Gaussian 09 GINC-KIMIK2023 CBGUSER 000182350 EM64L-G09RevD.01 17-Oct-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 345.20336099999975 0 1 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28881.inp" -scrdir="/scratch/" chk=000182350.chk nprocshared=4 mem=7GB #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 000182350 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 31 16 16 16 14 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 30.9737634 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 4 6 23 24 6 11 27 7 8 9 12 10 13 10 15 16 14 17 28 18 29 19 30 22 31 32 20 33 21 34 35 36 37 20 38 21 39 40 41 42 43 44 25 45 46 26 47 48 49 50 51 52 53 54 1.6519 1.6532 1.4876 1.8844 1.4558 1.4519 1.4751 1.503 1.0376 1.5122 1.5179 1.43 1.3854 1.4297 1.3845 1.4704 1.3871 1.3867 1.5475 1.5356 1.121 1.4072 1.0914 1.4081 1.09 1.5239 1.1081 1.1077 1.4065 1.0868 1.407 1.0869 1.0946 1.0944 1.098 1.3948 1.0888 1.3943 1.0891 1.0888 1.0889 1.0947 1.0951 1.1066 1.5164 1.1084 1.1099 1.5192 1.1101 1.1078 1.0947 1.0971 1.11 1.0957 1.1014 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 11 1 1 1 5 5 7 6 6 9 6 6 10 7 7 10 8 8 9 5 5 5 14 14 17 7 7 18 8 8 19 11 11 11 22 22 31 9 9 20 10 10 21 11 11 11 35 35 36 12 12 20 13 13 21 15 15 18 16 16 19 14 14 14 42 42 43 2 2 2 25 25 45 3 3 3 26 26 47 23 23 23 49 49 50 24 24 24 52 52 53 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 6 4 6 6 23 24 11 27 27 5 7 8 7 8 8 9 12 12 10 13 13 10 15 15 9 16 16 14 17 28 17 28 28 18 29 29 19 30 30 22 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 100.507 114.8927 107.546 115.0791 100.7836 116.057 115.9404 116.1749 115.5516 109.6169 108.6404 96.6792 110.4608 109.3055 117.654 119.0156 103.4581 109.7772 129.5273 120.6801 109.7087 129.5734 120.717 108.5942 120.5463 130.8593 108.451 120.5833 130.9653 108.1871 113.4748 107.0692 109.5963 109.4529 108.9792 118.4009 120.8165 120.7703 118.3522 121.6273 120.0159 112.4895 108.9821 110.2765 109.5185 109.8827 105.4433 118.4687 121.027 120.5037 118.4266 121.0647 120.5084 111.4592 112.3359 111.297 107.5812 106.7861 107.0923 120.9868 119.1588 119.8533 121.0057 119.1096 119.8842 120.9135 119.2575 119.8281 120.9148 119.2451 119.8398 111.4474 111.8003 110.7004 107.8117 107.6278 107.2505 108.0221 102.102 112.2453 112.0751 112.2265 109.7488 110.9579 100.5228 110.6089 111.8595 112.7825 109.4576 111.5275 111.1954 111.4844 108.2847 107.7237 106.4016 111.327 110.651 112.7668 107.4437 107.4084 106.