2.05885 1.95599 2.16367 2.16353 1.83517 2.20755 2.23219 1.83543 2.20608 2.23327 2.17514 2.17408 1.93394 2.03600 2.03584 2.21134 2.07641 2.12215 2.08457 2.07612 2.12209 2.08491 2.12502 2.10087 2.05717 2.12442 2.10086 2.05773 2.09216 2.09232 2.09871 2.09234 2.09240 2.09844 2.13962 2.06490 2.07866 2.13961 2.06503 2.07854 2.11269 2.08127 2.08878 2.11372 2.07481 2.09446 2.11242 2.08137 2.08893 2.11339 2.07440 2.09524 2.11798 2.01860 2.14621 2.11782 2.01823 2.14676 2.10114 2.08797 2.09399 2.10044 2.08801 2.09472 2.10096 2.08823 2.09392 2.10026 2.08811 2.09480 2.10640 2.06024 2.11622 2.10643 2.06040 2.11602 2.08118 2.10082 2.10117 2.08157 2.10063 2.10097 2.05331 2.11501 2.11486 -0.64803 2.48581 2.49450 -0.65484 3.12521 -0.04585 -0.01729 3.09484 3.12337 -0.04723 -0.01731 3.09527 0.05327 -3.11276 -3.11195 0.00520 -0.04272 3.10632 3.13514 0.00099 -0.00346 -3.01544 3.10166 0.08968 -0.04152 3.10534 3.13753 0.00121 -0.00453 -3.01562 3.09939 0.08829 0.01703 -3.12424 -3.13035 0.01157 3.13100 -0.02195 -0.00247 3.12777 0.01497 -3.12695 -3.13072 0.01054 3.13419 -0.01854 -0.00165 3.12881 -0.01057 3.13098 3.13139 -0.01024 3.13543 0.00066 -0.13824 3.01018 2.23600 -0.88824 -0.74683 2.41211 -3.13234 0.00243 -0.12397 3.01080 2.21595 -0.90513 -0.76568 2.39643 0.00068 -3.13997 -3.14087 0.00167 0.00124 -3.13957 -3.14040 0.00198 -0.00707 3.13664 -3.13755 0.00615 -0.00704 3.13612 -3.13775 0.00542 -3.13187 -0.02260 -0.00721 3.10206 3.12850 -0.03402 0.00360 3.12426 -3.12903 -0.02019 -0.00747 3.10137 3.12684 -0.03336 0.00500 3.12798 0.00803 -3.13570 -3.13452 0.00495 0.00728 -3.13589 -3.13510 0.00491 0.00434 3.13183 -3.10479 0.02270 0.00291 3.13848 -3.11752 0.01805 0.00365 3.13163 -3.10505 0.02293 0.00131 3.13816 -3.12144 0.01540 0.03472 -3.13407 -3.07521 0.03918 0.03466 -3.13426 -3.07575 0.03852 0.00231 3.13786 -3.12514 0.01042 -0.00589 -3.14145 -3.14144 0.00619 0.00282 3.13828 -3.12512 0.01034 -0.00527 -3.14073 3.14108 0.00562 -0.01708 3.12477 -3.13059 0.01126 -0.01695 3.12438 -3.13033 0.01100 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00003 0.00005 0.00014 -0.00004 0.00004 0.00011 0.00014 -0.00003 0.00000 -0.00013 -0.00011 0.00007 0.00010 0.00003 -0.00002 -0.00001 -0.00006 0.00072 -0.00028 0.00167 0.00068 0.00019 0.00021 -0.00095 -0.00093 -0.00062 0.00037 -0.00055 0.00045 -0.00071 -0.00057 -0.00079 -0.00066 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 -0.00007 -0.00011 -0.00009 -0.00011 0.00004 -0.00013 0.00002 0.00005 0.00018 0.00007 0.00020 0.00014 0.00005 0.00001 -0.00008 -0.00006 -0.00026 0.00007 -0.00013 0.00006 0.00006 0.00006 0.00006 0.00003 0.00001 0.00003 0.00001 0.00011 0.00011 -0.00005 -0.00005 0.00002 0.00005 -0.00011 -0.00008 -0.00006 -0.00010 0.00004 -0.00001 -0.00010 -0.00010 0.00010 0.00010 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00008 -0.00004 0.00002 0.00002 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00008 -0.00006 -0.00008 -0.00006 0.00013 0.00011 0.00008 0.00005 2.68031 2.64453 2.64447 2.76427 2.77919 2.67076 2.77856 2.67016 2.72946 2.65112 2.72928 2.65114 2.68011 2.75915 2.79856 2.75857 2.79907 2.71977 2.71979 2.71386 2.06808 2.71376 2.06820 2.69366 2.69177 2.69353 2.69165 2.65368 2.07219 2.65370 2.07221 2.07212 2.07213 2.66713 2.07182 2.66733 2.07131 2.66728 2.07179 2.66759 2.07135 2.63753 2.05756 2.63773 2.05754 2.67420 2.07161 2.67422 2.07157 2.67412 2.07165 2.67426 2.07152 2.67832 2.06635 2.67857 2.06634 2.07057 2.07061 2.06539 2.10926 2.11023 2.06370 1.89288 1.90998 2.47994 1.89350 1.91026 2.47897 1.84048 2.38423 2.05845 1.84043 2.38389 2.05885 1.95599 2.16365 2.16354 1.83519 2.20758 2.23226 1.83540 2.20616 2.23323 2.17514 2.17410 1.93393 2.03603 2.03585 2.21130 2.07643 2.12214 2.08457 2.07612 2.12210 2.08492 2.12512 2.10080 2.05715 2.12443 2.10084 2.05774 2.09213 2.09232 2.09873 2.09235 2.09237 2.09846 2.13960 2.06487 2.07872 2.13960 2.06506 2.07853 2.11271 2.08126 2.08877 2.11373 2.07479 2.09447 2.11243 2.08134 2.08895 2.11338 2.07439 2.09526 2.11798 2.01862 2.14619 2.11779 2.01817 2.14684 2.10114 2.08794 2.09402 2.10045 2.08798 2.09474 2.10096 2.08823 2.09392 2.10026 2.08810 2.09482 2.10639 2.06023 2.11623 2.10645 2.06039 2.11601 2.08117 2.10083 2.10117 2.08158 2.10061 2.10098 2.05331 2.11500 2.11487 -0.64881 2.48616 2.49359 -0.65462 3.12523 -0.04585 -0.01716 3.09495 3.12340 -0.04724 -0.01740 3.09515 0.05345 -3.11303 -3.11135 0.00536 -0.04282 3.10612 3.13438 0.00015 -0.00338 -3.01630 3.10238 0.08946 -0.04170 3.10535 3.13803 0.00190 -0.00484 -3.01601 3.09839 0.08722 0.01702 -3.12427 -3.13029 0.01160 3.13105 -0.02181 -0.00252 3.12780 0.01509 -3.12680 -3.13075 0.01054 3.13406 -0.01864 -0.00158 3.12891 -0.01055 3.13096 3.13138 -0.01030 3.13615 0.00038 -0.13657 3.01086 2.23619 -0.88803 -0.74779 2.41118 -3.13296 0.00281 -0.12452 3.01125 2.21524 -0.90570 -0.76647 2.39578 0.00061 -3.14004 -3.14088 0.00166 0.00128 -3.13953 -3.14041 0.00196 -0.00707 3.13664 -3.13763 0.00608 -0.00713 3.13606 -3.13786 0.00533 -3.13198 -0.02256 -0.00734 3.10208 3.12855 -0.03384 0.00367 3.12446 -3.12889 -0.02014 -0.00746 3.10129 3.12678 -0.03363 0.00507 3.12784 0.00809 -3.13564 -3.13446 0.00500 0.00731 -3.13589 -3.13507 0.00492 0.00445 3.13195 -3.10484 0.02266 0.00294 3.13853 -3.11762 0.01797 0.00360 3.13153 -3.10501 0.02292 0.00121 3.13806 -3.12135 0.01551 0.03468 -3.13412 -3.07524 0.03915 0.03462 -3.13426 -3.07575 0.03857 0.00229 3.13782 -3.12515 0.01037 -0.00595 -3.14147 -3.14152 0.00615 0.00284 3.13830 -3.12505 0.01042 -0.00521 -3.14068 3.14114 0.00567 -0.01717 3.12471 -3.13067 0.01120 -0.01682 3.12449 -3.13026 0.01105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.003791 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341690e-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 R54 R55 R56 R57 R58 R59 R60 