Gaussian 09 GINC-KIMIK2024 CBGUSER 000125310 EM64L-G09RevD.01 18-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 292.24879999999985 0 1 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7620.inp" -scrdir="/scratch/" chk=000125310.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 000125310 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 7 35 6 8 36 4 7 25 26 8 27 28 9 11 29 10 12 30 31 32 33 34 13 37 38 14 39 40 41 42 43 44 45 46 15 17 16 18 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.4562 1.4579 1.0199 1.456 1.4582 1.0199 1.5322 1.5302 1.0978 1.0977 1.5286 1.0971 1.0972 1.5396 1.5288 1.0986 1.5397 1.5288 1.0986 1.0941 1.0974 1.0971 1.094 1.5099 1.0993 1.0959 1.5099 1.0992 1.0959 1.0958 1.0942 1.0967 1.0958 1.0942 1.0966 1.3949 1.3951 1.3949 1.3949 1.3948 1.0866 1.3948 1.0867 1.3949 1.0868 1.3949 1.0869 1.3947 1.0861 1.3947 1.0861 1.3949 1.086 1.3949 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 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 5 5 7 6 6 8 4 4 4 7 7 25 3 3 3 8 8 27 1 1 1 9 9 11 2 2 2 10 10 12 1 1 1 3 3 31 2 2 2 4 4 33 5 5 5 13 13 37 6 6 6 14 14 39 5 5 5 41 41 42 6 6 6 44 44 45 9 9 15 10 10 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 35 35 8 36 36 7 25 26 25 26 26 8 27 28 27 28 28 9 11 29 11 29 29 10 12 30 12 30 30 3 31 32 31 32 32 4 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 15 17 17 16 18 18 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 110.9056 110.2309 108.574 110.904 110.1566 108.6248 113.5478 109.0169 109.0758 109.1256 109.1503 106.6981 111.0469 109.2515 109.4024 109.932 109.9407 107.1826 109.5182 108.3379 110.1763 112.5277 109.721 106.5085 109.5213 108.3438 110.1663 112.5241 109.7127 106.5213 112.3568 111.4529 109.916 107.1338 108.4504 107.3402 110.341 110.1598 111.7214 109.055 107.7569 107.7135 113.607 110.0181 111.805 108.8149 107.1544 105.0329 113.6103 110.0267 111.7575 108.817 107.1861 105.0357 111.6406 111.5414 111.0511 108.3933 107.7382 106.2419 111.6449 111.5383 111.0467 108.3956 107.7413 106.2399 120.006 120.0057 119.9883 120.0029 120.0103 119.9868 120.008 120.7993 119.1921 120.0092 120.8067 119.1835 120.0004 120.6764 119.323 120.0027 120.6771 119.3199 119.9981 120.0045 119.9974 120.0022 120.0038 119.994 119.9966 120.0119 119.9914 119.9986 120.0044 119.997 120.0086 119.9944 119.997 120.0005 120.0055 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 35 35 35 5 5 5 35 35 35 8 8 8 36 36 36 6 6 6 36 36 36 7 7 7 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 11 11 11 29 29 29 1 1 1 9 9 9 29 29 29 2 2 2 12 12 12 30 30 30 2 2 2 10 10 10 30 30 30 5 5 37 37 38 38 6 6 39 39 40 40 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 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 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 11 29 9 11 29 3 31 32 3 31 32 10 12 30 10 12 30 4 33 34 4 33 34 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42 43 14 39 40 14 39 40 14 39 40 44 45 46 44 45 46 44 45 46 15 17 15 17 15 17 16 18 16 18 16 18 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 56 76.5579 -160.3677 -44.2175 -163.1659 -40.0915 76.0587 -179.5557 -59.2986 59.5812 59.1879 179.445 -61.6752 76.5665 -160.3578 -44.1943 -163.1436 -40.0679 76.0956 -179.5561 59.9785 -59.7008 59.2474 -61.2179 179.1028 178.8766 57.4571 -59.5925 56.9901 -64.4294 178.521 -59.1623 179.4182 62.3686 179.8953 57.1693 -58.4024 -58.2787 178.9954 63.4237 57.9756 -64.7503 179.678 -179.6394 -58.5137 58.1406 -58.6195 62.5061 179.1605 59.1454 -179.729 -63.0746 -178.3293 59.4067 -56.894 61.113 -61.1511 -177.4517 -57.2778 -179.5419 64.1574 -66.4461 172.1162 53.8133 54.7881 -66.6497 175.0474 175.0499 53.6122 -64.6907 -178.3259 59.3985 -56.8824 61.109 -61.1666 -177.4475 -57.2901 -179.5657 64.1534 -66.4442 172.1144 53.819 54.7957 -66.6457 175.0589 175.0536 53.6122 -64.6832 -89.9696 90.0002 32.9577 -147.0725 146.0333 -33.9968 -89.9704 89.9996 32.9719 -147.0581 146.0678 -33.9622 179.9937 -0.3088 0.0239 179.7213 -179.983 -0.1336 -0.0132 179.8363 179.9853 -0.3114 0.0153 179.7186 -179.9847 -0.1392 -0.0147 179.8308 -0.0252 179.9361 -179.7275 0.2338 -0.012 179.9338 -179.7201 0.2257 0.0038 179.9615 -179.8477 0.11 0.0108 179.9604 -179.8368 0.1128 0.0158 -179.9919 -179.9456 0.0468 0.0081 179.9989 -179.9377 0.0531 -0.0051 -179.9974 -179.9628 0.0449 -0.0075 -179.9983 -179.9571 0.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 15016 LenP2D= 45595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.00D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00204 0.00246 0.00309 0.00332 0.00377 0.00385 0.00434 0.00571 0.00643 0.00920 0.00924 0.00952 0.01532 0.01547 0.02119 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.02161 0.02165 0.02185 0.02334 0.02366 0.03520 0.03549 0.03993 0.04110 0.04192 0.04302 0.04313 0.04531 0.04813 0.04822 0.04846 0.05228 0.05443 0.05459 0.05542 0.05555 0.05564 0.05573 0.05638 0.05647 0.05771 0.05990 0.08204 0.08350 0.08811 0.09192 0.09247 0.09372 0.12014 0.12053 0.12201 0.12223 0.12564 0.12737 0.12901 0.13033 0.15778 0.15967 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16024 0.16046 0.16118 0.16590 0.17388 0.17865 0.18694 0.21505 0.21835 0.21882 0.21976 0.21997 0.22000 0.22006 0.22032 0.22119 0.22570 0.23201 0.23468 0.23521 0.24982 0.25168 0.26888 0.27713 0.28566 0.29341 0.29468 0.29594 0.29769 0.30481 0.31392 0.31854 0.33492 0.33765 0.33821 0.33840 0.33908 0.33936 0.33971 0.33990 0.34010 0.34033 0.34058 0.34119 0.34143 0.34152 0.34172 0.34306 0.34338 0.34348 0.34422 0.34672 0.35149 0.35181 0.35195 0.35202 0.35266 0.35269 0.35272 0.35275 0.35278 0.35375 0.37218 0.37496 0.37895 0.40290 0.42164 0.42187 0.42503 0.42553 0.44352 0.44420 0.46287 0.46425 0.46468 0.46475 0.46484 0.46497 0.46582 0.48871 RFO step: Lambda=-4.14161819D-09. 