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 11 11 11 27 27 27 6 6 6 27 27 27 1 1 5 5 8 8 1 1 5 5 7 7 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 5 5 5 17 17 17 28 28 28 5 5 5 14 14 14 28 28 28 7 7 29 29 8 8 30 30 11 11 11 31 31 31 32 32 32 9 9 33 33 10 10 34 34 12 12 38 38 13 13 39 39 2 2 2 45 45 45 46 46 46 3 3 3 47 47 47 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 23 23 23 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 24 24 24 5 7 8 5 7 8 5 7 8 25 45 46 26 47 48 1 7 8 1 7 8 14 17 28 14 17 28 9 12 9 12 9 12 10 13 10 13 10 13 10 15 10 15 18 29 18 29 9 16 9 16 19 30 19 30 8 16 8 16 20 33 20 33 21 34 21 34 22 31 32 22 31 32 22 31 32 35 36 37 35 36 37 35 36 37 20 38 20 38 21 39 21 39 42 43 44 42 43 44 42 43 44 18 40 18 40 19 41 19 41 15 40 15 40 16 41 16 41 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -133.6416 -9.4951 121.3942 89.6176 -34.4004 -160.0511 -79.3759 43.4755 156.6733 175.8558 -61.2928 51.9049 50.8654 173.7168 -73.0855 -106.2723 135.4364 17.9805 -80.3751 161.1564 45.5731 160.7636 43.4599 -82.7751 -76.109 166.5873 40.3522 179.141 57.3002 -62.982 55.4996 -66.3412 173.3766 115.8703 -62.6824 -134.5174 46.9299 -1.0093 -179.562 -116.6856 62.9732 133.7279 -46.6132 1.004 -179.3371 0.6659 -179.1862 179.3679 -0.4841 179.1006 0.3633 0.6842 -178.0531 -0.6492 179.5482 179.6567 -0.146 -179.6647 -0.4484 -0.0382 179.178 -0.0087 179.7663 179.8229 -0.4021 -0.0595 179.6642 -179.8741 -0.1504 0.2287 -179.5964 -179.5233 0.6515 72.0118 -166.3325 -51.0372 -163.7916 -42.1359 73.1593 -44.3286 77.3272 -167.3776 177.7996 56.9766 -63.1033 56.7474 -64.0756 175.8445 -63.0062 176.1708 56.0909 -0.3617 -179.9796 178.3762 -1.2417 0.1344 179.8778 -179.0949 0.6485 -174.1885 65.0749 -54.4352 64.4615 -56.2752 -175.7852 -50.9191 -171.6558 68.8342 0.384 -179.9696 -179.3413 0.3052 -0.1337 -179.9648 179.6925 -0.1386 -0.1771 -179.8215 179.4382 -0.2063 -0.0494 179.7808 -179.7908 0.0393 -174.5222 -53.5447 65.0167 -62.8156 58.162 176.7234 61.2137 -177.8087 -59.2473 -153.2348 -33.8251 85.9568 -41.8657 77.5439 -162.6741 82.0368 -158.5535 -38.7716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 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= 23436 NPrTT= 117032 LenC2= 21028 LenP2D= 64261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.85D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00088636 0.00000029 0.00000012 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 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 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 3.29285 3.27258 3.03395 3.64841 2.82326 2.81774 2.77833 2.81658 1.94830 2.88921 2.91539 2.69336 2.65319 2.69100 2.65305 2.78956 2.66558 2.66564 2.93273 2.93170 2.09157 2.67705 2.06642 2.67880 2.07090 2.91192 2.09430 2.09883 2.67420 2.07049 2.67531 2.07100 2.09063 2.09349 2.08406 2.67888 2.07046 2.67888 2.07056 2.07110 2.07100 2.08918 2.09133 2.08536 2.88742 2.09039 2.09157 2.89589 2.08358 2.09113 2.09147 2.08597 2.08456 2.09080 2.08490 2.08696 1.84018 1.96820 1.85633 2.00180 1.78776 1.99222 2.06847 2.06623 2.09479 1.95749 1.97086 1.78680 1.94556 1.85886 2.00695 2.07870 1.78533 1.92287 2.24612 2.11413 1.92047 2.24684 2.11586 1.90119 2.09891 2.28305 1.89491 2.09831 2.28992 1.89932 1.98519 1.86020 1.93177 1.88694 1.89679 2.06874 2.09637 2.11795 2.06837 