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 9 23 24 3 4 7 5 8 6 11 6 12 10 9 13 9 14 15 16 17 34 18 35 19 20 21 22 17 36 18 37 38 39 25 40 26 41 27 42 28 43 29 44 30 45 31 46 31 47 32 48 32 49 33 50 33 51 52 53 54 1.4183 1.3994 1.3994 1.4628 1.4706 1.4134 1.4703 1.413 1.4444 1.4029 1.4443 1.4029 1.4183 1.4601 1.4809 1.4598 1.4812 1.4392 1.4393 1.4361 1.0944 1.4361 1.0944 1.4254 1.4244 1.4254 1.4243 1.4042 1.0966 1.4043 1.0966 1.0965 1.0965 1.4114 1.0963 1.4115 1.0961 1.4115 1.0963 1.4116 1.0961 1.3957 1.0888 1.3958 1.0888 1.4151 1.0962 1.4151 1.0962 1.4151 1.0963 1.4151 1.0962 1.4173 1.0935 1.4174 1.0935 1.0957 1.0957 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 9 9 23 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 9 3 3 9 1 1 7 6 6 15 4 4 17 5 5 18 7 7 19 8 8 21 10 10 17 10 10 18 11 11 15 12 12 16 13 13 25 13 13 26 14 14 27 14 14 28 1 1 29 1 1 30 19 19 31 20 20 31 21 21 32 22 22 32 23 23 33 24 24 33 25 25 26 27 27 28 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 23 24 24 4 7 7 5 8 8 6 11 11 6 12 12 5 10 10 9 13 13 9 14 14 7 8 8 15 16 16 17 34 34 18 35 35 19 20 20 21 22 22 17 36 36 18 37 37 15 38 38 16 39 39 25 40 40 26 41 41 27 42 42 28 43 43 29 44 44 30 45 45 31 46 46 31 47 47 32 48 48 32 49 49 33 50 50 33 51 51 26 52 52 28 53 53 30 54 54 120.8499 120.9105 118.2396 108.4539 109.4325 142.0904 108.4916 109.4501 142.0334 105.4524 136.6068 117.9396 105.4479 136.5882 117.9633 112.0697 123.9689 123.9614 105.1475 126.4831 127.8953 105.1624 126.3991 127.957 124.6265 124.5656 110.8067 116.6544 116.6452 126.7003 118.9695 121.5902 119.4371 118.9532 121.587 119.4568 121.7547 120.3711 117.867 121.7202 120.3705 117.8992 119.8717 119.8809 120.2473 119.8824 119.8858 120.2318 122.5915 118.3102 119.0982 122.5907 118.3175 119.0917 121.048 119.2481 119.6781 121.1075 118.8779 120.0037 121.033 119.2534 119.6871 121.0886 118.8546 120.0483 121.3512 115.6572 122.9688 121.3419 115.6358 123.0001 120.3865 119.6316 119.9769 120.3464 119.6339 120.0188 120.3762 119.6466 119.9726 120.3361 119.64 120.0233 120.6878 118.0429 121.2506 120.6898 118.052 121.2392 119.2429 120.3679 120.3882 119.2653 120.3573 120.3765 117.6462 121.181 121.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 23 23 24 24 9 9 24 24 9 9 23 23 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 12 12 3 3 6 6 4 4 5 5 2 2 13 13 2 2 9 9 3 3 14 14 3 3 9 9 6 6 16 16 6 6 15 15 4 4 34 34 5 5 35 35 7 7 20 20 7 7 19 19 8 8 22 22 8 8 21 21 10 10 36 36 10 10 37 37 13 13 40 40 13 13 41 41 14 14 42 42 14 14 43 43 1 1 44 44 1 1 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 50 24 24 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 9 9 9 9 23 23 23 23 24 24 24 24 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 7 8 7 8 29 44 29 44 30 45 30 45 5 8 5 8 6 11 6 11 9 13 9 13 6 12 6 12 9 14 9 14 5 10 5 10 17 34 17 34 4 10 4 10 18 35 18 35 15 16 15 16 1 8 1 8 19 20 19 20 1 7 1 7 21 22 21 22 17 36 17 36 18 37 18 37 15 38 15 38 16 39 16 39 25 40 25 40 26 41 26 41 27 42 27 42 28 43 28 43 11 38 11 38 12 39 12 39 31 46 31 46 31 47 31 47 32 48 32 48 32 49 32 49 33 50 33 50 33 51 33 51 26 52 26 52 25 52 25 52 28 53 28 53 27 53 27 53 30 54 30 54 29 54 29 -37.1295 142.4266 142.9241 -37.5198 179.0616 -2.6267 -0.9905 177.3211 178.9561 -2.7061 -0.9917 177.3461 3.052 -178.3482 -178.3016 0.2982 -2.4474 177.979 179.6305 0.0569 -0.198 -172.7719 177.7118 5.138 -2.3791 177.923 179.7673 0.0695 -0.2593 -172.7826 177.5818 5.0586 0.9756 -179.0056 -179.356 0.6628 179.3931 -1.2575 -0.1416 179.2078 0.858 -179.1609 -179.3771 0.6041 179.5757 -1.062 -0.0946 179.2677 -0.6057 179.392 179.4154 -0.587 179.6468 0.0378 -7.9204 172.4706 128.1133 -50.8925 -42.7903 138.2039 -179.4698 0.1395 -7.1032 172.506 126.9644 -51.8601 -43.8701 137.3055 0.039 -179.9067 -179.9584 0.0958 0.0708 -179.8842 -179.9318 0.1132 -0.4049 179.7163 -179.7685 0.3526 -0.4035 179.6866 -179.7796 0.3105 -179.4429 -1.295 -0.4132 177.7347 179.2498 -1.9493 0.2061 179.007 -179.2805 -1.1569 -0.4281 177.6954 179.155 -1.9116 0.2865 179.2199 0.4599 -179.6621 -179.5945 0.2834 0.4173 -179.6734 -179.6279 0.2813 0.2489 179.4409 -177.8911 1.3009 0.167 179.8218 -178.6205 1.0343 0.2093 179.4294 -177.9062 1.3139 0.0752 179.8033 -178.8456 0.8825 1.9893 -179.5692 -176.1966 2.2449 1.9858 -179.58 -176.2273 2.2068 0.1321 179.7862 -179.0571 0.597 -0.3377 -179.9917 -179.9912 0.3547 0.1615 179.8102 -179.056 0.5927 -0.3022 -179.9508 179.9708 0.3221 -0.9788 179.0364 -179.3698 0.6454 -0.971 179.0139 -179.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.3490999999997 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-0.39452 -0.00504 -0.59237 -0.03281 0.08876 -0.00569 0.00237 -0.00634 -0.10527 0.03507 -0.04314 0.00078 0.00491 0.00606 0.00235 0.00030 0.00809 0.00053 0.00607 -0.00692 -0.00585 -0.00790 0.00133 0.06106 0.00758 -0.00530 -0.00015 -0.00141 0.01669 0.00002 -0.00164 0.00452 0.00480 -0.00392 -0.00154 0.05207 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 9.5981 -1.0187 -0.0557 9.6522 -161.2432 -178.5251 -176.3104 -0.0736 -0.3669 -0.1740 10.7830 -6.4988 -4.2842 -0.0736 -0.3669 -0.1740 131.4760 0.2685 0.0861 6.6057 -17.0402 -1.3708 64.9778 -6.9463 1.8531 -4.2538 -8366.1202 -7646.7619 -849.3346 -129.5739 -5.0127 95.2819 12.4900 -1.7651 -3.5641 -2997.9986 -1748.5456 -1438.6660 -10.5359 2.3913 11.3883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.3490999999997 AuxInfo=1/0/N:31,32,33,25,26,27,28,29,30,17,18,19,20,21,22,15,16,11,12,23,24,10,13,14,4,5,6,7,8,2,3,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:54NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s11s15;s12s16;s13;s13;s14;s14;s1;s1;s19;s20;s21;s22;s23;s24;s25s26;s27s28;s29s30;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1526005 0.1308230 0.0732874 