Gaussian 09 GINC-KIMIK2072 CBGUSER 000203059 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6223.inp" -scrdir="/scratch/" chk=000203059.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203059 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 10 19 22 23 4 11 12 5 6 24 7 10 25 8 26 27 9 28 29 9 30 31 32 33 16 34 13 35 36 14 37 38 15 39 40 15 41 42 43 44 17 18 20 45 21 46 47 48 49 22 50 22 51 52 53 54 1.4566 1.4387 1.3801 1.4469 1.4992 1.4984 1.5005 1.554 1.5478 1.1241 1.5395 1.5489 1.1196 1.5334 1.1049 1.1058 1.5327 1.1085 1.1071 1.5349 1.1072 1.1058 1.1068 1.1057 1.5107 1.1165 1.5387 1.1121 1.1112 1.5387 1.1113 1.1114 1.5341 1.1081 1.1046 1.5341 1.1047 1.1082 1.1063 1.1054 1.4077 1.3985 1.3895 1.0939 1.3993 1.0931 1.0945 1.0959 1.0938 1.4108 1.0864 1.3989 1.0833 1.0976 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 A107 10 22 4 4 11 3 3 3 5 5 6 4 4 4 7 7 10 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 1 1 1 5 5 16 3 3 3 13 13 35 3 3 3 14 14 37 11 11 11 15 15 39 12 12 12 15 15 41 13 13 13 14 14 43 10 10 17 16 16 20 16 16 21 1 1 1 47 47 48 17 17 22 18 18 22 2 2 20 2 2 2 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 23 11 12 12 5 6 24 6 24 24 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 5 16 34 16 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 15 41 42 41 42 42 14 43 44 43 44 44 17 18 18 20 45 45 21 46 46 47 48 49 48 49 49 22 50 50 22 51 51 20 21 21 52 53 54 53 54 54 114.0829 117.8107 113.8864 111.6533 110.7515 109.9352 114.469 106.3851 109.7477 107.6768 108.3558 109.7052 111.448 109.2444 111.7318 108.1251 106.4565 110.9712 109.9323 110.2583 109.9356 109.5562 106.0699 111.3809 108.7677 110.1204 110.4812 109.931 106.0146 111.0885 109.9069 109.8684 109.758 110.0415 106.0539 110.9885 109.9368 109.8648 109.9207 110.0201 105.9894 102.4017 110.5152 108.3387 114.9598 109.901 110.3109 109.4187 108.1908 112.7613 109.7157 109.7243 106.9634 109.4936 112.6872 108.1991 109.8196 109.5991 106.9681 110.9986 109.3768 109.6893 109.6076 110.5489 106.5113 111.1058 109.6732 109.3587 110.5336 109.5543 106.5012 110.0336 110.1111 110.1795 110.1172 110.1561 106.178 119.2595 121.0596 119.6807 120.5975 119.4647 119.9376 120.9537 119.0857 119.9595 110.7164 102.8059 110.3274 110.8974 111.0062 110.8189 118.5882 121.8696 119.542 118.2618 119.9351 121.8031 112.5138 125.5695 121.9166 101.8482 110.3477 110.3409 110.9992 110.9947 111.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 19 19 19 10 10 10 23 23 22 22 22 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 10 10 18 18 10 10 17 17 16 16 45 45 16 16 46 46 17 17 50 50 18 18 51 51 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 19 19 19 22 22 23 23 23 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 16 34 47 48 49 20 21 52 53 54 5 6 24 5 6 24 13 35 36 13 35 36 14 37 38 14 37 38 7 10 25 7 10 25 7 10 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 1 16 34 1 16 34 1 16 34 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 17 18 17 18 17 18 15 39 40 15 39 40 15 39 40 15 41 42 15 41 42 15 41 42 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 20 45 20 45 21 46 21 46 22 50 22 50 22 51 22 51 2 21 2 21 2 20 2 20 -161.0924 75.9783 -44.9843 -59.8295 -178.3221 63.4556 179.9525 0.0417 179.9462 62.0205 -62.1362 -68.3956 55.6555 175.2886 165.2526 -70.6963 48.9369 171.9961 52.5002 -65.5936 -61.1809 179.3233 61.2294 -170.9924 66.4718 -51.5892 60.9601 -61.5758 -179.6368 -175.352 -51.0703 66.2864 57.8973 -177.8211 -60.4644 -59.8508 64.4309 -178.2124 178.0752 56.2444 -60.3521 -57.7737 -179.6045 63.7989 59.5507 -62.2801 -178.8767 -57.7495 -179.7479 64.4796 178.1341 56.1357 -59.6368 61.3033 -60.6952 -176.4676 173.6927 -66.4299 58.7181 -63.1748 56.7026 -178.1494 54.661 174.5384 -60.3136 56.5399 -65.1277 178.5389 178.3687 56.7012 -59.6323 -65.4433 172.8892 56.5558 56.4802 -65.3462 178.3833 177.4815 55.6551 -60.6154 -65.8582 172.3153 56.0448 -55.4385 66.3974 -177.2509 66.316 -171.8482 -55.4964 -177.3367 -55.5009 60.8508 -153.951 25.8546 90.7656 -89.4288 -34.1685 145.6371 57.9519 -63.1141 -179.5906 176.5038 55.4378 -61.0386 -66.2554 172.6786 56.2021 -57.4965 -179.9954 63.5599 66.7323 -55.7666 -172.2114 -176.0339 61.4672 -54.9775 -54.7904 66.769 -176.443 66.1397 -172.3009 -55.5129 -176.748 -55.1887 61.5994 54.5926 -66.963 176.2592 176.5924 55.0368 -61.741 -66.3487 172.0956 55.3178 -179.7621 0.0642 0.4296 -179.7441 179.9997 -0.3775 -0.1956 179.4273 -0.3052 179.8761 179.8693 0.0505 -0.1513 179.9094 -179.7709 0.2899 -179.9662 -0.0518 -0.1431 179.7713 -179.819 0.2782 0.1191 -179.