1 2 0.00059214 0.00000015 0.00000007 0.00000000 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 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 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 2.80413 2.79383 1.94599 2.80432 2.79381 1.94592 2.91919 2.91221 2.10038 2.09249 2.91228 2.10039 2.09228 2.95517 2.91110 2.11738 2.95497 2.91108 2.11711 2.09299 2.11983 2.11970 2.09291 2.87270 2.08942 2.09194 2.87267 2.08953 2.09200 2.09075 2.08419 2.09194 2.09078 2.08415 2.09194 2.68145 2.68494 2.68154 2.68490 2.67233 2.07338 2.67225 2.07339 2.66934 2.07435 2.66941 2.07437 2.67174 2.07150 2.67175 2.07148 2.67368 2.07162 2.67368 2.07162 2.07092 2.07092 2.02793 1.93941 1.93492 2.02846 1.94030 1.93512 1.96676 1.90670 1.92426 1.90654 1.89622 1.86024 1.96790 1.90652 1.92403 1.90614 1.89618 1.85988 1.91831 1.90712 1.93468 1.94255 1.87174 1.88928 1.91725 1.90721 1.93490 1.94341 1.87207 1.88887 1.93869 1.89971 1.96074 1.90072 1.90545 1.85591 1.93804 1.96109 1.89901 1.90602 1.90130 1.85579 1.97767 1.87754 1.88543 1.93958 1.91327 1.86616 1.97894 1.87728 1.88491 1.93934 1.91343 1.86565 1.92057 1.93498 1.93889 1.89386 1.89022 1.88394 1.92098 1.93513 1.93860 1.89361 1.89027 1.88386 2.11815 2.10240 2.06241 2.11759 2.10299 2.06238 2.11277 2.08024 2.09017 2.11287 2.08025 2.09006 2.11269 2.08198 2.08845 2.11262 2.08214 2.08836 2.09674 2.09206 2.09438 2.09668 2.09209 2.09442 2.09692 2.09299 2.09327 2.09699 2.09295 2.09324 2.08484 2.09934 2.09900 2.08483 2.09938 2.09896 1.38554 -2.76127 -0.68056 -2.66389 -0.52751 1.55320 3.11125 -1.07936 0.97123 0.87529 2.96787 -1.26473 1.39328 -2.75308 -0.67269 -2.65456 -0.51774 1.56265 3.12964 0.98911 -1.06110 0.89176 -1.24877 2.98421 -3.13177 1.02873 -1.00934 1.02884 -1.09384 -3.13190 -1.00990 -3.13258 1.11254 -3.10754 1.08367 -0.93588 -0.98488 -3.07686 1.18678 1.03794 -1.05404 -3.07359 -3.09735 -0.92528 1.09475 -0.97445 1.19762 -3.06553 1.04770 -3.06342 -1.04338 -2.97368 1.15846 -0.85040 1.19426 -0.95680 -2.96566 -0.86913 -3.02018 1.25414 -0.99152 -3.08672 1.10166 1.13026 -0.96493 -3.05974 -3.10013 1.08786 -1.00695 -2.97850 1.15329 -0.85458 1.18947 -0.96192 -2.96980 -0.87410 -3.02549 1.24982 -0.99078 -3.08603 1.10254 1.13029 -0.96497 -3.05957 -3.09946 1.08847 -1.00614 -1.83597 1.28259 0.28054 -2.88408 2.33961 -0.82501 -1.83167 1.28714 0.28524 -2.87914 2.34362 -0.82075 3.11866 -0.02821 -0.00042 3.13590 -3.11712 0.03652 0.00217 -3.12738 3.11929 -0.02780 -0.00004 3.13606 -3.11777 0.03612 0.00175 -3.12755 -0.00237 3.13666 -3.13866 0.00037 -0.00249 3.13658 -3.13856 0.00051 -0.00113 -3.13728 3.12837 -0.00778 -0.00094 -3.13694 3.12831 -0.00768 0.00340 3.13960 -3.13562 0.00058 0.00329 3.13952 -3.13578 0.00046 -0.00168 -3.13788 3.13447 -0.00173 -0.00160 -3.13783 3.13440 -0.00183 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00003 0.00007 -0.00001 0.00000 0.00004 0.00039 0.00041 0.00042 0.00038 0.00039 0.00040 0.00037 0.00038 0.00039 0.00013 0.00010 0.00013 0.00010 0.00014 0.00011 0.00050 0.00042 0.00048 0.00040 0.00052 0.00044 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00009 0.00001 -0.00001 0.00005 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 2.80411 2.79384 1.94599 2.80432 2.79385 1.94592 2.91916 2.91223 2.10037 2.09250 2.91229 2.10039 2.09228 2.95520 2.91110 2.11735 2.95502 2.91105 2.11708 2.09298 2.11982 2.11968 2.09290 2.87269 2.08942 2.09194 2.87265 2.08953 2.09199 2.09075 2.08419 2.09194 2.09078 2.08415 2.09194 2.68144 2.68494 2.68153 2.68490 2.67234 2.07337 2.67225 2.07338 2.66934 2.07435 2.66941 2.07437 2.67174 2.07149 2.67175 2.07148 2.67368 2.07162 2.67368 2.07162 2.07092 2.07092 2.02786 1.93942 1.93489 2.02840 1.94033 1.93507 1.96674 1.90673 1.92428 1.90655 1.89620 1.86023 1.96791 1.90653 1.92403 1.90614 1.89617 1.85988 1.91829 1.90714 1.93466 1.94255 1.87171 1.88932 1.91723 1.90723 1.93489 1.94341 1.87204 1.88891 1.93873 1.89973 1.96072 1.90067 1.90544 1.85593 1.93803 1.96106 1.89903 1.90603 1.90127 1.85583 1.97765 1.87754 1.88541 1.93960 1.91332 1.86614 1.97892 1.87727 1.88486 1.93935 1.91351 1.86564 1.92056 1.93502 1.93892 1.89383 1.89024 1.88389 1.92096 1.93517 1.93862 1.89359 1.89029 1.88381 2.11814 2.10240 2.06242 2.11759 2.10298 2.06239 2.11276 2.08025 2.09016 2.11286 2.08026 2.09005 2.11268 2.08200 2.08844 2.11261 2.08215 2.08836 2.09674 2.09207 2.09438 2.09668 2.09210 2.09441 2.09691 2.09299 2.09326 2.09698 2.09296 2.09323 2.08484 2.09933 2.09900 2.08484 2.09937 2.09896 1.38577 -2.76104 -0.68028 -2.66374 -0.52737 1.55340 3.11136 -1.07927 0.97134 0.87546 2.96801 -1.26455 1.39366 -2.75271 -0.67227 -2.65428 -0.51747 1.56298 3.12958 0.98906 -1.06119 0.89177 -1.24876 2.98418 -3.13187 1.02862 -1.00945 1.02873 -1.09396 -3.13203 -1.01003 -3.13272 1.11239 -3.10784 1.08335 -0.93619 -0.98516 -3.07716 1.18649 1.03765 -1.05435 -3.07388 -3.09758 -0.92555 1.09452 -0.97467 1.19736 -3.06575 1.04748 -3.06368 -1.04360 -2.97329 1.15884 -0.84999 1.19463 -0.95643 -2.96525 -0.86879 -3.01985 1.25451 -0.99127 -3.08646 1.10193 1.13050 -0.96469 -3.05948 -3.09990 1.08809 -1.00670 -2.97847 1.15333 -0.85450 1.18949 -0.96190 -2.96973 -0.87411 -3.02549 1.24986 -0.99038 -3.08563 1.10296 1.13067 -0.96457 -3.05917 -3.09909 1.08885 -1.00575 -1.83584 1.28270 0.28067 -2.88398 2.33975 -0.82490 -1.83117 1.28756 0.28571 -2.87874 2.34414 -0.82032 3.11864 -0.02824 -0.00041 3.13589 -3.11710 0.03654 0.00216 -3.12739 3.11923 -0.02789 -0.00002 3.13605 -3.11772 0.03618 0.00172 -3.12756 -0.00237 3.13667 -3.13865 0.00039 -0.00248 3.13659 -3.13853 0.00054 -0.00113 -3.13727 3.12837 -0.00777 -0.00092 -3.13692 3.12832 -0.00768 0.00340 3.13962 -3.13563 0.00059 0.00328 3.13954 -3.13578 0.00047 -0.00168 -3.13790 3.13446 -0.00176 -0.00160 -3.13787 3.13440 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002701 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383594e-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 R57 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 7 35 6 8 36 4 7 25 26 8 27 28 9 11 29 10 12 30 31 32 33 34 13 37 38 14 39 40 41 42 43 44 45 46 15 17 16 18 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.4839 1.4784 1.0298 1.484 1.4784 1.0297 1.5448 1.5411 1.1115 1.1073 1.5411 1.1115 1.1072 1.5638 1.5405 1.1205 1.5637 1.5405 1.1203 1.1076 1.1218 1.1217 1.1075 1.5202 1.1057 1.107 1.5202 1.1057 1.107 1.1064 1.1029 1.107 1.1064 1.1029 1.107 1.419 1.4208 1.419 1.4208 1.4141 1.0972 1.4141 1.0972 1.4126 1.0977 1.4126 1.0977 1.4138 1.0962 1.4138 1.0962 1.4149 1.0963 1.4149 1.0963 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 4 4 4 7 7 25 3 3 3 8 8 27 1 1 1 9 9 11 2 2 2 10 10 12 1 1 1 3 3 31 2 2 2 4 4 33 5 5 5 13 13 37 6 6 6 14 14 39 5 5 5 41 41 42 6 6 6 44 44 45 9 9 15 10 10 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 35 35 8 36 36 7 25 26 25 26 26 8 27 28 27 28 28 9 11 29 11 29 29 10 12 30 12 30 30 3 31 32 31 32 32 4 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 15 17 17 16 18 18 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 116.1921 111.1197 110.8625 116.222 111.171 110.8744 112.6872 109.2461 110.2522 109.2367 108.6457 106.5837 112.7521 109.2355 110.2388 109.2138 108.6434 106.5632 109.911 109.2698 110.8489 111.3001 107.2425 108.248 109.8501 109.2752 110.8613 111.3491 107.2616 108.2243 111.0788 108.8453 112.3421 108.9032 109.1742 106.3359 111.0415 112.3624 108.8054 109.2068 108.9364 106.329 113.3122 107.5751 108.0274 111.1299 109.6226 106.9232 113.3849 107.5605 107.9973 111.1158 109.6315 106.8938 110.0406 110.8659 111.0905 108.51 108.3019 107.942 110.0643 110.8748 111.0738 108.4957 108.3045 107.937 121.3612 120.4586 118.1675 121.3291 120.4927 118.1658 121.0526 119.1889 119.7578 121.0584 119.1894 119.7514 121.0482 119.2886 119.6596 121.0441 119.2977 119.6545 120.1345 119.866 119.9993 120.1308 119.8678 120.0012 120.1444 119.9195 119.9353 120.1484 119.9171 119.9336 119.4524 120.2832 120.2637 119.4521 120.2856 120.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 35 35 35 5 5 5 35 35 35 8 8 8 36 36 36 6 6 6 36 36 36 7 7 7 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 11 11 11 29 29 29 1 1 1 9 9 9 29 29 29 2 2 2 12 12 12 30 30 30 2 2 2 10 10 10 30 30 30 5 5 37 37 38 38 6 6 39 39 40 40 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 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 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 11 29 9 11 29 3 31 32 3 31 32 10 12 30 10 12 30 4 33 34 4 33 34 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42 43 14 39 40 14 39 40 14 39 40 44 45 46 44 45 46 44 45 46 15 17 15 17 15 17 16 18 16 18 16 18 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 79.3854 -158.2092 -38.9933 -152.6297 -30.2242 88.9916 178.2615 -61.8427 55.6475 50.1504 170.0462 -72.4636 79.8293 -157.74 -38.5424 -152.0951 -29.6644 89.5332 179.3151 56.6716 -60.7966 51.0943 -71.5492 170.9827 -179.4374 58.9417 -57.8307 58.9484 -62.6726 -179.4449 -57.8629 -179.4839 63.7438 -178.0491 62.0896 -53.6221 -56.4295 -176.2908 67.9975 59.4696 -60.3918 -176.1035 -177.465 -53.0148 62.7247 -55.8318 68.6184 -175.6421 60.029 -175.5208 -59.7812 -170.3791 66.3747 -48.7246 68.4258 -54.8204 -169.9197 -49.7977 -173.0438 71.8569 -56.8099 -176.8558 63.1204 64.7593 -55.2866 -175.3104 -177.6245 62.3296 -57.6941 -170.6553 66.0789 -48.9636 68.1517 -55.1142 -170.1567 -50.0822 -173.3481 71.6094 -56.7675 -176.8168 63.171 64.7608 -55.2884 -175.3007 -177.586 62.3647 -57.6475 -105.1935 73.4871 16.0739 -165.2454 134.0497 -47.2697 -104.9472 73.7477 16.3429 -164.9623 134.2794 -47.0257 178.6858 -1.6163 -0.0241 179.6738 -178.5978 2.0923 0.1242 -179.1857 178.7221 -1.5928 -0.0022 179.6829 -178.635 2.0693 0.1004 -179.1953 -0.1355 179.7173 -179.8317 0.0211 -0.1427 179.7128 -179.826 0.0295 -0.065 -179.7529 179.2423 -0.4455 -0.0541 -179.7335 179.239 -0.4403 0.195 179.8859 -179.6577 0.0333 0.1886 179.8814 -179.6667 0.0261 -0.0961 -179.787 179.5918 -0.0992 -0.0915 -179.7844 179.5877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 292.24879999999985 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110268 0.0457054 0.0449230 -9.90556 -9.90148 -9.90146 -9.89618 -9.89614 -9.89580 -9.89579 -9.89463 -9.89461 -9.89325 -9.89321 -9.89216 -9.89213 -9.88413 -9.88352 -9.88351 -9.88347 -9.87532 -9.87522 -0.83687 -0.83550 -0.78130 -0.78118 -0.72633 -0.71277 -0.69933 -0.67510 -0.67401 -0.67307 -0.65796 -0.61806 -0.61567 -0.61054 -0.54962 -0.54456 -0.54419 -0.53870 -0.53732 -0.52076 -0.50782 -0.50456 -0.45962 -0.45893 -0.43994 -0.43211 -0.42323 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-0.00685 0.00167 0.05580 -0.04552 0.01523 -0.00041 0.00129 0.00822 -0.01024 0.00942 0.00148 -0.00866 0.00770 -0.04785 0.04723 -0.02168 0.01979 -0.00330 0.00386 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 55 H 1S 2S 56 H 1S 2S 1 0.0094 -0.0423 -2.2977 2.2981 -143.2735 -141.1763 -147.8233 -0.0765 -0.0102 -0.0890 0.8175 2.9148 -3.7323 -0.0765 -0.0102 -0.0890 -0.3912 0.6800 -3.9137 -0.5674 0.5192 15.6550 0.4002 -0.2364 3.7882 -11.4452 -27438.5206 -1401.1096 -922.2489 100.7043 0.0664 194.1032 0.8952 3.0147 -0.2759 -4722.6232 -5411.5049 -380.5375 -11.2510 -5.6284 -64.