2.10790 2.10687 1.98214 1.88875 1.89546 1.91917 1.91875 1.85495 2.07246 2.11129 2.09944 2.07212 2.11250 2.09856 1.92757 1.93108 1.94782 1.88044 1.88856 1.88629 2.10522 2.09056 2.08737 2.10365 2.09133 2.08818 2.10689 2.08987 2.08643 2.10794 2.08919 2.08605 1.94420 1.93576 1.91896 1.88314 1.89817 1.88192 1.89622 1.85387 1.90694 1.94383 1.95110 1.90901 1.94774 1.80138 1.90113 1.94732 1.95037 1.90980 1.91548 1.93367 1.93427 1.88975 1.89363 1.89599 1.91855 1.92735 1.94331 1.89519 1.88519 1.89302 -2.02986 0.16697 2.36334 1.69730 -0.47864 -2.64673 -1.27091 0.88353 2.81741 3.08525 -1.04349 0.89039 0.91080 3.06525 -1.28406 -2.25525 1.93501 -0.12244 -1.48500 2.70479 0.67660 3.00606 0.89338 -1.23394 -0.90108 -3.01375 1.14211 -2.71220 1.40871 -0.68110 1.20029 -0.96198 -3.05179 1.97855 -1.17436 -2.28108 0.84919 -0.00175 3.12853 -2.04300 1.09232 2.23510 -0.91276 0.00051 3.13584 0.00235 3.13636 -3.12892 0.00509 -3.12856 0.03012 0.00062 -3.12388 0.00084 -3.13211 -3.13503 0.01520 3.13198 -0.01995 -0.01650 3.11475 -0.00199 3.12968 -3.13493 -0.00326 -0.00599 3.13770 3.12612 -0.01337 -0.00493 3.14004 -3.13564 0.00934 1.14262 -3.00448 -0.99783 -2.94689 -0.81080 1.19585 -0.87126 1.26483 -3.01171 -3.10571 1.09697 -1.00413 1.03289 -1.04762 3.13447 -1.03677 -3.11727 1.06482 -0.00529 -3.13808 3.11899 -0.01380 0.00800 -3.13986 -3.12326 0.01206 -3.07993 1.10540 -0.97440 1.08408 -1.01378 -3.09359 -0.95238 -3.05024 1.15314 0.00135 -3.14043 3.14086 -0.00093 -0.00342 3.14102 3.13481 -0.00392 0.00437 -3.13703 3.13717 -0.00423 0.00190 3.14064 -3.13344 0.00531 -3.06486 -0.97889 1.12716 -1.02886 1.05711 -3.12003 1.11258 -3.08464 -0.97859 -3.01069 -0.91998 1.18410 -1.00552 1.08519 -3.09391 1.13896 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0.00001 -0.00009 0.00001 -0.00006 -0.00006 0.00004 -0.00003 0.00013 0.00015 0.00001 0.00002 -0.00006 -0.00004 -0.00007 -0.00007 0.00015 0.00015 0.00004 0.00004 0.00006 0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00019 -0.00006 -0.00008 -0.00019 -0.00005 -0.00008 -0.00014 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00007 -0.00006 -0.00009 -0.00011 -0.00009 -0.00012 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00007 0.00001 -0.00006 -0.00005 0.00003 -0.00005 -0.00004 -0.00007 -0.00004 0.00004 0.00002 0.00005 0.00008 0.00006 0.00009 3.29331 3.27283 3.03379 3.64816 2.82334 2.81780 2.77829 2.81630 1.94823 2.88962 2.91552 2.69338 2.65327 2.69095 2.65312 2.78961 2.66565 2.66574 2.93261 2.93192 2.09146 2.67709 2.06638 2.67886 2.07095 2.91194 2.09435 2.09886 2.67428 2.07052 2.67541 2.07104 2.09064 2.09358 2.08409 2.67896 2.07049 2.67894 2.07059 2.07113 2.07102 2.08919 2.09142 2.08556 2.88732 2.09030 2.09156 2.89579 2.08369 2.09113 2.09159 2.08599 2.08463 2.09083 2.08495 2.08711 1.84024 1.96800 1.85624 2.00196 1.78756 1.99248 2.06867 2.06627 2.09543 1.95716 1.97067 1.78657 1.94563 1.85905 2.00714 2.07862 