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20100 NPrTT= 100257 LenC2= 17849 LenP2D= 55301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.82D-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 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00474 0.00482 0.00515 0.00538 0.00559 0.00674 0.00717 0.00825 0.00913 0.01004 0.01076 0.01330 0.01480 0.01810 0.01933 0.01995 0.02013 0.02033 0.02075 0.02097 0.02099 0.02101 0.02131 0.02149 0.02199 0.02788 0.03476 0.03650 0.03785 0.03938 0.04124 0.04279 0.04415 0.04557 0.04779 0.04797 0.04850 0.04868 0.04993 0.05287 0.05399 0.05453 0.05531 0.05686 0.05862 0.05964 0.06083 0.06188 0.06611 0.06996 0.07901 0.07922 0.07941 0.07985 0.08027 0.08059 0.08094 0.08137 0.08392 0.08583 0.08844 0.08903 0.09119 0.09714 0.09943 0.10008 0.10517 0.10592 0.11956 0.12004 0.12206 0.13673 0.14968 0.15306 0.15882 0.15977 0.15998 0.16000 0.16000 0.16000 0.16012 0.16021 0.16047 0.16111 0.16759 0.17048 0.17892 0.18272 0.19916 0.20440 0.20495 0.21118 0.22041 0.22985 0.23757 0.24976 0.25245 0.25587 0.26033 0.26303 0.27064 0.27378 0.27436 0.27662 0.28242 0.28375 0.28539 0.28591 0.28735 0.29608 0.30177 0.31182 0.31611 0.31853 0.31949 0.32159 0.32351 0.32437 0.32469 0.32565 0.32759 0.32808 0.32812 0.32874 0.32900 0.32938 0.32996 0.33015 0.33043 0.33056 0.33106 0.33142 0.33177 0.33189 0.33274 0.33957 0.34125 0.34283 0.34324 0.34394 0.34395 0.34498 0.34577 0.35213 0.35666 0.37852 0.39037 0.40315 0.41281 0.41653 0.44806 0.45378 0.45454 0.48107 0.48697 RFO step: Lambda=-3.54821831D-08. 1 2 0.00063164 0.00000030 0.00000024 0.00000002 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 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 A100 A101 A102 A103 A104 A105 A106 A107 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 D157 D158 2.79666 2.76408 2.65831 2.76533 2.82891 2.80408 2.80329 2.94068 2.94704 2.10080 2.93070 2.93959 2.09990 2.92276 2.09295 2.09605 2.91992 2.08880 2.09493 2.92084 2.09780 2.09325 2.09768 2.09296 2.88996 2.09962 2.91834 2.08804 2.11774 2.91830 2.11915 2.09154 2.92118 2.09340 2.09265 2.92138 2.09269 2.09379 2.09794 2.09108 2.68460 2.67351 2.65864 2.07234 2.67177 2.07086 2.09525 2.08276 2.09967 2.67845 2.06832 2.67780 2.06822 2.07887 2.09351 2.09350 1.96823 2.04920 2.02486 1.98251 1.94659 1.96447 1.99417 1.83778 1.91859 1.86548 1.87480 1.92331 1.96418 1.90070 1.97008 1.86556 1.83407 1.94964 1.91486 1.90829 1.91987 1.90105 1.86825 1.94906 1.89618 1.90844 1.93250 1.90482 1.87110 1.93391 1.90812 1.92153 1.90489 1.92980 1.86412 1.93502 1.91082 1.92006 1.90675 1.92571 1.86407 1.83166 1.95056 1.90516 2.01171 1.87340 1.88791 1.92828 1.90221 1.95158 1.91800 1.89272 1.87012 1.93427 1.95461 1.88942 1.89034 1.92376 1.87053 1.93151 1.89942 1.91045 1.91087 1.93060 1.88001 1.93067 1.91139 1.90075 1.93133 1.91028 1.87844 1.92277 1.90678 1.93063 1.90671 1.92981 1.86607 2.09863 2.12147 2.06308 2.11528 2.07225 2.09563 2.11953 2.07162 2.09183 1.95105 1.85252 1.93965 1.91265 1.89739 1.90998 2.09118 2.12175 2.07022 2.08391 2.08497 2.11430 2.01324 2.17663 2.09328 1.83566 1.94456 1.94479 1.91396 1.91363 1.90992 -2.85932 1.23170 -0.85589 -1.08802 3.11053 1.03539 3.13943 0.00584 3.13545 1.06302 -1.07558 -1.16307 1.04121 3.09411 2.83015 -1.24875 0.80415 2.93184 0.82275 -1.24148 -1.04462 3.12948 1.06525 -2.91368 1.25645 -0.80197 1.04163 -1.07143 -3.12985 -3.05161 -0.83585 1.19047 0.98722 -3.08021 -1.05389 -1.04229 1.17347 -3.08339 3.06466 0.93091 -1.11303 -0.99055 -3.12430 1.11494 1.03308 -1.10067 3.13858 -0.99920 -3.13562 1.11076 3.07153 0.93510 -1.10170 1.06364 -1.07278 -3.10959 2.99332 -1.13643 0.96785 -1.09930 1.05413 -3.12477 0.92743 3.08086 -1.09804 0.97949 -1.12069 3.11980 3.11037 1.01019 -1.03251 -1.13022 3.05278 1.01009 0.98605 -1.11888 3.12093 3.10152 0.99659 -1.04678 -1.12602 3.05224 1.00886 -0.96534 1.14200 -3.09693 1.13676 -3.03908 -0.99483 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-0.00130 -0.00133 0.00031 0.00034 -0.00024 -0.00026 -0.00024 0.00005 -0.00007 -0.00002 -0.00013 -0.00025 -0.00020 0.00004 0.00000 0.00001 0.00022 0.00018 0.00019 -0.00023 -0.00017 -0.00018 -0.00029 -0.00023 -0.00023 -0.00031 -0.00036 -0.00038 -0.00015 -0.00020 -0.00022 -0.00020 -0.00025 -0.00027 0.00018 0.00018 0.00022 0.00010 0.00009 0.00013 0.00012 0.00012 0.00016 0.00007 0.00010 0.00007 0.00007 0.00011 0.00008 0.00012 0.00016 0.00012 0.00050 0.00045 0.00031 0.00052 0.00048 0.00033 0.00050 0.00046 0.00031 0.00007 0.00000 -0.00002 0.00011 0.00004 0.00001 0.00010 0.00003 0.00001 0.00000 -0.00005 -0.00008 0.00007 0.00002 -0.00001 0.00004 -0.00001 -0.00005 -0.00009 -0.00009 -0.00007 0.00000 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 -0.00018 -0.00019 -0.00016 -0.00017 -0.00009 -0.00010 0.00000 0.00005 0.00005 0.00001 0.00006 0.00006 0.00000 0.00005 0.00005 0.00012 0.00004 0.00008 0.00010 0.00001 0.00005 0.00008 -0.00001 0.00003 -0.00016 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 0.00011 0.00009 0.00008 0.00013 0.00012 0.00011 0.00014 0.00012 0.00012 0.00001 -0.00019 0.00002 -0.00018 0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00007 0.00016 0.00014 -0.00003 -0.00003 0.00003 0.00003 0.00006 0.00003 0.00008 0.00006 -0.00002 0.00000 -0.00002 0.00001 2.79664 2.76404 2.65829 2.76531 2.82883 2.80404 