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7230000 0.0433664 0.0426451 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 277 277 278 278 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 14765 LenP2D= 44806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.09D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 275 275 275 276 276 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -965.158168779161 -965.339631589142 -0.181462809981 -965.660133603623 -0.320502014481 -965.660744261680 -0.000610658057 -965.667183085830 -0.006438824150 -965.667414525386 -0.000231439557 -965.667440070236 -0.000025544850 -965.667066871748 0.000373198488 -965.667072121247 -0.000005249500 -965.667071819695 0.000000301553 -965.667072213723 -0.000000394028 -965.667072222662 -0.000000008939 -965.667072222961 -0.000000000299 -965.667072222954 0.000000000007 -965.667072223 14 9.619225809047e+02 -5.856910235964e+03 2.121964216411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. 3.69382846e-03 -1.66349168e-02 -9.03982925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008956193 0.001011477 0.008781422 -0.004919636 0.000640067 0.008995211 -0.001637494 0.000636158 0.000239809 -0.004209682 0.006613880 0.000140949 -0.009474295 0.014186033 0.002267008 0.010120456 -0.014417006 0.002662707 0.019368269 -0.000752025 0.001863222 -0.018604927 -0.007601240 0.001873956 -0.007763343 -0.002154894 0.008358550 0.007657234 0.002487116 0.008079110 -0.006687678 0.001366582 -0.000268377 0.006903026 -0.001212931 -0.000252689 0.020822465 0.007069890 -0.001388000 -0.020816413 -0.007415299 -0.001097340 -0.006583464 0.007854533 0.002738066 0.006629536 -0.007748300 0.003019201 0.000186680 -0.009170230 -0.002956573 -0.000301372 0.009192744 -0.003272144 -0.008091096 0.008092933 0.002251473 0.008159231 -0.007925633 0.002502491 -0.002539254 -0.011322434 -0.002343611 0.002475994 0.011279173 -0.002720470 -0.013273155 -0.004751669 0.000737550 0.013135711 0.004966947 0.000544553 0.001918257 0.005736716 -0.006614849 -0.000397063 0.004494663 0.004799835 -0.000980010 -0.006173198 -0.006368975 0.001273043 -0.004314124 0.004783492 -0.003983210 -0.013897669 -0.005249281 0.003978811 0.013780587 -0.005714353 -0.004909578 -0.002309738 0.005838456 -0.001471243 -0.012654728 -0.009601784 0.000751905 0.012167560 -0.009797613 0.004302979 0.002392752 0.005609937 0.002010302 0.008621950 -0.005933019 -0.002175765 -0.008521698 -0.005613775 0.003135844 0.007233375 -0.001904763 0.007285629 -0.004362198 -0.002546130 -0.003082570 -0.007356537 -0.001668564 -0.007320082 0.004308698 -0.002593983 0.001214181 0.004339834 0.004335489 -0.005751463 -0.001815188 0.001105611 0.004193682 0.001735742 -0.006258379 -0.001169490 -0.004233243 0.004498153 0.005758902 0.001812798 0.000994808 -0.004205649 -0.001953310 -0.006206359 0.003594402 0.005663807 0.000989390 -0.003550921 -0.005585297 0.001196858 0.006415384 -0.003041393 -0.000784861 -0.006382162 0.002897268 -0.000846840 -0.005159808 0.004283247 0.001639856 0.005217735 -0.004213241 0.001769645 -0.001762844 -0.006763472 -0.000804844 0.001707946 0.006724980 -0.001013379 -0.006492496 -0.002270353 0.000637682 0.006522369 0.002345539 0.000566467 0.020822465 0.006471307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.687997551153 -965.688019871914 -0.000022320761 -965.688019920442 -0.000000048528 -965.688019933813 -0.000000013371 -965.688019942092 -0.000000008279 -965.688019942394 -0.000000000302 -965.688019942422 -0.000000000027 -965.688019942 7 9.603798403286e+02 -5.791072542379e+03 2.089989200842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V -13.973666 -13.973641 -9.925734 -9.925658 -9.914939 -9.914848 -9.908632 -9.908628 -9.901980 -9.901960 -9.901727 -9.901712 -9.900702 -9.900683 -9.898800 -9.898766 -9.898614 -9.898610 -9.892393 -9.892274 -9.888769 -9.888744 -9.880731 -9.880630 -0.820468 -0.818872 -0.771509 -0.771365 -0.722394 -0.708285 -0.694022 -0.670567 -0.668197 -0.668177 -0.655399 -0.613955 -0.610944 -0.608516 -0.550093 -0.541895 -0.541541 -0.533973 -0.532737 -0.520837 -0.503410 -0.500558 -0.454896 -0.454572 -0.432856 -0.425624 -0.419572 -0.418591 -0.408570 -0.403715 -0.401728 -0.395601 -0.390626 -0.388698 -0.386749 -0.369493 -0.367246 -0.366835 -0.352177 -0.351127 -0.344647 -0.336066 -0.331802 -0.329700 -0.322352 -0.321292 -0.321092 -0.320880 -0.302143 -0.298847 -0.296881 -0.294266 -0.293840 -0.291870 -0.290920 -0.287370 -0.284648 -0.275953 -0.272115 -0.220911 -0.220895 -0.212621 -0.212562 -0.164814 -0.164489 -0.033694 -0.033686 -0.031178 -0.031123 0.069970 0.072678 0.078573 0.085538 0.091904 0.095391 0.101688 0.101839 0.105039 0.107346 0.109163 0.116926 0.119641 0.120043 0.132410 0.134172 0.135076 0.135807 0.142366 0.142885 0.145198 0.145332 0.146969 0.147594 0.154495 0.157307 0.160739 0.165380 0.172440 0.178788 0.181596 0.183110 0.184679 0.187469 0.197366 0.198915 0.200661 0.206076 0.208031 0.216726 0.219375 0.220616 0.226386 0.229770 0.232258 0.234686 0.240907 0.244395 0.246695 0.253537 0.267351 0.270447 0.271547 0.279246 0.282904 0.283917 0.289268 0.291351 0.293552 0.298484 0.299811 0.303364 0.318083 0.318968 0.326967 0.330176 0.333107 0.333799 0.340182 0.346210 0.351010 0.360113 0.361681 0.362918 0.372282 0.374115 0.375522 0.377425 0.380526 0.384441 0.384697 0.390379 0.391349 0.397390 0.408216 0.413007 0.415043 0.416429 0.426538 0.427626 0.433169 0.436788 0.438597 0.450849 0.454826 0.464418 0.465542 0.471664 0.484533 0.486428 0.490950 0.497531 0.506284 0.511238 0.511580 0.514033 0.525749 0.556094 