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= 355 355 355 355 355 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 28920 NPrTT= 150087 LenC2= 24078 LenP2D= 73441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 8.63D-05 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 353 354 355 355 355 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1284.41808559423 -1284.48838746072 -0.070301866490 -1283.19120151304 1.297185947683 -1284.79223865391 -1.601037140872 -1284.33693181102 0.455306842889 -1284.79773713099 -0.460805319968 -1284.88797963047 -0.090242499485 -1284.89315433170 -0.005174701228 -1284.89746706202 -0.004312730317 -1284.50566564474 0.391801417280 -1284.90239713051 -0.396731485777 -1284.45593888111 0.446458249400 -1284.43842924914 0.017509631969 -1284.43844840393 -0.000019154785 -1283.68788856577 0.750559838164 -1284.55007966896 -0.862191103196 -1284.28008347250 0.269996196462 -1284.85079200910 -0.570708536598 -1284.86212553514 -0.011333526038 -1284.89139862843 -0.029273093289 -1284.62843181415 0.262966814280 -1284.89009255533 -0.261660741187 -1284.43435548965 0.455737065684 -1284.89067896678 -0.456323477136 -1284.43172757484 0.458951391945 -1284.89773616026 -0.466008585419 -1284.45048889938 0.447247260876 -1284.89785490940 -0.447366010017 -1284.45795359079 0.439901318606 -1284.90312743060 -0.445173839811 -1284.45176966866 0.451357761941 -1284.90447163086 -0.452701962195 -1284.45746456654 0.447007064319 -1284.90231188789 -0.444847321349 -1284.48999636263 0.412315525256 -1284.90436209441 -0.414365731782 -1284.45791522970 0.446446864710 -1284.89661785832 -0.438702628616 -1284.90445121029 -0.007833351975 -1284.46380706083 0.440644149460 -1284.90356540585 -0.439758345014 -1284.45155322598 0.452012179864 -1284.89905954707 -0.447506321089 -1284.45106161012 0.447997936954 -1284.90243723905 -0.451375628930 -1284.44857394637 0.453863292676 -1284.89988245802 -0.451308511649 -1284.45005911966 0.449823338362 -1284.90556235082 -0.455503231158 -1284.45920196236 0.446360388453 -1284.90340643810 -0.444204475737 -1284.44715519414 0.456251243956 -1284.90486534469 -0.457710150545 -1284.46126539838 0.443599946309 -1284.90252269322 -0.441257294839 -1284.47363244285 0.428890250370 -1284.90441829324 -0.430785850393 -1284.46093199533 0.443486297913 -1284.90298602795 -0.442054032623 -1284.44722460290 0.455761425051 -1284.90492224668 -0.457697643777 -1284.46581196070 0.439110285974 -1284.90114179034 -0.435329829637 -1284.89943864236 0.001703147984 -1284.51475372840 0.384684913961 -1284.90269762562 -0.387943897224 -1284.55640503511 0.346292590509 -1284.90414096394 -0.347735928826 -1284.47943430972 0.424706654215 -1284.90583586331 -0.426401553588 -1284.90659370305 -0.000757839738 -1284.90650299641 0.000090706641 -1284.59184837067 0.314654625743 -1284.89910775421 -0.307259383541 -1284.90646879398 -0.007361039777 -1284.90701998353 -0.000551189543 -1284.90687688163 0.000143101901 -1284.90642779718 0.000449084449 -1284.90702305600 -0.000595258820 -1284.90672393860 0.000299117401 -1284.90704095156 -0.000317012966 -1284.90701722342 0.000023728143 -1284.90704594546 -0.000028722046 -1284.90704747621 -0.000001530741 -1284.90704817437 -0.000000698161 -1284.90704822126 -0.000000046888 -1284.90704822163 -0.000000000378 -1284.90704822157 0.000000000064 -1284.90704822157 0.000000000000 -1284.90704822158 -0.000000000015 -1284.90704822 90 1.280199821691e+03 -9.046618943401e+03 3.450929309627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 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. 3.77619338e+00 -4.00769607e-01 -2.19251569e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034582846 -0.007264408 -0.005376990 0.072256600 -0.035232293 -0.002037190 -0.007518122 0.044783352 0.000729893 -0.087003173 0.036751708 0.001375366 0.006618960 0.050456451 -0.001291594 -0.020645056 0.010586642 0.001467176 -0.042246933 0.021627802 -0.009264630 0.057160736 -0.011581231 0.011630361 -0.014602991 -0.054191960 0.002141817 0.039673264 -0.061485429 -0.001158938 0.047947470 -0.031234736 -0.000420421 -0.047287437 -0.035504780 -0.000965630 -0.003008418 -0.009629947 0.002094310 0.008336701 0.011165387 -0.002751195 0.000395081 0.091871883 0.001604122 -0.001215923 0.033434440 0.000487912 -0.074542663 -0.022695517 -0.000550379 0.033693460 -0.030303317 -0.000460124 0.000554566 0.000990826 0.010838497 0.001860848 0.000419372 -0.010940177 0.000584939 -0.001881135 -0.010730886 0.001898280 -0.001255414 0.011390618 -0.001521595 0.005690437 -0.001401472 -0.006354542 -0.004837344 0.004789805 0.001850146 0.005355735 0.009068881 0.002529350 0.004510667 -0.009395167 0.000597716 -0.006120196 -0.009237174 0.000680930 -0.005235297 0.009449866 -0.009361698 0.004230280 -0.014910649 -0.004563480 -0.002663495 0.009980278 0.005716615 0.012811165 -0.000226042 0.002594324 -0.013845898 0.000062663 0.023920910 -0.002931092 0.004190273 0.005498519 0.006728325 0.000388940 0.002388834 -0.008038751 0.000005917 -0.008246360 0.002107727 -0.000145002 -0.008770737 0.000947395 0.000011518 -0.003458586 0.007242051 0.000123732 -0.004620487 -0.006509691 -0.000033113 -0.002929340 -0.004440529 0.003371081 -0.003098891 -0.004582197 -0.003546246 -0.001651497 0.005153685 -0.003550120 -0.001682873 0.005369910 0.003274483 -0.005186359 -0.000260113 -0.002218292 -0.005010528 0.001377042 0.002180855 0.001163146 0.003419115 0.005861883 0.001448220 0.003038483 -0.005976783 0.000453047 -0.003736541 -0.005964369 0.000522303 -0.003401962 0.006046466 -0.000113800 -0.000031528 -0.005833206 0.000134593 -0.000068023 0.005808779 0.002727366 0.006475124 -0.000135604 0.001259217 -0.006926138 0.000132525 0.005592498 -0.000656041 0.000013377 0.091871883 0.019969013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.98900989957 -1284.98902785229 -0.000017952712 -1284.98902360793 0.000004244356 -1284.98902792011 -0.000004312178 -1284.98902810038 -0.000000180275 -1284.98902811551 -0.000000015129 -1284.98902811649 -0.000000000976 -1284.98902811658 -0.000000000090 -1284.98902811658 -0.000000000004 -1284.98902812 9 1.278290466008e+03 -8.992919055785e+03 3.424708239146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.114228 -9.970723 -9.970690 -9.945394 -9.945349 -9.941912 -9.933944 -9.915474 -9.915309 -9.905096 -9.904885 -9.904501 -9.904264 -9.903446 -9.903187 -9.902342 -9.902095 -9.900125 -9.899845 -9.899647 -9.899429 -9.899410 -9.899205 -9.899110 -9.894390 -9.894358 -9.892634 -9.892593 -9.891881 -9.891846 -9.885485 -9.885261 -9.884872 -0.943863 -0.807908 -0.785555 -0.775188 -0.773190 -0.758436 -0.734095 -0.729439 -0.711636 -0.697730 -0.674177 -0.671424 -0.671196 -0.657668 -0.643821 -0.643784 -0.620838 -0.606653 -0.595093 -0.563851 -0.558285 -0.549167 -0.542867 -0.541314 -0.529147 -0.524800 -0.490711 -0.485416 -0.480191 -0.471504 -0.463287 -0.451255 -0.446541 -0.444121 -0.430162 -0.427855 -0.423344 -0.422170 -0.409138 -0.400203 -0.395592 -0.390287 -0.388738 -0.381106 -0.373060 -0.369463 -0.369121 -0.361884 -0.358168 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0.338973 0.341330 0.343796 0.351317 0.359550 0.360215 0.360554 0.363826 0.368052 0.370037 0.373574 0.373641 0.377173 0.380638 0.382255 0.384419 0.385469 0.391213 0.394701 0.395797 0.398938 0.402107 0.407817 0.411400 0.412741 0.413047 0.417208 0.418164 0.427495 0.427735 0.433941 0.437265 0.443659 0.447024 0.449495 0.450832 0.453463 0.458243 0.465417 0.467046 0.471639 0.472931 0.487777 0.500147 0.502508 0.507003 0.508431 0.520881 0.523050 0.525696 0.540830 0.548397 0.551938 0.555008 0.560169 0.568348 0.577102 0.581469 0.592827 0.596591 0.611975 0.612463 0.616438 0.621713 0.623589 0.624631 0.628047 0.631048 0.633572 0.641005 0.651706 0.661892 0.663196 0.667303 0.670569 0.680910 0.691787 0.699785 0.701813 0.712394 0.718431 0.726340 0.735497 0.754742 0.765348 0.772306 0.776416 0.784803 0.831789 0.846051 0.860353 0.887109 0.889684 0.893247 0.902521 0.914150 0.919567 0.921574 0.930132 0.933438 0.940779 0.952423 0.958893 0.961222 0.966555 0.980449 0.981405 0.987637 0.987858 1.003574 1.007575 1.019308 1.022290 1.045008 1.050673 1.069726 1.073165 1.092636 1.108114 1.112370 1.116005 1.140250 1.146533 1.155140 1.168225 1.172347 1.180957 1.189796 1.196965 1.206114 1.219423 1.226217 1.233123 1.252450 1.268073 1.269867 1.304282 1.324758 1.328160 1.335385 1.336847 1.371005 1.380048 1.382907 1.427942 1.460301 1.481563 1.515444 1.521162 1.562580 22.263296 22.375268 22.423478 22.448316 22.457551 22.506700 22.519278 22.549800 22.559117 22.559433 22.566752 22.582728 22.615909 22.618737 22.625527 22.628343 22.647928 22.676983 22.684718 22.692109 22.696035 22.702493 22.704106 22.737971 22.759412 22.759923 22.783593 22.785937 22.807376 22.836590 22.858686 22.875131 31.490192 22.045038 15.954587 15.954603 15.954895 15.954984 15.955895 15.954028 15.953932 15.953968 15.955716 15.955718 15.955666 15.955656 15.956255 15.956251 15.954223 15.954214 15.954189 15.954157 15.952807 15.952652 15.952945 15.952463 15.952492 15.955855 15.955936 15.954891 15.954972 15.954463 15.954511 15.951890 15.951365 15.949589 1.918027 1.468907 1.516271 1.480134 1.541996 1.526937 1.666614 1.512483 1.565115 1.585995 1.613740 1.602421 1.603816 1.638367 1.676313 1.665868 1.586476 1.665070 1.594937 1.469652 1.576049 1.462556 1.433618 1.445116 1.483437 1.522666 1.305228 1.373716 1.182687 1.414902 1.444575 1.146897 1.289736 1.358144 1.320062 1.251632 1.330644 1.203793 1.363603 1.331011 1.366350 1.291548 1.355951 1.321383 1.417113 1.189930 1.207560 1.406226 1.325519 1.434103 1.314073 1.095449 1.359217 1.336085 1.122925 1.059514 1.245604 1.329269 1.243188 1.260075 1.372485 1.406674 1.510063 1.324481 1.068251 1.488380 1.517008 1.169707 1.164205 1.198195 1.139085 1.142135 1.212264 1.171732 1.201917 1.340652 1.316898 1.612131 1.415055 1.388758 1.444685 1.372485 1.390976 1.471811 1.427076 1.548429 1.579751 1.690089 1.759323 1.369123 1.493559 1.146930 1.602733 1.229912 1.562448 1.364770 1.114818 1.495551 1.163941 1.284482 1.266787 1.379928 1.117047 1.178848 1.157361 1.154637 1.218409 1.212283 1.300223 1.673926 1.215212 1.579901 1.472884 1.560177 1.351687 1.408508 1.087604 1.129772 1.616086 1.312581 1.607341 1.017423 1.253203 1.078399 1.175724 1.208191 1.146371 1.313483 1.742550 1.132609 1.261681 1.628531 1.332599 1.278641 1.358515 1.487440 1.503345 1.427514 1.444219 1.434952 1.405078 1.597616 1.587354 1.559585 1.522924 1.671728 1.553043 1.782557 1.540938 1.488844 2.054062 1.588438 1.585929 1.727991 1.386515 1.528766 1.537646 1.907408 1.819798 1.817675 1.692015 1.715418 2.001852 1.630931 1.568235 1.697738 1.635091 1.637737 1.749826 1.834277 1.796861 1.687598 1.664876 1.752418 1.822650 1.667113 1.497992 1.880150 1.733374 2.369951 1.734817 1.990223 1.911707 1.804915 1.730556 1.795679 2.255054 1.978541 2.151063 1.982694 2.029410 1.960908 2.141780 1.681415 2.076746 1.888537 1.892558 2.236358 2.061829 2.230702 2.100656 2.001324 1.957479 1.753570 2.243334 1.970381 1.954089 2.027488 2.297473 2.265502 2.129373 2.272030 2.393951 2.426971 2.110052 1.908991 2.020775 2.293870 2.074853 2.537901 2.340462 1.956607 2.477888 1.980174 2.402203 2.201734 2.822824 2.224846 2.525139 2.329131 2.232766 2.669693 2.848366 2.972845 2.365546 2.327582 2.412963 2.619747 2.419945 2.129017 2.811681 2.521307 2.424674 2.078491 2.443861 2.521581 2.570288 2.686275 2.534308 2.740214 2.803893 2.792169 2.810192 2.749583 2.745867 2.667647 2.706202 2.918824 2.799413 2.626454 2.728059 2.816523 2.688986 2.926977 2.875072 2.918948 2.859949 3.034712 2.867028 2.923875 3.023957 2.739387 3.070581 2.780589 2.691936 2.677414 2.687062 2.631511 2.736961 2.655207 2.771110 2.608948 2.952870 2.612727 2.842430 2.589874 2.848344 2.733874 2.979775 3.105993 2.907946 2.836141 2.921897 2.975670 3.093338 2.896061 3.000808 2.945651 3.060430 2.822982 2.875832 2.882447 2.936396 3.129975 2.943807 3.996047 57.411761 57.403903 57.406435 57.406954 57.403679 57.408584 57.412264 57.399389 57.406231 57.406212 57.415245 57.409586 57.402802 57.404522 57.398375 57.410716 57.402705 57.398794 57.398740 57.398866 57.401344 57.405119 57.392997 57.405354 57.393175 57.399054 57.383557 57.380926 57.394724 57.382875 57.400583 57.390869 80.070758 1.278290466008D+03 PT30696.300S 2017-07-19T12:23:11.