2.80328 2.94080 2.94708 2.10079 2.93070 2.93956 2.09989 2.92268 2.09297 2.09606 2.91990 2.08880 2.09494 2.92078 2.09781 2.09327 2.09770 2.09297 2.88997 2.09959 2.91833 2.08803 2.11776 2.91832 2.11917 2.09153 2.92116 2.09341 2.09267 2.92136 2.09269 2.09380 2.09797 2.09108 2.68460 2.67352 2.65860 2.07235 2.67175 2.07086 2.09529 2.08278 2.09972 2.67847 2.06835 2.67783 2.06825 2.07889 2.09353 2.09353 1.96817 2.04922 2.02474 1.98263 1.94671 1.96450 1.99406 1.83785 1.91854 1.86549 1.87486 1.92337 1.96418 1.90070 1.97000 1.86559 1.83405 1.94967 1.91489 1.90822 1.91984 1.90109 1.86824 1.94907 1.89627 1.90840 1.93242 1.90484 1.87110 1.93395 1.90816 1.92154 1.90491 1.92970 1.86411 1.93498 1.91079 1.92011 1.90682 1.92563 1.86409 1.83169 1.95054 1.90529 2.01163 1.87345 1.88781 1.92831 1.90219 1.95158 1.91803 1.89268 1.87012 1.93431 1.95461 1.88943 1.89027 1.92378 1.87054 1.93150 1.89945 1.91042 1.91082 1.93065 1.88001 1.93069 1.91136 1.90073 1.93140 1.91024 1.87843 1.92271 1.90680 1.93063 1.90675 1.92983 1.86605 2.09862 2.12145 2.06311 2.11527 2.07220 2.09570 2.11950 2.07166 2.09183 1.95105 1.85258 1.93965 1.91267 1.89731 1.90998 2.09120 2.12175 2.07020 2.08394 2.08497 2.11427 2.01326 2.17665 2.09325 1.83567 1.94456 1.94478 1.91396 1.91363 1.90991 -2.86001 1.23110 -0.85645 -1.08925 3.10923 1.03406 3.13974 0.00617 3.13521 1.06277 -1.07582 -1.16302 1.04114 3.09409 2.83002 -1.24901 0.80395 2.93188 0.82275 -1.24147 -1.04440 3.12966 1.06544 -2.91391 1.25628 -0.80215 1.04134 -1.07166 -3.13009 -3.05192 -0.83621 1.19009 0.98707 -3.08041 -1.05411 -1.04248 1.17322 -3.08366 3.06484 0.93109 -1.11281 -0.99045 -3.12421 1.11508 1.03320 -1.10055 3.13873 -0.99913 -3.13552 1.11083 3.07160 0.93521 -1.10163 1.06376 -1.07263 -3.10946 2.99382 -1.13598 0.96816 -1.09878 1.05461 -3.12444 0.92793 3.08132 -1.09772 0.97956 -1.12069 3.11978 3.11047 1.01022 -1.03250 -1.13012 3.05282 1.01010 0.98605 -1.11893 3.12085 3.10160 0.99662 -1.04679 -1.12598 3.05223 1.00881 -0.96543 1.14191 -3.09700 1.13676 -3.03909 -0.99482 -3.10090 -0.99356 1.05071 -2.57420 0.56751 1.61989 -1.52158 -0.47639 2.66532 0.99363 -1.10683 3.12589 3.09329 0.99283 -1.05763 -1.15093 3.03180 0.98134 -0.98367 -3.11697 1.11639 1.16691 -0.96639 -3.01622 -3.07500 1.07489 -0.97494 -0.94415 1.15051 -3.08309 1.14951 -3.03901 -0.98943 -3.06453 -0.96987 1.07971 0.93738 -1.15732 3.07679 3.05890 0.96420 -1.08487 -1.15698 3.03150 0.98243 -3.12812 0.00700 0.01336 -3.13471 3.13434 -0.02875 -0.00714 3.11295 -0.00737 -3.14043 3.14079 0.00772 -0.00496 3.13579 -3.12481 0.01594 -3.13907 -0.00510 -0.00576 3.12822 -3.13882 0.01114 0.00363 -3.12959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004014 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.615571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 10 19 22 23 4 11 12 5 6 24 7 10 25 8 26 27 9 28 29 9 30 31 32 33 16 34 13 35 36 14 37 38 15 39 40 15 41 42 43 44 17 18 20 45 21 46 47 48 49 22 50 22 51 52 53 54 1.4799 1.4627 1.4067 1.4633 1.497 1.4839 1.4834 1.5561 1.5595 1.1117 1.5509 1.5556 1.1112 1.5467 1.1075 1.1092 1.5452 1.1053 1.1086 1.5456 1.1101 1.1077 1.11 1.1075 1.5293 1.1111 1.5443 1.1049 1.1207 1.5443 1.1214 1.1068 1.5458 1.1078 1.1074 1.5459 1.1074 1.108 1.1102 1.1066 1.4206 1.4148 1.4069 1.0966 1.4138 1.0958 1.1088 1.1021 1.1111 1.4174 1.0945 1.417 1.0945 1.1001 1.1078 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 A104 A105 A106 A107 10 22 4 4 11 3 3 3 5 5 6 4 4 4 7 7 10 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 1 1 1 5 5 16 3 3 3 13 13 35 3 3 3 14 14 37 11 11 11 15 15 39 12 12 12 15 15 41 13 13 13 14 14 43 10 10 17 16 16 20 16 16 21 1 1 1 47 47 48 17 17 22 18 18 22 2 2 20 2 2 2 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 23 11 12 12 5 6 24 6 24 24 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 5 16 34 16 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 15 41 42 41 42 42 14 43 44 43 44 44 17 18 18 20 45 45 21 46 46 47 48 49 48 49 49 22 50 50 22 51 51 20 21 21 52 53 54 53 54 54 112.7711 117.4105 116.016 113.5895 111.5312 112.5557 114.2575 105.2968 109.9268 106.8841 107.4184 110.1976 112.5392 108.9018 112.8774 106.889 105.0845 111.7061 109.7136 109.3367 110.0002 108.9219 107.0431 111.6728 108.6431 109.3456 110.7242 109.1379 107.2062 110.8049 109.3275 110.0953 109.1421 110.5693 106.806 110.8682 109.4817 110.0115 109.2485 110.3348 106.8033 104.9462 111.7589 109.1576 115.2625 107.3381 108.1695 110.4823 108.9884 111.8172 109.8934 108.4451 107.15 110.8255 111.9911 108.256 108.3084 110.2232 107.1736 110.6672 108.829 109.4605 109.4849 110.615 107.7165 110.6192 109.5143 108.9048 110.6571 109.4508 107.6266 110.1664 109.2503 110.617 109.2465 110.5702 106.9177 120.2425 121.5515 118.206 121.1968 118.7313 120.0709 121.4404 118.6952 119.8531 111.7868 106.1414 111.1339 109.587 108.7127 109.434 119.8158 121.5676 118.6148 119.3991 119.4603 121.1406 115.3503 124.7119 119.9362 105.1754 111.4151 111.4284 