0.560721 0.571001 0.583916 0.589686 0.595380 0.617885 0.619543 0.619755 0.634257 0.636980 0.658862 0.659185 0.674973 0.677199 0.694049 0.709984 0.723208 0.744461 0.749098 0.763482 0.765702 0.809626 0.820632 0.840206 0.860874 0.874104 0.884232 0.900856 0.908875 0.914872 0.919855 0.932332 0.934524 0.945186 0.953813 0.970089 0.980618 0.985247 0.997702 0.999782 1.016656 1.017630 1.031589 1.032188 1.047006 1.050607 1.085246 1.086185 1.093997 1.100524 1.106971 1.108224 1.114506 1.131323 1.137314 1.150817 1.153376 1.157110 1.169462 1.175183 1.180789 1.202163 1.209099 1.219767 1.232507 1.252496 1.252926 1.271022 1.304794 1.310796 1.351492 1.360799 1.390555 1.428356 1.448333 1.499595 1.499813 1.543915 1.580148 22.322395 22.324585 22.493100 22.525691 22.539536 22.558653 22.558760 22.564915 22.577125 22.603159 22.637500 22.640940 22.646854 22.660941 22.667258 22.678277 22.682950 22.683238 22.705541 22.707959 22.782572 22.782748 31.532986 31.540492 22.048662 22.048665 15.960478 15.960474 15.958840 15.958869 15.955818 15.955819 15.956007 15.956005 15.955941 15.955943 15.956362 15.956362 15.954781 15.954757 15.955153 15.955176 15.958152 15.957278 15.955985 15.955986 15.956166 15.956164 1.698017 1.713846 1.481558 1.484518 1.381480 1.470137 1.525820 1.528035 1.601465 1.601712 1.553529 1.551413 1.442085 1.465879 1.526505 1.404604 1.409791 1.419518 1.460606 1.300239 1.340836 1.374539 0.979347 0.985779 1.022606 1.208566 1.194778 1.083357 1.142924 1.218572 1.253300 1.298995 1.300316 1.132828 1.167386 1.069381 1.187257 1.159028 1.264935 1.268465 1.206081 1.217173 1.174595 1.207383 1.065794 1.189751 1.093613 1.053338 1.222847 1.238646 1.262189 1.224000 1.413344 1.215806 1.411064 1.241489 1.335492 1.163120 1.492298 1.130898 1.130904 1.208748 1.208884 1.634623 1.630048 1.367449 1.367503 1.422314 1.422132 1.203907 1.162389 0.959130 1.190799 1.382401 1.245311 1.204405 1.283025 1.067973 1.183040 1.146608 1.198500 1.131797 1.142116 1.125616 1.097893 1.124812 1.724602 1.204736 1.147674 1.156022 1.120915 1.052510 1.207299 1.122758 1.228094 1.257994 1.165341 1.268816 1.123645 1.226217 1.166266 1.237993 1.316370 1.424620 1.205464 1.167489 1.623727 1.368909 1.253034 1.242546 1.299285 1.145034 1.147207 1.354434 1.361902 1.451164 1.337771 1.435066 1.199186 1.643918 1.277694 1.430434 1.253519 1.177121 1.222967 1.249628 1.353595 1.479677 1.450957 1.410293 1.540968 1.331508 1.419393 1.414391 1.522134 1.454938 1.343371 1.591590 1.687745 1.692378 1.712892 1.943609 1.963173 1.619359 1.545228 1.571579 1.786999 1.852852 1.664001 1.976411 1.846402 1.942145 1.576920 2.010182 1.648054 2.144785 1.989883 2.159422 1.754789 1.920448 2.172777 2.110373 1.971388 2.383701 2.230392 2.081870 2.101593 2.312466 2.099151 2.276315 1.887627 2.019188 1.761113 1.852383 1.963234 2.012895 2.124417 2.055168 2.068615 2.246777 2.264431 1.969292 2.378315 2.099884 2.703351 2.269257 2.817588 2.111304 2.058040 1.827410 1.900758 2.247340 2.275701 2.195727 2.617365 2.344320 2.386453 2.384856 2.453893 2.518437 2.809714 2.641381 2.892006 2.821409 2.968629 2.937251 2.947972 2.903156 2.975598 2.971203 2.941501 2.991253 2.997592 3.043748 2.832766 2.964827 2.846137 2.999766 2.731009 2.928427 2.926531 2.975460 2.883032 2.814397 2.779405 2.731415 2.648818 2.814285 2.656467 2.721381 2.709939 2.639656 2.626213 2.641836 2.565666 2.627518 2.712128 2.627696 2.581483 2.618469 2.695544 2.706675 2.690839 2.698339 2.748262 2.741765 2.754389 2.845323 2.737661 2.939254 2.826368 2.964801 2.925235 2.925475 3.767275 3.397712 57.408980 57.408844 57.411582 57.414842 57.413720 57.406332 57.406395 57.406796 57.412319 57.407545 57.385321 57.388705 57.395011 57.388378 57.387816 57.374583 57.396254 57.395763 57.391078 57.391328 57.381497 57.381424 80.071660 80.071731 9.603798403286D+02 PT6081S 2017-07-18T06:24:29.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|55 H 1S|2S|56 H 1S|2S 1.15937 0.83088 0.83706 0.79131 0.91959 1.00682 1.12759 0.08234 0.20838 0.30624 1.15937 0.83087 0.83744 0.79226 0.92015 0.99835 1.13479 0.08072 0.19848 0.31592 1.17425 0.81419 0.72433 0.60440 0.86627 0.88460 0.92647 0.06729 0.14859 0.18303 1.17425 0.81419 0.72482 0.60454 0.86613 0.88383 0.92784 0.06948 0.14379 0.19052 1.17434 0.81410 0.73603 0.52625 0.80428 0.90562 0.89264 -0.01989 0.06332 0.13711 1.17434 0.81410 0.73588 0.52620 0.80596 0.90349 0.89355 -0.01973 0.06110 0.14048 1.17427 0.81419 0.73143 0.61557 0.86517 0.84737 0.94659 0.05809 0.09957 0.24471 1.17427 0.81419 0.73221 0.61581 0.86186 0.85034 0.94628 0.05500 0.09884 0.24584 1.17423 0.81407 0.72400 0.67574 0.87955 0.93539 0.88144 0.11463 0.26552 0.13036 1.17423 0.81407 0.72403 0.67558 0.87975 0.93409 0.88246 0.11527 0.26178 0.13293 1.17420 0.81424 0.72465 0.70326 0.92367 0.89162 0.91495 0.22888 0.18131 0.21068 1.17420 0.81424 0.72465 0.70313 0.92332 0.89087 0.91602 0.22824 0.18056 0.21220 1.17437 0.81392 0.75757 0.36737 0.91356 0.92022 0.76624 -0.16274 -0.22015 0.17674 1.17437 0.81392 0.75759 0.36729 0.91358 0.91835 0.76814 -0.16303 -0.21437 0.17064 1.17435 0.81401 0.75361 0.52321 0.92465 0.93594 0.77691 0.03884 0.21844 0.23944 1.17435 0.81401 0.75360 0.52331 0.92452 0.93402 0.77894 0.03826 0.21918 0.23928 1.17435 0.81400 0.75216 0.53273 0.93283 0.92639 0.77718 0.14870 0.11874 0.25359 1.17435 0.81400 0.75214 0.53279 0.93288 0.92443 0.77911 0.15045 0.11764 0.25301 1.17438 0.81410 0.75542 0.50856 0.93448 0.92659 0.76451 0.09487 0.03686 0.24134 1.17438 0.81410 0.75542 0.50854 0.93464 0.92439 0.76661 0.09653 0.03696 0.23952 1.17438 0.81411 0.75617 0.50360 0.92234 0.93840 0.76416 -0.02335 0.14973 0.23392 1.17438 0.81411 0.75617 