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15920 0.83087 0.83395 0.76276 1.03533 1.05344 0.99844 0.06823 0.38187 0.04874 1.17420 0.81367 0.74208 0.42932 0.91800 0.89977 0.84915 -0.08607 0.23621 0.26178 1.17420 0.81363 0.74606 0.39523 0.92753 0.90492 0.83784 -0.09779 0.26778 0.25163 1.17429 0.81362 0.75512 0.43933 0.94588 0.92962 0.76336 -0.34716 -0.13263 0.18991 1.17426 0.81363 0.76024 0.34473 0.93062 0.94688 0.77884 -0.30418 -0.22511 0.18714 1.17432 0.81360 0.74180 0.55204 0.91660 0.89275 0.79424 0.05265 0.37767 0.25377 1.17419 0.81373 0.74029 0.39997 0.91987 0.90880 0.83414 -0.11448 -0.18750 0.26736 1.17420 0.81374 0.73727 0.43173 0.91486 0.89233 0.84585 -0.12828 -0.18533 0.26484 1.17417 0.81387 0.73646 0.42218 0.75807 0.92466 0.96256 -0.04699 0.05196 0.30837 1.17430 0.81374 0.75725 0.40202 0.92607 0.94110 0.77445 -0.32255 -0.26888 0.19657 1.17431 0.81395 0.75056 0.52606 0.94220 0.92589 0.77819 0.20346 0.13457 0.25484 1.17432 0.81394 0.74655 0.58422 0.90739 0.95984 0.76796 0.15066 0.19202 0.24983 1.17430 0.81374 0.75309 0.44942 0.79597 0.90367 0.92888 0.18477 -0.06870 -0.22103 1.17431 0.81372 0.75395 0.45127 0.77146 0.92856 0.92707 0.22307 -0.11685 -0.21484 1.17432 0.81397 0.74384 0.60060 0.92752 0.92070 0.78184 0.22235 0.06931 0.26972 1.17435 0.81396 0.75186 0.54324 0.93782 0.92127 0.76902 0.17728 0.11821 0.25599 1.17442 0.81408 0.75501 0.49916 0.92716 0.92353 0.75417 -0.05158 0.17014 0.25561 1.17440 0.81410 0.75401 0.50188 0.90434 0.94521 0.76028 0.00941 0.09425 0.25504 1.17436 0.81391 0.75312 0.53911 0.78957 0.90213 0.93834 0.21126 0.08657 0.19954 1.17436 0.81390 0.75286 0.53850 0.79095 0.90336 0.93616 0.20979 0.09552 0.18978 1.17436 0.81391 0.75338 0.53661 0.76681 0.92412 0.93892 0.23901 0.06695 0.19949 1.17437 0.81389 0.75353 0.53729 0.76678 0.92515 0.93735 0.23702 0.07221 0.19462 1.17443 0.81401 0.77358 0.47195 0.94341 0.75629 0.87670 0.00455 0.18996 0.15200 1.17441 0.81403 0.77172 0.47097 0.93515 0.76846 0.87853 0.00270 0.19874 0.15460 1.17438 0.81410 0.75466 0.51293 0.78554 0.90249 0.93826 0.20800 0.06175 0.08814 1.17438 0.81410 0.75473 0.51215 0.78638 0.90129 0.93881 0.21514 0.04952 0.09632 1.17438 0.81410 0.75466 0.51082 0.76259 0.92589 0.93778 0.23940 0.03190 0.08807 1.17438 0.81410 0.75480 0.51041 0.76298 0.92494 0.93841 0.24145 0.02281 0.09600 1.17433 0.81410 0.75480 0.52983 0.91918 0.76773 0.95636 0.00448 0.22380 0.07340 1.17435 0.81409 0.75601 0.53156 0.92266 0.75947 0.95667 0.00692 0.22146 0.06734 1.17438 0.81413 0.75429 0.52222 0.79244 0.91411 0.92011 0.22802 0.16524 -0.03025 1.17438 0.81413 0.75422 0.52147 0.76842 0.93786 0.92030 0.24224 0.15221 -0.02977 1.17436 0.81409 0.75982 0.51695 0.95840 0.74510 0.92228 0.15597 0.22601 -0.07184 0.52100 0.22004 0.52137 0.21602 0.52182 0.24556 0.52102 0.24204 0.52255 0.26505 0.52210 0.26439 0.51918 0.23044 0.51962 0.23485 0.51951 0.23208 0.51945 0.23268 0.51339 0.20311 0.51285 0.20375 0.52121 0.24805 0.52123 0.24815 0.52144 0.24919 0.52136 0.24902 0.51455 0.23294 0.51465 0.23324 0.52097 0.24675 0.52109 0.24751 0.51674 0.22512 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 51 52 53 54 N C C C C C C C C C 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 -0.172839 -0.238093 -0.221037 0.468661 0.592943 -0.569443 0.243639 0.238792 -0.105312 0.605943 -0.504044 -0.546734 0.285891 0.288295 -0.524171 -0.463006 -0.221682 -0.212922 -0.407915 -0.405167 -0.413554 -0.412218 -0.156871 -0.169299 -0.240248 -0.242824 -0.239601 -0.240269 -0.218026 -0.210539 -0.254690 -0.255446 -0.201149 0.258955 0.262609 0.232627 0.236941 0.212404 0.213510 0.250375 0.245525 0.248417 0.247870 0.283508 0.283399 0.230748 0.230611 0.229368 0.229615 0.252509 0.252113 0.232283 0.231405 0.258145 0.00000 -9.94191 -9.93394 -9.91547 -9.91531 -9.90510 -9.90489 -9.90450 -9.90426 -9.90345 -9.90319 -9.90234 -9.90209 -9.90013 -9.89985 -9.89965 -9.89943 -9.89941 -9.89921 -9.89911 -9.89439 -9.89436 -9.89263 -9.89259 -9.89188 -9.89185 -9.88548 -9.88526 -9.88487 -0.94386 -0.80791 -0.78556 -0.77519 -0.77319 -0.75844 -0.73410 -0.72944 -0.71164 -0.69773 -0.67418 -0.67142 -0.67120 -0.65767 -0.64382 -0.64378 -0.62084 -0.60665 -0.59509 -0.56385 -0.55828 -0.54917 -0.54287 -0.54131 -0.52915 -0.52480 -0.49071 -0.48542 -0.48019 -0.47150 -0.46329 -0.45125 -0.44654 -0.44412 -0.43016 -0.42785 -0.42334 -0.42217 -0.40914 -0.40020 -0.39559 -0.39029 -0.38874 -0.38111 -0.37306 -0.36946 -0.36912 -0.36188 -0.35817 -0.35704 -0.35469 -0.34989 -0.34772 -0.34160 -0.32725 -0.32658 -0.31713 -0.31607 -0.30709 -0.30275 -0.29863 -0.29840 -0.28962 -0.28550 -0.27963 -0.27557 -0.27462 -0.27260 -0.24584 -0.23552 -0.22422 -0.22365 -0.21486 -0.20722 -0.19930 -0.15639 -0.15234 -0.10665 -0.07671 -0.07127 -0.04459 -0.03584 -0.03415 -0.02828 -0.02386 0.01221 0.03986 0.04138 0.06300 0.07071 0.08138 0.09254 0.09464 0.09914 0.10204 0.11058 0.11380 0.11553 0.12012 0.12186 0.12386 0.13002 0.13025 0.13242 0.13712 0.13717 0.14152 0.14560 0.15055 0.15180 0.15677 0.15792 0.16462 0.16506 0.16628 0.17243 0.18419 0.19376 0.19651 0.19667 0.20445 0.20863 0.21027 0.21239 0.22052 0.22169 0.22998 0.23071 