109.6618 109.6428 109.4302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 19 19 19 10 10 10 23 23 22 22 22 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 5 5 34 34 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 10 10 18 18 10 10 17 17 16 16 45 45 16 16 46 46 17 17 50 50 18 18 51 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 10 19 19 19 22 22 23 23 23 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 16 34 47 48 49 20 21 52 53 54 5 6 24 5 6 24 13 35 36 13 35 36 14 37 38 14 37 38 7 10 25 7 10 25 7 10 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 1 16 34 1 16 34 1 16 34 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 17 18 17 18 17 18 15 39 40 15 39 40 15 39 40 15 41 42 15 41 42 15 41 42 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 20 45 20 45 21 46 21 46 22 50 22 50 22 51 22 51 2 21 2 21 2 20 2 -163.8272 70.5715 -49.0389 -62.3392 178.22 59.3237 179.8759 0.3343 179.648 60.9067 -61.6265 -66.6393 59.6568 177.2794 162.1556 -71.5484 46.0742 167.9823 47.1404 -71.1313 -59.8522 179.3059 61.0342 -166.9415 71.9893 -45.9497 59.6807 -61.3885 -179.3275 -174.8444 -47.8909 68.2087 56.5633 -176.4832 -60.3836 -59.7186 67.2349 -176.6655 175.592 53.3375 -63.7719 -56.7544 -179.009 63.8816 59.1911 -63.0635 179.8271 -57.2497 -179.6579 63.6419 175.9856 53.5774 -63.1229 60.9422 -61.4661 -178.1663 171.5046 -65.1128 55.454 -62.9855 60.3971 -179.0361 53.1378 176.5204 -62.9128 56.1208 -64.2106 178.7515 178.2109 57.8795 -59.1585 -64.757 174.9116 57.8736 56.4964 -64.1072 178.8159 177.7042 57.1005 -59.9763 -64.516 174.8803 57.8034 -55.31 65.4318 -177.4411 65.1316 -174.1265 -56.9994 -177.665 -56.9231 60.204 -147.4808 32.5267 92.8219 -87.1706 -27.2901 152.7175 56.9305 -63.4197 179.0976 177.2317 56.8815 -60.6012 -65.9436 173.7061 56.2235 -56.3669 -178.5913 63.9599 66.8533 -55.3711 -172.8199 -176.1888 61.5869 -55.8619 -54.0868 65.9273 -176.64 65.8712 -174.1147 -56.682 -175.5755 -55.5614 61.8712 53.7017 -66.3148 176.2825 175.2544 55.2379 -62.1648 -66.2984 173.6851 56.2824 -179.2284 0.412 0.7643 -179.5953 179.5825 -1.6459 -0.4101 178.3615 -0.4198 -179.9298 179.9446 0.4347 -0.2828 179.6692 -179.0404 0.9117 -179.8589 -0.2937 -0.3345 179.2307 -179.8397 0.6384 0.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241467 0.1644834 0.1465191 -9.92904 -9.91744 -9.91087 -9.90764 -9.90718 -9.89426 -9.89094 -9.88923 -9.88889 -9.88847 -9.88442 -9.88424 -9.88373 -9.88369 -9.87943 -9.87756 -9.87590 -9.86845 -0.97260 -0.92682 -0.82890 -0.77402 -0.74511 -0.70847 -0.70047 -0.67787 -0.67265 -0.66753 -0.64670 -0.63267 -0.61490 -0.57124 -0.56722 -0.55333 -0.54220 -0.52997 -0.51852 -0.50195 -0.48926 -0.47860 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-0.14949 -0.02551 -0.03345 -0.00793 -0.09165 -0.15573 -0.11298 0.23773 0.01278 -0.28925 -0.54501 1.68523 -0.16329 0.12587 0.53094 -0.57080 -0.65556 -0.63111 0.05332 -0.08782 0.13672 -0.20411 0.03127 0.02053 0.10956 -0.10024 -0.07458 -0.02264 -0.04577 0.10288 -0.16337 -0.06611 0.08734 0.06996 0.21823 -0.06206 -0.00483 -0.01323 0.10195 -0.08610 0.05718 -0.01049 0.12422 -0.19650 0.15220 -0.08553 0.08546 -0.05547 0.03162 0.39855 -0.18580 -0.00339 -0.00171 -0.17105 -0.05219 0.00500 0.00522 0.01923 -0.00574 0.00131 -0.00281 -0.00132 0.00066 0.00137 -0.00308 0.00199 0.00093 0.00974 0.00106 -0.02464 0.01000 -0.00032 0.05144 0.00496 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 -0.3993 -0.1200 0.1193 0.4337 -119.7868 -139.0391 -143.2029 2.7338 2.8675 -2.6467 14.2228 -5.0295 -9.1933 2.7338 2.8675 -2.6467 -180.3979 1.9388 33.1327 -17.4522 -14.7447 14.4712 -16.5899 5.6076 -1.1212 7.1075 -5911.0020 -2152.1783 -2468.7967 97.0124 -43.9498 45.7279 -277.0844 132.0339 -275.2423 -1505.6321 -1523.7262 -744.9658 -108.1421 42.4120 8.5328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3082580 0.1658423 0.1452320 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= 281 282 283 284 284 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 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= 20100 NPrTT= 100257 LenC2= 17804 LenP2D= 55059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.09D-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= 282 283 284 284 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.124921801887 -984.253679129546 -0.128757327659 -984.538305700398 -0.284626570852 -984.538401232723 -0.000095532324 -984.558123195037 -0.019721962315 -984.559019225269 -0.000896030231 -984.559076700000 -0.000057474731 -984.559086644012 -0.000009944012 -984.559245494067 -0.000158850055 -984.559251678210 -0.000006184143 -984.559249196643 0.000002481567 -984.559252719169 -0.000003522526 -984.559252776819 -0.000000057649 -984.559252777351 -0.000000000532 -984.559252777426 -0.000000000075 -984.559252777360 0.000000000066 -984.559252777 16 9.801291885673e+02 -6.458644486105e+03 2.410701927878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57091947e-01 -4.72081909e-02 4.69396981e-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 8 8 7 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 1 1 1 1 1 0.002071581 -0.008522430 -0.010259282 -0.005345825 0.000674326 0.010637779 0.008351104 -0.008191347 0.007287039 -0.002234868 0.004904554 -0.002493808 0.002861819 -0.001401601 0.008780396 0.001704279 -0.000837146 0.005454590 -0.004623129 0.001683920 -0.008467945 0.002876519 -0.007431353 -0.000656078 -0.002997499 -0.004742149 -0.003007248 0.007573583 0.001027955 -0.008268955 -0.010657256 0.006287122 -0.002433114 -0.008106552 0.007597353 -0.003670346 0.001932740 0.002548839 -0.005187867 -0.002117710 -0.001321441 0.006312211 0.003139232 0.004866081 0.002586342 0.010531880 0.003919155 -0.000901779 0.007700692 0.002804464 0.004482960 -0.001397858 -0.002298576 -0.009196579 -0.002686288 -0.006405016 -0.007831180 0.000718434 -0.000566773 -0.002541797 -0.002588516 -0.000692741 -0.001350120 0.004734584 0.002622081 0.012290615 0.001014676 0.002377736 0.013145349 0.006054150 0.001808230 -0.005043101 -0.005604458 -0.001369848 0.003674315 0.000399629 -0.000904251 0.001988198 -0.000317636 0.000734381 -0.002487981 0.001232725 -0.000323535 0.001162186 0.001253936 -0.000687921 0.001947337 -0.001797797 0.000944409 0.000953390 0.001077662 -0.001516333 -0.000118746 0.002155999 0.001184950 -0.000422893 -0.001038229 -0.001250708 -0.000352214 -0.000889168 -0.005447120 0.002667965 0.001772614 -0.000444199 0.004248530 0.002659443 -0.002497765 0.002097411 0.003945268 -0.002083797 -0.000281833 0.001488275 0.000017482 -0.002357886 -0.001201296 -0.001390220 0.000371687 0.002242145 -0.000375649 -0.001280049 0.000953877 -0.001166862 0.002043407 -0.000433727 -0.000771132 -0.001689704 0.000911161 -0.002535291 -0.000399846 0.000433952 0.001170445 0.000506000 0.001984972 0.000943247 -0.001030094 0.000645364 0.000431069 -0.001453928 -0.006912423 0.006508402 0.003898663 -0.002898051 0.007973815 -0.003763913 0.005483424 0.009687025 0.001754458 -0.001527021 0.000635685 0.004822279 -0.006787772 -0.001882539 -0.002333019 -0.007679887 -0.002144779 -0.002401859 -0.003825513 -0.007285467 -0.004873899 -0.006237242 0.003135264 -0.006556046 0.013145349 0.004412071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.569165300444 -984.569179072358 -0.000013771914 -984.569178988258 0.000000084101 -984.569179141932 -0.000000153675 -984.569179149662 -0.000000007730 -984.569179152165 -0.000000002502 -984.569179152218 -0.000000000054 -984.569179152228 -0.000000000010 -984.569179152 8 9.794117580092e+02 -6.424766215911e+03 2.394121676969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786441 -18.748763 -13.976954 -9.956698 -9.947208 -9.934484 -9.922742 -9.914491 -9.909191 -9.908600 -9.899730 -9.896280 -9.895919 -9.894997 -9.894652 -9.888653 -9.886887 -9.885958 -9.885745 -9.882678 -9.880295 -9.879684 -9.873299 -0.961348 -0.916764 -0.831472 -0.768610 -0.743366 -0.706716 -0.696756 -0.673597 -0.672068 -0.664806 -0.646989 -0.631375 -0.613751 -0.573158 -0.566920 -0.554196 -0.542416 -0.530364 -0.520894 -0.501812 -0.489111 -0.477352 -0.468981 -0.440359 -0.431349 -0.421704 -0.412342 -0.407928 -0.403891 -0.398026 -0.392019 -0.390720 -0.379768 -0.378615 -0.373863 -0.372360 -0.366960 -0.362580 -0.360183 -0.353956 -0.348908 -0.334296 -0.330074 -0.327025 -0.325412 -0.313483 -0.311935 -0.302719 -0.298516 -0.284552 -0.283181 -0.277167 -0.273782 -0.272270 -0.271033 -0.266941 -0.260077 -0.257003 -0.249882 -0.242818 -0.219234 -0.195392 -0.182810 -0.151868 -0.031222 -0.020708 0.048419 0.064542 0.076943 0.082756 0.088988 0.094109 0.095517 0.103418 0.106356 0.107129 0.114540 0.115234 0.119338 0.121222 0.128226 0.130750 0.135307 0.143044 0.146944 0.152906 0.154768 0.160453 0.163872 0.166882 0.170923 0.171910 0.173105 0.176897 0.180187 0.182517 0.185439 0.186665 0.194403 0.195517 0.200233 0.201643 0.203601 0.208713 0.212539 0.216255 0.220280 0.221326 0.224012 0.229211 0.232874 0.234219 0.236204 0.240228 0.244106 0.250431 0.254313 0.262415 0.268240 0.275553 0.283020 0.289175 0.291062 0.297621 0.298693 0.305569 0.307463 0.311241 0.315581 0.322918 0.326384 0.333923 0.343109 0.351382 0.354707 0.359559 0.363013 0.373557 0.374612 0.382762 0.385693 0.391684 0.397304 0.401599 0.406685 0.415597 0.423612 0.425182 0.434150 0.437497 0.440562 0.447676 0.450917 0.459204 0.464493 0.470378 0.474243 0.482061 0.486518 0.496923 0.507594 0.508534 0.517373 0.527719 0.532767 0.540840 0.550147 0.571738 0.582209 0.597468 0.607026 0.620746 0.631475 0.632147 0.639089 0.658748 0.684223 0.695559 0.706136 0.732579 0.751087 0.755932 0.771192 0.792199 0.800820 0.813680 0.829632 0.842650 0.861391 0.874245 0.878437 0.897769 0.903628 0.911214 0.924903 0.934135 0.941339 0.966111 0.970060 0.980455 0.992510 1.002946 1.012755 1.021355 1.041708 1.046182 1.050124 1.061288 1.069497 1.072942 1.081311 1.092179 1.097916 1.105734 1.110271 1.124211 1.128416 1.134281 