1.78522 1.92283 2.24621 2.11409 1.92054 2.24675 2.11588 1.90123 2.09896 2.28297 1.89495 2.09829 2.28990 1.89928 1.98527 1.86013 1.93168 1.88701 1.89685 2.06876 2.09639 2.11790 2.06840 2.10787 2.10687 1.98213 1.88873 1.89544 1.91929 1.91868 1.85495 2.07245 2.11129 2.09945 2.07214 2.11250 2.09854 1.92764 1.93107 1.94784 1.88040 1.88852 1.88629 2.10523 2.09055 2.08737 2.10362 2.09134 2.08820 2.10686 2.08988 2.08644 2.10792 2.08920 2.08606 1.94410 1.93578 1.91914 1.88317 1.89812 1.88184 1.89626 1.85382 1.90692 1.94382 1.95113 1.90901 1.94706 1.80165 1.90135 1.94760 1.95047 1.90961 1.91564 1.93367 1.93408 1.88973 1.89364 1.89603 1.91833 1.92747 1.94327 1.89522 1.88532 1.89301 -2.02987 0.16707 2.36357 1.69724 -0.47858 -2.64694 -1.27094 0.88364 2.81752 3.08528 -1.04334 0.89055 0.91063 3.06520 -1.28410 -2.25513 1.93515 -0.12228 -1.48464 2.70499 0.67678 3.00602 0.89332 -1.23396 -0.90109 -3.01379 1.14211 -2.71229 1.40872 -0.68116 1.20023 -0.96194 -3.05182 1.97868 -1.17421 -2.28108 0.84921 -0.00181 3.12848 -2.04307 1.09225 2.23525 -0.91262 0.00055 3.13587 0.00241 3.13637 -3.12888 0.00509 -3.12859 0.03009 0.00061 -3.12389 0.00084 -3.13212 -3.13503 0.01520 3.13199 -0.01993 -0.01649 3.11477 -0.00202 3.12965 -3.13491 -0.00324 -0.00598 3.13773 3.12608 -0.01339 -0.00493 3.14003 -3.13564 0.00932 1.14243 -3.00453 -0.99791 -2.94708 -0.81086 1.19577 -0.87140 1.26483 -3.01173 -3.10576 1.09693 -1.00416 1.03291 -1.04759 3.13450 -1.03681 -3.11730 1.06479 -0.00528 -3.13807 3.11900 -0.01379 0.00800 -3.13988 -3.12327 0.01204 -3.07995 1.10540 -0.97444 1.08400 -1.01384 -3.09367 -0.95248 -3.05032 1.15303 0.00134 -3.14044 3.14083 -0.00095 -0.00341 3.14103 3.13484 -0.00391 0.00436 -3.13704 3.13717 -0.00424 0.00189 3.14064 -3.13342 0.00533 -3.06489 -0.97884 1.12713 -1.02893 1.05712 -3.12009 1.11252 -3.08461 -0.97864 -3.01073 -0.92005 1.18407 -1.00547 1.08521 -3.09386 1.13905 -3.05346 -0.94934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000093 0.003403 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.758617e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 4 6 23 24 6 11 27 7 8 9 12 10 13 10 15 16 14 17 28 18 29 19 30 22 31 32 20 33 21 34 35 36 37 20 38 21 39 40 41 42 43 44 25 45 46 26 47 48 49 50 51 52 53 54 1.7425 1.7318 1.6055 1.9307 1.494 1.4911 1.4702 1.4905 1.031 1.5289 1.5428 1.4253 1.404 1.424 1.4039 1.4762 1.4106 1.4106 1.5519 1.5514 1.1068 1.4166 1.0935 1.4176 1.0959 1.5409 1.1083 1.1107 1.4151 1.0957 1.4157 1.0959 1.1063 1.1078 1.1028 1.4176 1.0956 1.4176 1.0957 1.096 1.0959 1.1055 1.1067 1.1035 1.528 1.1062 1.1068 1.5324 1.1026 1.1066 1.1068 1.1038 1.1031 1.1064 1.1033 1.1044 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 6 6 11 1 1 1 5 5 7 6 6 9 6 6 10 7 7 10 8 8 9 5 5 5 14 14 17 7 7 18 8 8 19 11 11 11 22 22 31 9 9 20 10 10 21 11 11 11 35 35 36 12 12 20 13 13 21 15 15 18 16 16 19 14 14 14 42 42 43 2 2 2 25 25 45 3 3 3 26 26 47 