0.23518 0.23586 0.24566 0.24824 0.25487 0.26177 0.26380 0.26637 0.26656 0.27230 0.27723 0.27958 0.28603 0.28723 0.29089 0.29516 0.29713 0.30151 0.30860 0.31493 0.31519 0.31614 0.31724 0.32571 0.32828 0.32843 0.32899 0.33889 0.33897 0.34133 0.34380 0.35132 0.35955 0.36021 0.36055 0.36383 0.36805 0.37004 0.37357 0.37364 0.37717 0.38064 0.38226 0.38442 0.38547 0.39121 0.39470 0.39580 0.39894 0.40211 0.40782 0.41140 0.41274 0.41305 0.41721 0.41816 0.42749 0.42774 0.43394 0.43727 0.44366 0.44702 0.44950 0.45083 0.45346 0.45824 0.46542 0.46705 0.47164 0.47293 0.48778 0.50015 0.50251 0.50700 0.50843 0.52088 0.52305 0.52570 0.54083 0.54840 0.55194 0.55501 0.56017 0.56835 0.57710 0.58147 0.59283 0.59659 0.61198 0.61246 0.61644 0.62171 0.62359 0.62463 0.62805 0.63105 0.63357 0.64100 0.65171 0.66189 0.66320 0.66730 0.67057 0.68091 0.69179 0.69978 0.70181 0.71239 0.71843 0.72634 0.73550 0.75474 0.76535 0.77231 0.77642 0.78480 0.83179 0.84605 0.86035 0.88711 0.88968 0.89325 0.90252 0.91415 0.91957 0.92157 0.93013 0.93344 0.94078 0.95242 0.95889 0.96122 0.96655 0.98045 0.98140 0.98764 0.98786 1.00357 1.00758 1.01931 1.02229 1.04501 1.05067 1.06973 1.07316 1.09264 1.10811 1.11237 1.11601 1.14025 1.14653 1.15514 1.16823 1.17235 1.18096 1.18980 1.19696 1.20611 1.21942 1.22622 1.23312 1.25245 1.26807 1.26987 1.30428 1.32476 1.32816 1.33539 1.33685 1.37100 1.38005 1.38291 1.42794 1.46030 1.48156 1.51544 1.52116 1.56258 22.26330 22.37527 22.42348 22.44832 22.45755 22.50670 22.51928 22.54980 22.55912 22.55943 22.56675 22.58273 22.61591 22.61874 22.62553 22.62834 22.64793 22.67698 22.68472 22.69211 22.69603 22.70249 22.70411 22.73797 22.75941 22.75992 22.78359 22.78594 22.80738 22.83659 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15927 0.83087 0.83829 0.74113 1.02239 1.02767 1.01827 0.10517 0.21052 0.20569 1.17430 0.81368 0.74187 0.48183 0.90864 0.89325 0.81210 -0.11498 0.26925 0.24188 1.17430 0.81368 0.74191 0.48163 0.90547 0.89642 0.81246 -0.10398 0.25802 0.24198 1.17434 0.81369 0.75357 0.44183 0.90426 0.93334 0.77190 -0.31042 -0.15178 0.20449 1.17434 0.81369 0.75359 0.44161 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-0.02365 0.14283 0.25583 1.17442 0.81411 0.75342 0.52003 0.91381 0.93030 0.75575 0.01496 0.10406 0.25571 1.17438 0.81393 0.74984 0.55821 0.84350 0.91145 0.85649 0.17376 0.09857 0.21168 1.17438 0.81395 0.74998 0.57004 0.85534 0.90052 0.85624 0.22580 0.06414 0.21586 1.17438 0.81393 0.74993 0.55826 0.83217 0.92011 0.85881 0.21019 0.06290 0.21089 1.17438 0.81396 0.75004 0.56997 0.83637 0.91693 0.85845 0.22801 0.06306 0.21568 1.17436 0.81408 0.76484 0.47970 0.92035 0.84680 0.82324 0.01043 0.16488 0.17921 1.17436 0.81408 0.76485 0.47929 0.94414 0.82153 0.82481 0.02908 0.14538 0.17935 1.17442 0.81413 0.75390 0.52834 0.84813 0.90028 0.85535 0.20962 0.00592 0.14809 1.17442 0.81412 0.75340 0.53296 0.83839 0.91050 0.85497 0.11396 0.10036 0.15026 1.17442 0.81413 0.75396 0.52810 0.82997 0.91567 0.85803 0.20466 0.01335 0.14564 1.17442 0.81412 0.75344 0.53267 0.82579 0.92033 0.85763 0.16620 0.05032 0.14784 1.17438 0.81413 0.75398 0.54054 0.91824 0.85190 0.84981 0.02683 0.13561 0.14939 1.17438 0.81413 0.75394 0.54093 0.91278 0.85751 0.84955 -0.00480 0.16888 0.14785 1.17441 0.81417 0.75289 0.54155 0.84238 0.91672 0.84512 0.13348 0.14718 0.08865 1.17441 0.81417 0.75295 0.54149 0.82466 0.93217 0.84728 0.13808 0.14668 0.08404 1.17438 0.81418 0.75409 0.53840 0.94410 0.83532 0.82773 0.15019 0.09549 0.09782 0.51643 0.21990 0.51636 0.22016 0.51560 0.25167 0.51560 0.25172 0.51674 0.26754 0.51673 0.26751 0.51723 0.23639 0.51520 0.22242 0.51715 0.23675 0.51511 0.22271 0.51049 0.18657 0.51052 0.18719 0.51653 0.25983 0.51638 0.25703 0.51650 0.25971 0.51636 0.25699 0.51193 0.24556 0.51193 0.24561 0.51613 0.25624 0.51612 0.25622 0.51312 0.23577 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 51 52 53 54 N C C C C C C C C C 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 -0.159255 -0.221817 -0.221898 0.464785 0.463252 -0.458506 0.200690 0.200493 0.006893 0.521088 -0.469269 -0.469021 0.261316 0.260833 -0.458289 -0.458471 -0.237048 -0.236570 -0.391821 -0.426258 -0.391581 -0.426850 -0.177878 -0.176882 -0.238173 -0.243334 -0.237920 -0.242751 -0.214810 -0.215169 -0.256545 -0.255920 -0.231688 0.263663 0.263478 0.232729 0.232680 0.215725 0.215756 0.246374 0.262384 0.246106 0.262186 0.302940 0.302294 0.223644 0.226587 0.223791 0.226646 0.242519 0.242463 0.227635 0.227658 0.251117 0.00000 2.47370715e+00 -3.11424065e-01 -9.23250052e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2875 -0.7916 -0.0235 6.3372 -157.2748 -172.5921 -190.3630 -1.9347 -1.0737 -8.7359 16.1352 0.8179 -16.9530 -1.9347 -1.0737 -8.7359 77.0980 -4.4807 -0.1197 4.4843 -9.1818 1.8092 26.8304 -4.6624 -2.9232 10.7536 -8793.8612 -7979.6824 -670.1214 -18.6453 24.8800 114.1497 157.0429 35.5407 320.7727 -2967.5396 -1886.6627 -1559.0917 72.4229 1.3386 39.7750 0 -1284.9890281 8.532E-9 1.377E-5 11.9960918,0.6080555,-12.6041473,-1.4383995,-0.7982823,-6.4949076 C01 [X(C32H21N1)] 2.4737072 -0.3114241 -0.0092325 @ 0.000028744 -0.000000322 0.000003945 0.000041057 0.000030105 0.000049400 0.000005381 0.000003003 0.000056353 -0.000023910 -0.000004849 -0.000031607 -0.000018376 0.000031000 -0.000048452 0.000007738 -0.000006581 -0.000004815 -0.000036196 0.000000975 0.000020644 0.000006299 -0.000031871 -0.000014769 -0.000014527 -0.000016000 -0.000065821 0.000019212 -0.000026084 0.000010521 0.000006946 -0.000005885 0.000012637 -0.000011021 -0.000025024 0.000013731 0.000019542 -0.000011777 0.000005555 0.000020833 0.000002897 0.000005386 -0.000027474 0.000019850 -0.000000344 -0.000003400 0.000005777 0.000003077 -0.000016326 0.000012367 0.000003961 0.000003519 -0.000013297 0.000003498 -0.000012645 0.000008397 -0.000003248 0.000005082 0.000012855 -0.000013992 -0.000003459 0.000002955 0.000000692 -0.000016492 -0.000016378 0.000000872 -0.000005693 0.000011687 -0.000000913 0.000005518 -0.000011081 0.000016140 0.000002234 0.000005115 -0.000001823 -0.000002925 -0.000003275 -0.000002085 0.000000612 -0.000006347 0.000002043 -0.000000731 0.000007150 0.000002668 -0.000001780 0.000001994 -0.000006132 -0.000002902 0.000014060 -0.000003386 0.000003138 0.000000488 0.000001252 0.000005290 0.000003143 -0.000005567 0.000015083 -0.000004958 -0.000001067 0.000006723 0.000003761 0.000000248 -0.000003769 0.000001374 -0.000000345 0.000000890 0.000000847 0.000000375 -0.000001446 0.000004844 0.000003218 0.000002103 0.000000568 0.000004922 -0.000000672 0.000000460 0.000002101 0.000001217 -0.000004727 -0.000000888 -0.000008497 -0.000002557 -0.000000629 -0.000006129 -0.000001920 -0.000001259 0.000008848 0.000003197 0.000007174 0.000007008 -0.000000802 0.000001183 0.000002014 0.000007452 -0.000005832 0.000000745 -0.000001951 -0.000002296 -0.000003712 -0.000001432 -0.000000951 -0.000003242 -0.000001512 -0.000002964 0.000002165 0.000001353 0.000000886 -0.000002085 0.000003748 -0.000004613 -0.000000115 -0.000002216 0.000000579 -0.000000777 0.000000877 -0.000000678 0.000001233 -0.000000634 -0.000003003 -0.000000875 -0.000000822 -0.000005583 398.3490999999997 AuxInfo=1/0/N:31,32,33,25,26,27,28,29,30,17,18,19,20,21,22,15,16,11,12,23,24,10,13,14,4,5,6,7,8,2,3,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:54NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s11s15;s12s16;s13;s13;s14;s14;s1;s1;s19;s20;s21;s22;s23;s24;s25s26;s27s28;s29s30;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000143477 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C32H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 398.3490999999997 0 1 AuxInfo=1/0/N:31,32,33,25,26,27,28,29,30,17,18,19,20,21,22,15,16,11,12,23,24,10,13,14,4,5,6,7,8,2,3,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:54NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s11s15;s12s16;s13;s13;s14;s14;s1;s1;s19;s20;s21;s22;s23;s24;s25s26;s27s28;s29s30;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1755.inp" -scrdir="/scratch/" chk=000143477-Freq.chk nprocshared=8 mem=21GB #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 000143477 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 14 12 12 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000046 0.067432 0.019356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3004.9312787629 372 876 372 110 110 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 54 54 54 1.00e+00 60 F C32H21N 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 0 0 0 0 398.3490999999997 AuxInfo=1/0/N:31,32,33,25,26,27,28,29,30,17,18,19,20,21,22,15,16,11,12,23,24,10,13,14,4,5,6,7,8,2,3,9,1/E:(1,2)(4,5,6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3/rA:54NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s11s15;s12s16;s13;s13;s14;s14;s1;s1;s19;s20;s21;s22;s23;s24;s25s26;s27s28;s29s30;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1526005 0.1308230 0.0732874 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= 28920 NPrTT= 150087 LenC2= 24078 LenP2D= 73441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 8.63D-05 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 353 353 355 355 355 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1284.55543735350 -1284.08513773805 0.470299615446 -1284.55750993544 -0.472372197393 -1284.31774846231 0.239761473135 -1284.91840496126 -0.600656498950 -1284.96129248555 -0.042887524289 -1284.97933127759 -0.018038792043 -1284.98875137387 -0.009420096277 -1284.98884893066 -0.000097556798 -1284.98913079200 -0.000281861331 -1284.98914292120 -0.000012129201 -1284.98910614622 0.000036774977 -1284.98910465994 0.000001486282 -1284.98910663559 -0.000001975653 -1284.98910647685 0.000000158738 -1284.98910705036 -0.000000573507 -1284.98910707799 -0.000000027630 -1284.98910707884 -0.000000000850 -1284.98910707894 -0.000000000103 -1284.98910707901 -0.000000000069 -1284.98910708 20 1.278289889842e+03 -8.992917706158e+03 3.424707430475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2433075133. IVT= 439630 IEndB= 439630 NGot= 2818572288 MDV= 411444528 LenX= 411444528 LenY= 411305703 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= 69378 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2432651606. 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= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 7.13D+03 7.45D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 1.78D+03 7.52D+00. 162 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 1.25D+01 2.88D-01. 162 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 8.05D-03 7.22D-03. 133 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 2.32D-06 1.07D-04. 23 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 2.30D-10 9.41D-07. 2 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 3.28D-14 1.11D-08. 1 vectors produced by pass 7 Test12= 2.88D-14 1.00D-09 XBig12= 2.39D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 807 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 450.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 674.847 -0.077 493.482 0.212 17.233 184.482 2016.542 -1.2921000 .345 1.708 71.701 367.