1.144158 1.148930 1.160030 1.169185 1.176788 1.184874 1.190074 1.207560 1.225158 1.239770 1.250231 1.253001 1.269404 1.287147 1.301646 1.337447 1.353765 1.385452 1.407690 1.438478 1.442606 1.463577 1.495724 1.515325 1.561859 1.684411 1.790532 1.808641 22.322440 22.481610 22.516083 22.524279 22.544965 22.563340 22.590104 22.603529 22.608955 22.623002 22.637759 22.665293 22.678829 22.681573 22.697537 22.715379 22.719053 22.731078 22.750596 22.811325 31.604905 41.565747 41.584995 29.116543 29.117811 22.048355 15.957123 15.958375 15.958082 15.958407 15.958874 15.958169 15.957997 15.954502 15.953645 15.954540 15.954119 15.954489 15.956722 15.958590 15.957554 15.957596 15.958248 15.956920 15.958113 15.956943 2.538722 2.459967 1.662581 1.540163 1.343784 1.423023 1.572881 1.516459 1.493322 1.581140 1.484187 1.602416 1.613562 1.564444 1.464150 1.405141 1.492734 1.483101 1.465114 1.401424 1.181207 1.163502 1.471930 1.107611 1.318319 1.438124 1.091876 1.152970 1.108078 1.249171 1.214206 1.133145 1.049186 1.076657 1.103575 1.181213 1.102839 1.213599 1.311557 1.349456 1.278409 1.259845 1.141540 1.169992 1.401743 1.317643 1.270059 1.510978 1.171022 1.214905 1.220370 1.160668 1.807095 1.527097 1.338832 1.334381 1.530387 1.465695 1.528724 1.733089 1.143619 2.176913 1.715880 1.738741 1.376113 1.635640 1.870813 1.778330 1.167797 1.073027 1.347359 1.179482 1.242180 1.144810 1.229505 1.352776 1.190189 1.144410 1.250423 1.296752 1.208900 1.156585 1.062998 1.099806 1.255487 1.354858 1.503564 1.450194 1.101387 1.391238 1.199851 1.349164 1.195526 1.284635 1.469514 1.298721 1.525030 1.428730 1.297563 1.558726 1.476863 1.448612 1.353451 1.388504 1.462100 1.448879 1.405355 1.328806 1.370519 1.444281 1.361214 1.193128 1.362050 1.404135 1.269884 1.453821 1.441132 1.519414 1.469635 1.453943 1.572913 1.544366 1.307086 1.325801 1.582315 1.504353 1.850849 1.574714 1.571071 1.552645 1.649107 1.558637 1.967659 1.764822 2.019765 1.878897 1.789986 1.660473 1.783120 1.744205 1.758132 1.851278 2.142641 1.541841 2.066552 1.833885 2.462750 1.950689 1.860998 2.053661 1.955908 2.236976 1.966831 2.228613 2.408064 2.164620 1.794017 2.116905 2.070195 2.257559 2.179013 1.981434 2.272254 2.251486 2.039772 2.010583 2.079742 2.068288 2.007689 2.006488 2.383113 2.153937 2.051722 2.600857 2.430445 2.476034 1.932327 2.120306 2.224864 1.827040 2.376301 2.327345 2.114549 2.702712 2.360946 2.004683 2.369869 2.741977 2.846380 2.756161 2.834033 2.736116 2.809186 2.911544 2.884513 2.826289 2.900813 2.971447 3.009981 2.953674 2.848671 3.031703 2.821983 2.940087 2.811080 2.856279 2.594427 2.841245 2.936473 2.821219 2.723277 2.724967 2.738071 2.681061 2.721122 2.759137 2.713405 2.691844 2.726489 2.831305 2.801143 2.765209 2.764136 2.749108 2.851066 2.866190 2.701999 2.763153 2.750272 2.796479 2.748259 2.709231 2.793488 2.900713 3.084741 2.946298 2.853481 2.909415 2.847416 2.883316 3.094189 3.154613 3.338842 3.986418 5.339556 5.285290 57.408279 57.414066 57.391308 57.413494 57.395201 57.410184 57.408884 57.412534 57.402471 57.410950 57.407190 57.399035 57.373659 57.385635 57.369641 57.390581 57.390369 57.392570 57.400634 57.386072 80.071095 105.841493 105.842809 9.794117580092D+02 PT6784S Tue Nov 7 00:24:59 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|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 1.13232 0.85940 0.93702 0.92168 1.31456 1.05436 1.06625 0.44590 0.24150 0.31531 1.13228 0.85938 0.94330 0.89191 0.98635 1.29556 1.16876 0.14535 0.46195 0.37687 1.15946 0.83072 0.82488 0.84516 1.01063 1.08700 0.89173 0.16300 0.28830 0.03886 1.17439 0.81398 0.72516 0.59716 0.86894 0.82085 0.88801 0.07477 -0.00606 0.08243 1.17433 0.81392 0.72245 0.59840 0.87690 0.86200 0.87988 0.13874 -0.02747 0.07081 1.17425 0.81415 0.72063 0.63638 0.89035 0.86989 0.91308 0.15688 0.08254 0.20645 1.17424 0.81415 0.71868 0.64567 0.88970 0.86151 0.92432 0.14119 0.06666 0.22374 1.17428 0.81421 0.72220 0.62660 0.89534 0.88774 0.88038 0.14709 0.14475 0.11323 1.17428 0.81421 0.72164 0.63020 0.89672 0.88853 0.87928 0.15297 0.12803 0.13669 1.17441 0.81382 0.73526 0.66310 0.89837 0.92856 0.73401 0.07790 0.15850 0.03020 1.17432 0.81417 0.72901 0.64387 0.84032 0.89530 0.89576 0.11163 0.11746 0.15139 1.17434 0.81416 0.73087 0.63406 0.92921 0.89986 0.79700 0.19875 0.13818 0.05539 1.17428 0.81420 0.72309 0.62620 0.91422 0.87837 0.87217 0.17084 0.13885 0.10063 1.17428 0.81420 0.72335 0.62444 0.88658 0.87775 0.90001 0.12020 0.12258 0.16299 1.17428 0.81427 0.72452 0.60616 0.88326 0.91470 0.86594 0.13898 0.20281 0.07694 1.17431 0.81389 0.75142 0.39390 0.90625 0.79809 0.91621 -0.16856 0.17683 -0.16352 1.17435 0.81394 0.75175 0.54614 0.94013 0.76768 0.92288 0.16926 0.24364 0.07964 1.17434 0.81393 0.74829 0.56078 0.91398 0.76653 0.95020 0.02332 0.22182 0.18733 1.17432 0.81425 0.75087 0.65658 0.94647 0.74683 0.96222 0.18540 0.07741 0.20701 1.17431 0.81406 0.74770 0.54703 0.90437 0.79577 0.94440 