0.50365 0.92219 0.93640 0.76624 -0.02414 0.15204 0.23246 1.17437 0.81415 0.75476 0.51530 0.93841 0.91696 0.77232 0.13280 -0.00492 0.23258 1.17437 0.81415 0.75476 0.51532 0.93826 0.91541 0.77404 0.13195 -0.00059 0.22915 0.51937 0.30363 0.51615 0.26965 0.51926 0.30171 0.51598 0.26660 0.52462 0.26817 0.52476 0.26807 0.52313 0.26830 0.52272 0.29416 0.52272 0.29161 0.52297 0.26725 0.51378 0.24796 0.51380 0.24777 0.51413 0.25497 0.52002 0.26317 0.51416 0.25490 0.52010 0.26386 0.51315 0.26331 0.51448 0.24059 0.51562 0.28033 0.51317 0.26338 0.51449 0.24058 0.51565 0.28048 0.52124 0.23425 0.52121 0.23436 0.52115 0.23804 0.52111 0.23828 0.52128 0.24962 0.52130 0.24958 0.52128 0.25079 0.52126 0.25082 0.52083 0.24800 0.52085 0.24792 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 55 56 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269574 -0.268360 -0.393424 -0.399399 -0.033791 -0.035371 -0.396939 -0.394638 -0.594915 -0.594198 -0.767478 -0.767438 0.492908 0.493517 -0.399387 -0.399472 -0.430677 -0.430814 -0.251115 -0.251087 -0.233455 -0.233494 -0.246712 -0.246825 0.177006 0.214202 0.179029 0.217423 0.207209 0.207169 0.208579 0.183113 0.185667 0.209786 0.238264 0.238430 0.230899 0.216811 0.230932 0.216047 0.223545 0.244931 0.204043 0.223450 0.244927 0.203867 0.244503 0.244435 0.240805 0.240605 0.229094 0.229113 0.227938 0.227916 0.231174 0.231229 0.00000 -9.91485 -9.90863 -9.90863 -9.90198 -9.90196 -9.90173 -9.90171 -9.90070 -9.90068 -9.89880 -9.89877 -9.89861 -9.89861 -9.89239 -9.89227 -9.88877 -9.88874 -9.88073 -9.88063 -0.82047 -0.81887 -0.77151 -0.77136 -0.72239 -0.70829 -0.69402 -0.67057 -0.66820 -0.66818 -0.65540 -0.61396 -0.61094 -0.60852 -0.55009 -0.54189 -0.54154 -0.53397 -0.53274 -0.52084 -0.50341 -0.50056 -0.45490 -0.45457 -0.43286 -0.42562 -0.41957 -0.41859 -0.40857 -0.40372 -0.40173 -0.39560 -0.39063 -0.38870 -0.38675 -0.36949 -0.36725 -0.36684 -0.35218 -0.35113 -0.34465 -0.33607 -0.33180 -0.32970 -0.32235 -0.32129 -0.32109 -0.32088 -0.30214 -0.29885 -0.29688 -0.29427 -0.29384 -0.29187 -0.29092 -0.28737 -0.28465 -0.27595 -0.27212 -0.22091 -0.22090 -0.21262 -0.21256 -0.16481 -0.16449 -0.03369 -0.03369 -0.03118 -0.03112 0.06997 0.07268 0.07857 0.08554 0.09190 0.09539 0.10169 0.10184 0.10504 0.10735 0.10916 0.11693 0.11964 0.12004 0.13241 0.13417 0.13508 0.13581 0.14237 0.14289 0.14520 0.14533 0.14697 0.14759 0.15450 0.15731 0.16074 0.16538 0.17244 0.17879 0.18160 0.18311 0.18468 0.18747 0.19737 0.19891 0.20066 0.20608 0.20803 0.21673 0.21937 0.22062 0.22639 0.22977 0.23226 0.23469 0.24091 0.24439 0.24669 0.25354 0.26735 0.27045 0.27155 0.27925 0.28290 0.28392 0.28927 0.29135 0.29355 0.29848 0.29981 0.30336 0.31808 0.31897 0.32697 0.33018 0.33311 0.33380 0.34018 0.34621 0.35101 0.36011 0.36168 0.36292 0.37228 0.37411 0.37552 0.37742 0.38053 0.38444 0.38470 0.39038 0.39135 0.39739 0.40822 0.41301 0.41504 0.41643 0.42654 0.42763 0.43317 0.43679 0.43860 0.45085 0.45483 0.46442 0.46554 0.47166 0.48453 0.48643 0.49095 0.49753 0.50628 0.51124 0.51158 0.51403 0.52575 0.55609 0.56072 0.57100 0.58392 0.58969 0.59538 0.61788 0.61954 0.61975 0.63426 0.63698 0.65886 0.65919 0.67497 0.67720 0.69405 0.70998 0.72321 0.74446 0.74910 0.76348 0.76570 0.80963 0.82063 0.84021 0.86087 0.87410 0.88423 0.90086 0.90887 0.91487 0.91985 0.93233 0.93452 0.94519 0.95381 0.97009 0.98062 0.98525 0.99770 0.99978 1.01666 1.01763 1.03159 1.03219 1.04701 1.05061 1.08525 1.08619 1.09400 1.10052 1.10697 1.10822 1.11451 1.13132 1.13731 1.15082 1.15338 1.15711 1.16946 1.17518 1.18079 1.20216 1.20910 1.21977 1.23251 1.25250 1.25293 1.27102 1.30479 1.31080 1.35149 1.36080 1.39055 1.42836 1.44833 1.49959 1.49981 1.54392 1.58015 22.32240 22.32459 22.49310 22.52569 22.53954 22.55865 22.55876 22.56492 22.57712 22.60316 22.63750 22.64094 22.64685 22.66094 22.66726 22.67828 22.68295 22.68324 22.70554 22.70796 22.78257 22.78275 31.53299 31.54049 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 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0.34691 1.15936 0.83098 0.82995 0.78810 0.90564 0.98341 1.15411 0.09478 0.21055 0.36261 1.17429 0.81422 0.72342 0.62093 0.85678 0.87978 0.92181 0.06599 0.15001 0.18227 1.17429 0.81422 0.72354 0.62027 0.85668 0.87863 0.92292 0.06513 0.14833 0.18425 1.17442 0.81413 0.73381 0.54807 0.78605 0.90378 0.87570 -0.01664 0.09723 0.11783 1.17442 0.81413 0.73382 0.54791 0.78587 0.90254 0.87719 -0.01662 0.09151 0.12317 1.17434 0.81424 0.73099 0.62416 0.84865 0.84030 0.93624 0.05559 0.10585 0.23706 1.17434 0.81424 0.73098 0.62455 0.84905 0.84031 0.93580 0.05608 0.10533 0.23816 1.17428 0.81409 0.72343 0.68520 0.87379 0.92614 0.87369 0.11657 0.26418 0.12538 1.17428 0.81409 0.72349 0.68477 0.87342 0.92561 0.87445 0.11553 0.26302 0.12800 1.17423 0.81428 0.72315 0.70864 0.92068 0.88472 0.90760 0.23744 0.17892 0.20135 1.17423 0.81428 0.72313 0.70873 0.92093 0.88305 0.90910 0.23796 0.17683 0.20318 1.17443 0.81398 0.75695 0.39778 0.90424 0.89684 0.77061 -0.15469 -0.20539 0.14465 1.17443 0.81398 0.75695 0.39785 0.90425 0.89321 0.77424 -0.15449 -0.19445 0.13332 1.17440 0.81405 0.75266 0.55006 0.91167 0.91518 0.78203 0.05793 0.21953 0.24740 1.17440 0.81405 0.75268 0.54996 0.91182 0.91120 0.78587 0.05789 0.22023 0.24613 1.17439 0.81404 0.75115 0.55181 0.92484 0.90507 0.78182 0.14001 0.10341 0.25076 1.17439 0.81404 0.75115 0.55196 0.92470 0.90165 0.78534 0.13882 0.10755 0.24821 1.17442 0.81415 0.75559 0.51871 0.92446 0.90442 0.77311 0.09531 0.03756 0.23145 1.17442 0.81415 0.75558 0.51877 0.92433 0.90064 0.77705 0.09393 0.04348 0.22708 1.17442 0.81415 0.75537 0.52181 0.91136 0.91904 