23 23 23 49 49 50 24 24 24 52 52 53 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 6 4 6 6 23 24 11 27 27 5 7 8 7 8 8 9 12 12 10 13 13 10 15 15 9 16 16 14 17 28 17 28 28 18 29 29 19 30 30 22 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 20 38 38 21 39 39 18 40 40 19 41 41 42 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 105.4347 112.7693 106.3598 114.6949 102.4312 114.1458 118.5145 118.3861 120.0227 112.156 112.9219 102.3763 111.4726 106.505 114.9895 119.101 102.2917 110.1726 128.6934 121.1309 110.0349 128.7342 121.2299 108.9303 120.2588 130.8091 108.5702 120.2246 131.2029 108.8229 113.7431 106.5815 110.6825 108.1137 108.6783 118.53 120.1131 121.3495 118.5089 120.7738 120.7146 113.5684 108.2176 108.6018 109.9602 109.9363 106.2811 118.7432 120.9678 120.2889 118.7237 121.0376 120.2384 110.4418 110.6426 111.602 107.7412 108.2064 108.0762 120.6202 119.7803 119.5976 120.5304 119.8246 119.644 120.7156 119.7405 119.5439 120.7761 119.7019 119.5219 111.3945 110.9111 109.9486 107.8961 108.7574 107.8261 108.6455 106.2188 109.2598 111.3735 111.7897 109.3782 111.5972 103.2116 108.9266 111.5732 111.7482 109.4234 109.7487 110.7912 110.8253 108.2746 108.4973 108.6323 109.9249 110.4291 111.3436 108.5865 108.0134 108.4623 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 11 11 11 27 27 27 6 6 6 27 27 27 1 1 5 5 8 8 1 1 5 5 7 7 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 5 5 5 17 17 17 28 28 28 5 5 5 14 14 14 28 28 28 7 7 29 29 8 8 30 30 11 11 11 31 31 31 32 32 32 9 9 33 33 10 10 34 34 12 12 38 38 13 13 39 39 2 2 2 45 45 45 46 46 46 3 3 3 47 47 47 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 23 23 23 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 23 23 23 24 24 24 5 7 8 5 7 8 5 7 8 25 45 46 26 47 48 1 7 8 1 7 8 14 17 28 14 17 28 9 12 9 12 9 12 10 13 10 13 10 13 10 15 10 15 18 29 18 29 9 16 9 16 19 30 19 30 8 16 8 16 20 33 20 33 21 34 21 34 22 31 32 22 31 32 22 31 32 35 36 37 35 36 37 35 36 37 20 38 20 38 21 39 21 39 42 43 44 42 43 44 42 43 44 18 40 18 40 19 41 19 41 15 40 15 40 16 41 16 41 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -116.3024 9.5666 135.4096 97.2482 -27.4238 -151.6464 -72.818 50.6228 161.4256 176.7717 -59.7875 51.0154 52.1851 175.6259 -73.5712 -129.2161 110.8681 -7.0154 -85.0839 154.973 38.7664 172.2344 51.1872 -70.6995 -51.6281 -172.6753 65.438 -155.3979 80.713 -39.0243 68.7717 -55.1174 -174.8547 113.3627 -67.2857 -130.6965 48.6551 -0.1003 179.2513 -117.0551 62.5855 128.0619 -52.2975 0.0295 179.6701 0.1347 179.7003 -179.2741 0.2915 -179.2534 1.7257 0.0355 -178.9853 0.0482 -179.4567 -179.6239 0.8711 179.4494 -1.1429 -0.9455 178.4622 -0.1138 179.3177 -179.6181 -0.1866 -0.3434 179.7771 179.1137 -0.7658 -0.2825 179.9113 -179.6588 0.535 65.4673 -172.1439 -57.1712 -168.8443 -46.4555 68.5172 -49.9196 72.4692 -172.5581 -177.9443 62.8515 -57.5322 59.18 -60.0242 179.5922 -59.4024 -178.6066 61.0097 -0.3034 -179.799 178.7048 -0.7908 0.4582 -179.9009 -178.9498 0.6911 -176.4667 63.3347 -55.8293 62.1132 -58.0854 -177.2494 -54.5671 -174.7656 66.0703 0.0775 -179.9336 179.9578 -0.0533 -0.1961 179.9675 179.6116 -0.2248 0.2502 -179.7388 179.7467 -0.2423 0.1089 179.9456 -179.5326 0.3041 -175.6035 -56.0862 64.5814 -58.9494 60.5679 -178.7646 63.7461 -176.7366 -56.069 -172.4996 -52.711 67.8441 -57.6118 62.1768 -177.268 65.2578 -174.9535 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 345.20336099999975 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186656 0.1947755 0.1653665 -9.95893 -9.94439 -9.94209 -9.92553 -9.91268 -9.91053 -9.91033 -9.90975 -9.90436 -9.90380 -9.90359 -9.90324 -9.90320 -9.90254 -9.90129 -9.90031 -9.89008 -9.87843 -9.87755 -9.87177 -9.87175 -6.44725 -4.66403 -4.66329 -4.66055 -0.98957 -0.93685 -0.90201 -0.85180 -0.80418 -0.77537 -0.73460 -0.71129 -0.69351 -0.68946 -0.68002 -0.67618 -0.65300 -0.65191 -0.62233 -0.59041 -0.57543 -0.56438 -0.55745 -0.53940 -0.53503 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0.09596 0.80165 -0.09023 -0.43164 0.31852 -0.13858 1.14599 -0.10897 0.40988 -0.07613 -0.07215 -0.51920 0.04008 -0.41746 0.44904 -0.07960 0.15359 0.04626 0.05545 0.32400 0.03967 -0.11662 -0.05603 0.12355 0.42021 0.22628 0.15762 -0.30278 0.40477 0.29839 0.08651 0.14654 -0.02939 -0.19894 -0.14752 -0.15177 -0.05727 -0.17801 -0.00052 0.03213 0.12430 0.15161 0.14275 0.17243 -0.06715 -0.06195 0.00955 -0.06297 0.05784 0.12339 -0.15619 0.03087 0.27169 0.08204 -0.67039 0.17857 0.29184 -0.19997 0.04415 0.09243 -0.19238 -0.28540 -0.16627 -0.07246 0.03221 0.08739 0.01803 0.19699 -0.33282 0.08755 -0.04207 -0.14373 0.10004 -0.09437 -0.01981 0.06954 -0.00965 0.13792 -0.01492 0.11563 0.04082 0.05272 0.05949 0.12362 0.01131 -0.03694 0.12060 0.05270 0.17097 -0.01618 -0.09383 0.36680 0.25060 -0.51224 0.06121 0.70935 0.27472 0.22317 -0.08412 0.01174 -0.01725 -0.15853 -0.26324 0.08805 0.19006 0.11319 -0.14536 0.12562 -0.40756 0.11545 -0.37477 -0.29076 -0.41227 0.43719 -0.67345 0.32226 0.99385 -0.45241 -0.32615 -0.26535 0.26883 0.52136 -0.48208 -0.70168 -0.45360 -0.32236 0.01710 0.79221 -0.20221 -1.45583 -0.49188 -0.95982 -0.18618 -0.48468 -0.06420 -0.40985 0.26001 0.18044 -0.22322 -0.12637 0.07607 -0.38567 0.24955 0.20191 -0.13564 -0.10274 -0.04551 0.07273 0.13791 0.11548 -0.01790 -0.04500 0.38634 0.04287 0.07859 -0.07883 0.01552 -0.00327 0.00412 -0.07069 -0.08915 -0.00394 0.00155 -0.00746 -0.00389 0.00799 -0.10492 0.09629 -0.05305 -0.01062 0.00635 0.00991 0.00575 0.00320 0.00014 0.00598 -0.00239 0.00660 0.00101 0.01028 0.00362 0.03063 0.00169 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 0.1461 -0.7783 -0.9516 1.2380 -147.9520 -156.1764 -159.0611 0.4112 1.8592 -0.9739 6.4445 -1.7799 -4.6646 0.4112 1.8592 -0.9739 -11.6325 16.0740 -48.3611 -30.6954 12.2464 -3.5064 15.8569 -20.8996 18.6073 -1.3918 -4278.3553 -3709.1414 -2526.3367 -1.3072 117.0394 -15.1492 -34.9866 185.8854 -111.8777 -1487.7246 -1142.1636 -1161.1969 -11.7764 40.6421 28.