0.02849 0.23750 0.19092 1.17426 0.81407 0.74288 0.52960 0.93997 0.81945 0.90399 0.16589 0.28846 0.03004 1.17444 0.81399 0.77817 0.30257 0.84228 0.82292 0.88366 -0.08354 0.17304 -0.02931 1.17432 0.81428 0.75141 0.67864 0.73424 0.95414 0.96478 0.08332 0.17593 0.20927 0.51172 0.26011 0.51163 0.26631 0.51748 0.27714 0.51652 0.27236 0.51180 0.25932 0.51477 0.26704 0.51457 0.29011 0.51616 0.28806 0.51490 0.29063 0.51607 0.28715 0.51227 0.26576 0.51647 0.27092 0.51569 0.29742 0.51554 0.29902 0.51559 0.27649 0.51223 0.28718 0.51534 0.29214 0.51533 0.29234 0.51240 0.28574 0.51461 0.29233 0.51635 0.27173 0.51569 0.20978 0.51408 0.22173 0.51810 0.26186 0.51748 0.25673 0.51970 0.27854 0.51577 0.22928 0.52042 0.23510 0.51467 0.24276 0.51736 0.26112 0.51736 0.26141 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 O O N 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 H H H H H -0.288320 -0.261727 -0.139748 -0.039630 -0.109952 -0.464594 -0.459859 -0.405837 -0.422540 -0.214121 -0.373235 -0.371836 -0.412849 -0.406370 -0.401857 0.401184 -0.409410 -0.360516 -0.521375 -0.384540 -0.408605 0.321793 -0.540330 0.228163 0.222062 0.205380 0.211116 0.228885 0.218190 0.195317 0.195778 0.194467 0.196778 0.221978 0.212610 0.186881 0.185440 0.207920 0.200598 0.192515 0.192327 0.201861 0.193053 0.211919 0.274525 0.264183 0.220037 0.225783 0.201756 0.254946 0.244482 0.242567 0.221523 0.221236 0.00000 -9.93448 -9.92274 -9.91449 -9.90919 -9.90860 -9.89973 -9.89628 -9.89592 -9.89500 -9.89465 -9.88865 -9.88689 -9.88596 -9.88575 -9.88268 -9.88029 -9.87968 -9.87330 -0.96135 -0.91676 -0.83147 -0.76861 -0.74337 -0.70672 -0.69676 -0.67360 -0.67207 -0.66481 -0.64699 -0.63138 -0.61375 -0.57316 -0.56692 -0.55420 -0.54242 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0.000002640 0.000006823 0.000001750 0.000004416 -0.000011598 -0.000006500 -0.000000952 0.000005599 0.000004460 -0.000002016 0.000000093 0.000001026 0.000000470 -0.000003130 -0.000007636 0.000003989 0.000006174 -0.000005366 0.000006373 -0.000006204 0.000004995 -0.000008121 -0.000008134 0.000014482 -0.000000670 -0.000002290 0.000006303 0.000003963 -0.000002950 0.000007784 0.000004167 0.000001941 0.000002106 0.000000959 0.000002348 -0.000002207 -0.000004309 0.000003230 0.000007965 0.000001528 0.000001463 0.000000624 -0.000007414 -0.000002009 0.000007218 -0.000005974 0.000000398 -0.000000538 0.000003367 -0.000003237 0.000006815 -0.000002613 -0.000003692 0.000003062 0.000005919 -0.000006582 -0.000008576 -0.000002875 0.000001682 -0.000002941 -0.000011486 0.000007902 0.000006451 0.000006615 0.000011017 -0.000007668 0.000011385 0.000015520 0.000015893 -0.000003787 0.000000437 0.000007050 -0.000010853 -0.000003294 -0.000007728 -0.000008087 -0.000002638 -0.000004298 -0.000000535 -0.000007281 -0.000013895 -0.000003367 0.000004417 -0.000015160 286.2194999999998 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000203059 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6985.inp" -scrdir="/scratch/" chk=000203059-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203059 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000550 0.000099 0.070256 0.023533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.389180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.6636336208 292 676 292 87 87 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 C20H31NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,19,15,9,8,13,14,7,6,17,18,20,21,11,12,16,22,5,4,10,3,2,1/E:(6,7)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,16.3,17.3/rA:54OONCCCCCCCCCCCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s5;s3;s3;s11;s12;s13s14;s10;s16;s16;s1;s17;s18;s2s20s21;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3082580 0.1658423 0.1452320 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= 20100 NPrTT= 100257 LenC2= 17804 LenP2D= 55059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.09D-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= 281 283 283 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.155572795756 -984.277563764353 -0.121990968597 -984.548578505921 -0.271014741568 -984.547973167851 0.000605338070 -984.568506476038 -0.020533308187 -984.569381138910 -0.000874662872 -984.569444016047 -0.000062877138 -984.569454627353 -0.000010611305 -984.569283676053 0.000170951299 -984.569290159791 -0.000006483738 -984.569287974312 0.000002185479 -984.569291027140 -0.000003052829 -984.569291057669 -0.000000030529 -984.569291058368 -0.000000000699 -984.569291058459 -0.000000000091 -984.569291058430 0.000000000029 -984.569291058 16 9.794114194691e+02 -6.424765832549e+03 2.394121488401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.32D+02 9.01D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 8.52D+01 2.33D+00. 162 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.24D-01 5.56D-02. 162 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.28D-05 1.13D-03. 