0.77235 -0.02338 0.15682 0.23026 1.17442 0.81415 0.75539 0.52173 0.91142 0.91486 0.77642 -0.02279 0.15898 0.22742 1.17442 0.81418 0.75447 0.53210 0.92904 0.89792 0.77644 0.12356 0.02462 0.21755 1.17442 0.81418 0.75447 0.53209 0.92919 0.89439 0.77980 0.12443 0.03006 0.21126 0.51320 0.31167 0.51175 0.27327 0.51318 0.31180 0.51181 0.27304 0.51622 0.28303 0.51627 0.28307 0.51755 0.27878 0.51267 0.31123 0.51273 0.31055 0.51757 0.27859 0.50644 0.24299 0.50644 0.24303 0.51219 0.26574 0.51373 0.27067 0.51215 0.26565 0.51373 0.27109 0.50839 0.27289 0.50981 0.24520 0.51104 0.28153 0.50840 0.27306 0.50982 0.24493 0.51102 0.28135 0.51642 0.24983 0.51642 0.24986 0.51639 0.25348 0.51638 0.25347 0.51637 0.26080 0.51638 0.26078 0.51651 0.26132 0.51651 0.26133 0.51613 0.25751 0.51613 0.25750 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 55 56 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.319228 -0.319491 -0.389489 -0.388256 -0.034391 -0.033947 -0.367426 -0.368829 -0.576737 -0.576644 -0.751013 -0.751424 0.500596 0.500719 -0.424924 -0.424239 -0.397297 -0.397803 -0.229180 -0.229433 -0.232196 -0.232001 -0.244290 -0.244294 0.175136 0.214983 0.175014 0.215147 0.200750 0.200669 0.203671 0.176101 0.176721 0.203841 0.250570 0.250530 0.222067 0.215600 0.222195 0.215176 0.218724 0.244992 0.207430 0.218531 0.245253 0.207631 0.233747 0.233716 0.230132 0.230150 0.222830 0.222847 0.222172 0.222163 0.226354 0.226370 0.00000 3.55327600e-03 -1.97979022e-02 -8.54201399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0090 -0.0503 -2.1712 2.1718 -145.2286 -140.9523 -149.0372 -0.3736 -0.0051 -0.1362 -0.1559 4.1204 -3.9645 -0.3736 -0.0051 -0.1362 -0.2931 0.5557 4.7145 -0.9424 0.6056 20.5743 0.8081 0.3809 0.8502 -27.8637 -28929.7687 -1399.4186 -910.0053 202.8067 -5.3338 188.5443 6.5137 2.5570 5.3359 -5030.9644 -5693.3190 -377.4860 -12.1514 -5.8291 -71.4608 0 -965.6880199 7.604E-9 4.27E-6 -0.1159296,3.063409,-2.9474793,-0.2777354,-0.0038043,-0.1012427 C01 [X(C22H32N2)] 0.0035533 -0.0197979 -0.8542014 @ -0.000009891 0.000004147 0.000002391 0.000012767 -0.000010569 0.000005361 0.000010658 -0.000004902 -0.000001396 -0.000008721 -0.000000806 0.000000140 0.000007076 -0.000003400 -0.000008657 -0.000001034 -0.000003141 -0.000013515 -0.000010041 -0.000007392 -0.000000327 0.000001459 0.000020042 -0.000005859 -0.000001348 -0.000001669 -0.000001892 0.000006841 0.000006819 0.000004196 0.000005519 -0.000005515 0.000003270 -0.000007783 0.000009052 0.000003854 -0.000008280 -0.000003924 -0.000001148 0.000007315 -0.000000469 0.000004196 0.000010300 0.000002364 -0.000002511 -0.000010339 -0.000001708 -0.000003491 0.000008052 0.000001887 -0.000000184 -0.000006536 0.000000291 0.000000110 -0.000004531 0.000000355 0.000001284 0.000003879 0.000000397 0.000002466 -0.000001616 -0.000003061 -0.000000769 0.000000335 0.000003981 -0.000000980 0.000000921 -0.000001800 0.000000003 -0.000001116 0.000002845 0.000001213 -0.000000180 -0.000001077 -0.000000311 -0.000000936 0.000003352 0.000000792 0.000000588 0.000001097 -0.000000084 0.000000459 -0.000000419 0.000001898 0.000002444 0.000000334 0.000003931 -0.000002570 -0.000001911 0.000007233 0.000005644 -0.000000395 -0.000000321 0.000000162 0.000002873 -0.000001118 0.000002098 -0.000007843 0.000001806 -0.000005758 -0.000001523 0.000000987 0.000001544 -0.000001631 -0.000001615 -0.000004645 -0.000001509 0.000003143 -0.000000287 0.000000453 0.000001128 0.000002394 0.000002703 0.000000890 -0.000001174 0.000002405 0.000003741 -0.000004204 -0.000001413 -0.000002569 -0.000001385 -0.000000038 -0.000001182 -0.000002422 0.000001882 -0.000004521 -0.000004637 -0.000002051 -0.000003046 0.000000864 -0.000000448 0.000003298 0.000003510 -0.000003400 -0.000000076 0.000005094 0.000001128 0.000000518 -0.000002407 -0.000000809 -0.000001820 0.000002302 0.000002469 0.000002030 -0.000002629 -0.000001971 -0.000000230 0.000001840 0.000001622 -0.000000774 -0.000000336 -0.000001324 -0.000002173 0.000000464 0.000002980 0.000000727 -0.000000167 -0.000001386 0.000001118 0.000000530 0.000001451 0.000000057 -0.000000184 -0.000000922 -0.000000792 0.000000099 0.000001500 -0.000000422 292.24879999999985 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000125310 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25633.inp" -scrdir="/scratch/" chk=000125310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125310 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000092 0.000016 0.069584 0.023137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.338156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.0155065341 304 704 304 89 89 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 56 56 56 1.00e+00 60 F C22H32N2 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 0 0 292.24879999999985 AuxInfo=1/0/N:11,12,23,24,19,21,20,22,3,4,15,17,16,18,7,8,9,10,5,6,13,14,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,21.3,22.3/rA:56NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1s3;s2s4;s5;s6;s5;s6;s9;s10;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7230000 0.0433664 0.0426451 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= 21736 NPrTT= 108480 LenC2= 14765 LenP2D= 44806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.09D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 273 275 275 275 275 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -965.219875424508 -965.386173473167 -0.166298048659 -965.682070521458 -0.295897048292 -965.682233237402 -0.000162715943 -965.688065082395 -0.005831844994 -965.688140970895 -0.000075888499 -965.688168671944 -0.000027701049 -965.688016587209 0.000152084735 -965.688020506897 -0.000003919688 -965.688020261096 0.000000245801 -965.688020583579 -0.000000322483 -965.688020592524 -0.000000008945 -965.688020592790 -0.000000000266 -965.688020592793 -0.000000000003 -965.688020592855 -0.000000000062 -965.688020593 15 9.603798356818e+02 -5.791072590034e+03 2.089989227225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.59D+02 7.23D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.35D+02 2.44D+00. 