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9855.400S 2017-07-19T12:43:54.000+02:00 -14.11423 -9.97073 -9.97069 -9.94540 -9.94536 -9.94192 -9.93394 -9.91548 -9.91532 -9.90510 -9.90489 -9.90450 -9.90427 -9.90345 -9.90319 -9.90234 -9.90210 -9.90013 -9.89985 -9.89966 -9.89945 -9.89942 -9.89921 -9.89912 -9.89439 -9.89436 -9.89264 -9.89260 -9.89189 -9.89185 -9.88549 -9.88527 -9.88488 -0.94387 -0.80791 -0.78556 -0.77520 -0.77320 -0.75844 -0.73410 -0.72945 -0.71164 -0.69773 -0.67418 -0.67142 -0.67120 -0.65767 -0.64382 -0.64379 -0.62084 -0.60666 -0.59510 -0.56386 -0.55829 -0.54917 -0.54287 -0.54132 -0.52915 -0.52480 -0.49072 -0.48542 -0.48020 -0.47151 -0.46329 -0.45126 -0.44655 -0.44413 -0.43017 -0.42786 -0.42335 -0.42217 -0.40914 -0.40020 -0.39559 -0.39029 -0.38874 -0.38111 -0.37306 -0.36946 -0.36912 -0.36189 -0.35817 -0.35705 -0.35469 -0.34989 -0.34773 -0.34160 -0.32725 -0.32659 -0.31713 -0.31607 -0.30710 -0.30275 -0.29863 -0.29840 -0.28962 -0.28551 -0.27963 -0.27557 -0.27462 -0.27260 -0.24584 -0.23553 -0.22422 -0.22365 -0.21486 -0.20722 -0.19931 -0.15639 -0.15235 -0.10665 -0.07672 -0.07128 -0.04459 -0.03584 -0.03415 -0.02828 -0.02387 0.01221 0.03985 0.04137 0.06300 0.07068 0.08139 0.09253 0.09464 0.09913 0.10204 0.11057 0.11379 0.11551 0.12012 0.12186 0.12387 0.13002 0.13026 0.13243 0.13712 0.13717 0.14151 0.14559 0.15051 0.15179 0.15676 0.15792 0.16464 0.16506 0.16628 0.17240 0.18419 0.19376 0.19652 0.19663 0.20447 0.20868 0.21024 0.21241 0.22049 0.22169 0.22999 0.23073 0.23518 0.23585 0.24563 0.24825 0.25487 0.26173 0.26382 0.26639 0.26655 0.27230 0.27724 0.27957 0.28604 0.28721 0.29088 0.29512 0.29713 0.30150 0.30862 0.31492 0.31518 0.31614 0.31723 0.32571 0.32824 0.32842 0.32896 0.33885 0.33897 0.34129 0.34377 0.35131 0.35953 0.36019 0.36053 0.36382 0.36804 0.37002 0.37355 0.37362 0.37717 0.38062 0.38221 0.38440 0.38546 0.39120 0.39469 0.39578 0.39893 0.40211 0.40779 0.41139 0.41270 0.41305 0.41719 0.41813 0.42748 0.42773 0.43391 0.43724 0.44364 0.44699 0.44948 0.45081 0.45345 0.45824 0.46539 0.46705 0.47164 0.47292 0.48778 0.50011 0.50249 0.50699 0.50842 0.52085 0.52303 0.52567 0.54075 0.54836 0.55189 0.55499 0.56015 0.56832 0.57707 0.58146 0.59282 0.59660 0.61196 0.61244 0.61636 0.62170 0.62356 0.62462 0.62803 0.63101 0.63356 0.64100 0.65168 0.66188 0.66317 0.66730 0.67052 0.68087 0.69177 0.69978 0.70177 0.71237 0.71843 0.72633 0.73545 0.75473 0.76533 0.77224 0.77638 0.78478 0.83174 0.84604 0.86034 0.88707 0.88969 0.89327 0.90250 0.91414 0.91958 0.92157 0.93010 0.93341 0.94075 0.95242 0.95888 0.96121 0.96656 0.98043 0.98140 0.98763 0.98786 1.00357 1.00757 1.01928 1.02230 1.04502 1.05064 1.06967 1.07310 1.09267 1.10811 1.11235 1.11602 1.14024 1.14649 1.15509 1.16810 1.17237 1.18100 1.18981 1.19697 1.20612 1.21941 1.22619 1.23308 1.25250 1.26810 1.26985 1.30428 1.32472 1.32809 1.33537 1.33684 1.37100 1.38006 1.38288 1.42794 1.46030 1.48154 1.51543 1.52115 1.56254 22.26329 22.37526 22.42347 22.44831 22.45754 22.50670 22.51927 22.54979 22.55912 22.55943 22.56674 22.58272 22.61591 22.61873 22.62552 22.62834 22.64792 22.67698 22.68471 22.69210 22.69603 22.70249 22.70410 22.73797 22.75940 22.75992 22.78359 22.78593 22.80737 22.83658 22.85868 22.87512 31.49019 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 51 52 53 54 N C C C C C C C C C 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 -0.159311 -0.221914 -0.222148 0.464884 0.463442 -0.458726 0.200736 0.200499 0.007157 0.521001 -0.469308 -0.469011 0.261373 0.260752 -0.458235 -0.458434 -0.237054 -0.236545 -0.391768 -0.426092 -0.391487 -0.426849 -0.177614 -0.176807 -0.238374 -0.243358 -0.237965 -0.242746 -0.214938 -0.215295 -0.256515 -0.255938 -0.231689 0.263676 0.263505 0.232730 0.232683 0.215742 0.215754 0.246276 0.262343 0.246060 0.262184 0.302839 0.302295 0.223697 0.226594 0.223799 0.226651 0.242525 0.242488 0.227632 0.227666 0.251140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.159311 -0.221914 -0.222148 0.464884 0.463442 -0.458726 0.200736 0.200499 0.007157 0.521001 -0.205632 -0.205506 0.261373 0.260752 -0.225506 -0.225750 -0.021312 -0.020791 -0.145493 -0.163749 -0.145427 -0.164664 0.125225 0.125488 -0.014678 -0.016764 -0.014166 -0.016095 0.027587 0.027192 -0.028883 -0.028271 0.019451 0.00000 -2.49317645e+00 1.55141056e-02 -1.13868370e-02 6.74846936e+02 -7.73539981e-02 4.93481844e+02 2.11559086e-01 1.72327125e+01 1.84482141e+02 -2.7452 -0.3081 0.0001 0.0003 0.0007 4.5707 27.0005 44.1612 45.5383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9623 44.1607 45.5219 49.0760 53.3227 60.6748 61.8352 79.7990 97.1195 130.4767 158.8685 174.8608 185.0391 222.2622 227.4364 240.2669 241.8979 253.9748 255.0836 279.7772 314.6705 369.0401 396.0668 405.6837 406.8807 416.3897 436.1763 463.4648 480.8980 481.1008 500.0179 510.2310 534.8685 543.2489 547.2709 587.2156 613.3560 615.5528 625.1336 635.9435 636.5874 646.6753 647.3339 669.8459 681.9747 701.5304 703.4327 711.5987 726.0234 727.9594 744.1768 758.5306 766.8877 777.6260 778.6930 788.3289 799.7519 819.5366 843.7488 855.6755 856.3386 876.2190 894.4145 901.9219 906.2267 915.1790 920.9802 925.3532 955.6971 968.4239 971.6889 974.0454 976.7597 979.3233 980.9524 987.2293 988.1473 992.1333 992.5218 998.8097 1014.1373 1026.1846 1029.4909 1033.5905 1047.9509 1067.9203 1071.0392 1074.9181 1088.3851 1090.9376 1157.6107 1166.3772 1167.0974 1170.0744 1170.7155 1179.1351 1187.1914 1187.5356 1202.7251 1212.8439 1229.2724 1231.3035 1279.1061 1304.1626 1307.8796 1311.5816 1321.4652 1343.3600 1356.9442 1362.1352 1362.5605 1367.6603 1383.3520 1394.6957 1421.7121 1432.6017 1435.6287 1445.0509 1445.6720 1460.9114 1469.7047 1479.2940 1480.2758 1481.5189 1516.1841 1536.4216 1563.8822 1575.4118 1577.4792 1605.4530 1606.8038 1608.1038 1610.6309 1618.1552 1623.2376 3118.2206 3118.3059 3118.5571 3119.0406 3123.8348 3123.9546 3137.4896 3137.6606 3139.4463 3140.3955 3145.2788 3145.3551 3157.0225 3157.9678 3160.9932 3161.7249 3161.8545 3170.2635 3187.0796 3219.4352 3223.8490 5.5744 4.4814 5.3579 4.9809 4.8491 4.4376 4.2930 4.6915 3.8615 5.6730 4.9742 4.1229 4.7171 6.5364 4.6966 6.4010 4.3026 4.0558 5.7081 4.8727 6.2866 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