78 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 9.75D-09 8.63D-06. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 5.10D-13 4.23D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 8.66D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 732 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.573 -0.030 223.554 14.311 9.092 190.557 418.981 2.489 388.815 37.889 41.693 313.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11833.800S Tue Nov 7 01:14:33 2017 -18.78645 -18.74877 -13.97698 -9.95669 -9.94721 -9.93449 -9.92274 -9.91450 -9.90919 -9.90861 -9.89972 -9.89627 -9.89591 -9.89499 -9.89465 -9.88867 -9.88689 -9.88596 -9.88574 -9.88269 -9.88030 -9.87969 -9.87331 -0.96135 -0.91677 -0.83148 -0.76860 -0.74338 -0.70672 -0.69676 -0.67360 -0.67207 -0.66481 -0.64699 -0.63137 -0.61375 -0.57316 -0.56692 -0.55420 -0.54241 -0.53036 -0.52090 -0.50181 -0.48911 -0.47735 -0.46898 -0.44037 -0.43135 -0.42170 -0.41235 -0.40793 -0.40389 -0.39803 -0.39202 -0.39072 -0.37977 -0.37862 -0.37387 -0.37236 -0.36696 -0.36258 -0.36018 -0.35396 -0.34891 -0.33429 -0.33007 -0.32702 -0.32541 -0.31348 -0.31194 -0.30272 -0.29851 -0.28455 -0.28318 -0.27717 -0.27378 -0.27227 -0.27103 -0.26694 -0.26008 -0.25700 -0.24989 -0.24282 -0.21923 -0.19540 -0.18280 -0.15188 -0.03121 -0.02070 0.04841 0.06454 0.07693 0.08275 0.08898 0.09410 0.09552 0.10342 0.10636 0.10713 0.11454 0.11523 0.11934 0.12123 0.12823 0.13075 0.13531 0.14304 0.14695 0.15290 0.15477 0.16045 0.16387 0.16689 0.17092 0.17191 0.17310 0.17690 0.18019 0.18252 0.18544 0.18666 0.19438 0.19552 0.20023 0.20164 0.20360 0.20871 0.21254 0.21626 0.22029 0.22132 0.22401 0.22921 0.23287 0.23420 0.23620 0.24023 0.24411 0.25043 0.25431 0.26241 0.26823 0.27555 0.28301 0.28918 0.29107 0.29764 0.29869 0.30558 0.30747 0.31125 0.31559 0.32293 0.32639 0.33394 0.34312 0.35137 0.35471 0.35957 0.36301 0.37358 0.37461 0.38277 0.38570 0.39170 0.39729 0.40162 0.40669 0.41560 0.42360 0.42519 0.43413 0.43748 0.44055 0.44766 0.45091 0.45920 0.46449 0.47036 0.47423 0.48206 0.48651 0.49692 0.50759 0.50852 0.51735 0.52773 0.53276 0.54084 0.55016 0.57175 0.58220 0.59748 0.60702 0.62073 0.63143 0.63212 0.63914 0.65872 0.68420 0.69551 0.70612 0.73257 0.75108 0.75593 0.77121 0.79221 0.80084 0.81366 0.82962 0.84265 0.86139 0.87423 0.87843 0.89775 0.90362 0.91121 0.92491 0.93413 0.94132 0.96610 0.97005 0.98045 0.99252 1.00295 1.01277 1.02136 1.04170 1.04618 1.05011 1.06129 1.06951 1.07293 1.08131 1.09217 1.09793 1.10575 1.11028 1.12421 1.12843 1.13428 1.14417 1.14893 1.16003 1.16920 1.17679 1.18487 1.19007 1.20756 1.22516 1.23977 1.25023 1.25301 1.26942 1.28716 1.30164 1.33744 1.35377 1.38542 1.40769 1.43847 1.44260 1.46357 1.49571 1.51532 1.56182 1.68437 1.79053 1.80864 22.32245 22.48160 22.51609 22.52427 22.54496 22.56334 22.59011 22.60353 22.60895 22.62300 22.63775 22.66529 22.67883 22.68157 22.69753 22.71538 22.71905 22.73107 22.75060 22.81133 31.60488 41.56574 41.58499 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 O O N 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 H H H H H -0.288619 -0.268375 -0.135549 -0.031222 -0.102291 -0.455754 -0.454313 -0.396085 -0.411173 -0.219448 -0.378441 -0.369257 -0.403585 -0.400802 -0.398568 0.409333 -0.404464 -0.371369 -0.516979 -0.365796 -0.378969 0.312641 -0.537484 0.215885 0.214726 0.204342 0.204841 0.226952 0.212173 0.191292 0.195138 0.190626 0.196243 0.220811 0.215729 0.179384 0.176420 0.210872 0.198054 0.191135 0.192050 0.198185 0.188933 0.212754 0.262378 0.255658 0.220892 0.226501 0.198012 0.247629 0.236802 0.243245 0.219660 0.219246 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 O O N C C C C C C C C C C C C C C C C C C C C -0.288619 -0.268375 -0.135549 0.184663 0.112436 -0.046571 -0.015188 -0.009656 -0.024304 0.001363 0.016672 0.018035 -0.014397 -0.010567 0.003119 0.409333 -0.142086 -0.115711 0.128426 -0.118167 -0.142167 0.312641 0.144668 0.00000 -1.73315380e-01 7.03714326e-03 -9.20957070e-02 2.63573290e+02 -2.99571412e-02 2.23554425e+02 1.43106669e+01 9.09190060e+00 1.90557128e+02 -6.0302 -0.0002 0.0005 0.0009 5.8756 13.9109 27.5277 36.0561 49.0525 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 27.4207 35.8424 48.9925 55.9546 65.2284 85.4185 97.6446 104.5872 121.7154 133.8922 143.3014 168.3493 183.2927 207.9347 213.2442 226.2341 242.4016 257.8493 265.5004 292.9923 297.7376 318.9031 351.6964 364.9453 368.5948 416.1676 419.8859 433.7206 448.8716 456.2132 472.8195 486.9408 513.1475 525.3530 549.9505 626.6780 628.3486 651.7838 719.6181 751.4867 759.0296 785.7106 803.2705 806.7245 822.2264 839.8414 844.3385 853.2689 857.6360 859.1896 881.8569 906.7573 913.1346 930.3395 957.3230 958.0197 963.3589 980.0091 989.2809 998.8153 1004.3769 1031.8554 1037.8325 1045.7217 1057.6373 1065.8041 1069.7066 1096.5682 1104.0646 1108.4784 1111.5700 1116.3123 1117.6545 1120.8151 1130.3801 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