168 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.31D-01 6.37D-02. 168 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 7.14D-05 7.17D-04. 71 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.00D-08 9.88D-06. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.24D-12 7.26D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 8.06D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 747 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.823 -15.316 236.389 0.118 -0.248 166.209 517.364 -21.856 456.248 0.139 -0.759 279.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6123.400S 2017-07-18T06:50:10.000+02:00 -13.97367 -13.97364 -9.92573 -9.92566 -9.91494 -9.91485 -9.90863 -9.90862 -9.90198 -9.90196 -9.90173 -9.90171 -9.90070 -9.90068 -9.89880 -9.89876 -9.89861 -9.89861 -9.89239 -9.89227 -9.88877 -9.88874 -9.88073 -9.88063 -0.82047 -0.81887 -0.77151 -0.77137 -0.72239 -0.70829 -0.69402 -0.67057 -0.66820 -0.66818 -0.65540 -0.61396 -0.61094 -0.60852 -0.55009 -0.54189 -0.54154 -0.53397 -0.53274 -0.52084 -0.50341 -0.50056 -0.45490 -0.45457 -0.43286 -0.42562 -0.41957 -0.41859 -0.40857 -0.40372 -0.40173 -0.39560 -0.39063 -0.38870 -0.38675 -0.36949 -0.36725 -0.36684 -0.35218 -0.35113 -0.34465 -0.33607 -0.33180 -0.32970 -0.32235 -0.32129 -0.32109 -0.32088 -0.30214 -0.29885 -0.29688 -0.29427 -0.29384 -0.29187 -0.29092 -0.28737 -0.28465 -0.27595 -0.27212 -0.22091 -0.22089 -0.21262 -0.21256 -0.16482 -0.16449 -0.03369 -0.03369 -0.03118 -0.03112 0.06997 0.07268 0.07857 0.08554 0.09190 0.09539 0.10169 0.10184 0.10504 0.10735 0.10916 0.11693 0.11964 0.12004 0.13241 0.13417 0.13508 0.13581 0.14237 0.14289 0.14520 0.14533 0.14697 0.14759 0.15450 0.15731 0.16074 0.16538 0.17244 0.17879 0.18160 0.18311 0.18468 0.18747 0.19737 0.19891 0.20066 0.20608 0.20803 0.21673 0.21937 0.22062 0.22639 0.22977 0.23226 0.23469 0.24091 0.24439 0.24669 0.25354 0.26735 0.27045 0.27155 0.27925 0.28290 0.28392 0.28927 0.29135 0.29355 0.29849 0.29981 0.30336 0.31808 0.31897 0.32697 0.33018 0.33311 0.33380 0.34018 0.34621 0.35101 0.36011 0.36168 0.36292 0.37228 0.37412 0.37552 0.37743 0.38053 0.38444 0.38470 0.39038 0.39135 0.39739 0.40822 0.41301 0.41504 0.41643 0.42654 0.42763 0.43317 0.43679 0.43860 0.45085 0.45483 0.46442 0.46554 0.47166 0.48453 0.48643 0.49095 0.49753 0.50628 0.51124 0.51158 0.51403 0.52575 0.55609 0.56072 0.57100 0.58392 0.58969 0.59538 0.61789 0.61954 0.61976 0.63426 0.63698 0.65886 0.65919 0.67497 0.67720 0.69405 0.70998 0.72321 0.74446 0.74909 0.76348 0.76570 0.80962 0.82063 0.84020 0.86087 0.87410 0.88423 0.90086 0.90887 0.91487 0.91985 0.93233 0.93453 0.94518 0.95381 0.97009 0.98062 0.98525 0.99770 0.99978 1.01666 1.01763 1.03159 1.03219 1.04701 1.05061 1.08525 1.08619 1.09400 1.10052 1.10697 1.10823 1.11450 1.13132 1.13731 1.15082 1.15338 1.15711 1.16946 1.17518 1.18079 1.20216 1.20910 1.21977 1.23251 1.25250 1.25292 1.27102 1.30479 1.31080 1.35149 1.36080 1.39056 1.42836 1.44833 1.49959 1.49982 1.54391 1.58015 22.32240 22.32459 22.49310 22.52569 22.53954 22.55865 22.55876 22.56492 22.57712 22.60316 22.63750 22.64094 22.64685 22.66094 22.66726 22.67828 22.68295 22.68324 22.70554 22.70796 22.78257 22.78275 31.53298 31.54049 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 55 56 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.319245 -0.319485 -0.389474 -0.388236 -0.034384 -0.033927 -0.367408 -0.368872 -0.576705 -0.576658 -0.751019 -0.751420 0.500634 0.500672 -0.424894 -0.424241 -0.397360 -0.397784 -0.229182 -0.229422 -0.232185 -0.232014 -0.244302 -0.244281 0.175131 0.214979 0.175010 0.215144 0.200730 0.200676 0.203670 0.176107 0.176726 0.203846 0.250571 0.250534 0.222060 0.215581 0.222201 0.215189 0.218724 0.244992 0.207428 0.218530 0.245253 0.207630 0.233745 0.233721 0.230133 0.230148 0.222831 0.222843 0.222170 0.222167 0.226360 0.226364 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.068675 -0.068951 0.000636 0.001918 0.166347 0.166749 0.012368 0.011699 -0.139064 -0.139268 -0.079875 -0.080006 0.500634 0.500672 -0.191149 -0.190519 -0.167227 -0.167637 -0.006351 -0.006580 -0.010015 -0.009846 -0.017942 -0.017917 0.00000 -3.58686072e-03 1.54404886e-05 8.54458037e-01 3.52823471e+02 -1.53159502e+01 2.36389370e+02 1.18047081e-01 -2.48232891e-01 1.66208901e+02 -13.2433 -0.0018 0.0012 0.0014 2.7849 6.0941 12.4590 15.1127 15.7202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3972 14.9875 15.2626 23.8757 30.6397 38.9401 48.8962 63.0912 69.9943 85.7627 96.5514 98.4263 106.5604 141.8770 151.6005 178.3137 206.8499 225.2694 232.0212 243.7809 245.1255 313.7758 314.1425 348.4106 349.0720 383.6518 397.7765 404.8142 404.9868 427.0667 447.7546 488.8739 500.9764 504.8594 510.8603 593.7842 599.8222 617.2426 617.7461 625.5016 632.6284 705.6151 705.7823 743.3802 748.5387 748.8656 800.7454 820.6804 822.2307 841.7054 845.0073 852.6993 852.9384 885.8962 887.0270 913.4120 917.3663 921.3419 946.0283 951.5445 974.0976 974.3126 989.7027 989.7080 992.4171 992.5063 1016.7354 1026.8314 1026.9652 1036.6389 1042.6532 1047.9099 1064.8778 1070.0803 1080.7753 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