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.20336099999975 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2065443 0.1882792 0.1548422 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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 117032 LenC2= 20845 LenP2D= 63143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 315 315 315 315 316 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1436.46525551798 -1436.50821321113 -0.042957693151 -1436.89638829666 -0.388175085528 -1434.58925633200 2.307131964658 -1436.91783527943 -2.328578947434 -1437.12983183406 -0.211996554628 -1437.13668058963 -0.006848755571 -1437.13934274234 -0.002662152709 -1437.13963302077 -0.000290278431 -1437.13967077074 -0.000037749972 -1437.13967519651 -0.000004425766 -1437.13988467079 -0.000209474276 -1437.13989131586 -0.000006645072 -1437.13988735995 0.000003955913 -1437.13989222083 -0.000004860882 -1437.13989234109 -0.000000120267 -1437.13989234513 -0.000000004039 -1437.13989234567 -0.000000000535 -1437.13989234564 0.000000000025 -1437.13989234568 -0.000000000035 -1437.13989235 20 1.432060523477e+03 -8.937095594162e+03 3.281806129381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 5.74996066e-02 -3.06211729e-01 -3.74383614e-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 15 8 8 8 7 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 0.045692429 -0.022069865 -0.086394894 -0.018245482 0.001963562 -0.015699541 0.020234045 0.010015015 -0.009672679 -0.021381427 0.002184789 0.116120121 0.002197036 -0.023636754 -0.002387006 -0.005518028 0.006920205 0.005496732 0.011237328 0.000005575 0.005005636 0.002000646 -0.001740945 -0.015600081 -0.005176504 -0.000539003 0.017641695 -0.016603585 -0.000569497 -0.000026995 -0.002578737 -0.004308066 0.001430744 -0.011453762 -0.002598434 -0.001856047 -0.002069784 -0.000237735 0.009261247 0.000830766 -0.001838378 -0.003994115 0.004400911 0.000773873 -0.008559943 0.008941513 0.001095030 -0.001942073 0.005939294 0.003347878 -0.007616208 -0.012603483 -0.001818952 -0.002382294 -0.001018900 -0.000584998 0.013535070 0.009751670 0.001343419 -0.009007033 0.011632790 0.001514177 -0.006433289 -0.005892224 0.005275818 0.004705885 -0.022331536 0.005787177 -0.006826555 0.017921259 0.018278435 -0.003697407 -0.000352500 -0.008472800 0.004049604 -0.007662926 0.004904877 -0.003833348 -0.003529888 0.002984114 -0.002298246 0.001999455 -0.001411005 0.009168897 -0.000616415 -0.000055967 0.000391821 -0.002851914 0.000190716 0.003202010 0.000873491 0.000768947 -0.001068277 0.002022975 0.002166476 0.001154557 0.005481502 0.000601427 -0.002341839 0.004005303 0.000385451 -0.004543545 -0.001845148 -0.007066138 -0.002781473 0.001050302 0.000366379 0.008272587 0.002528989 0.001487949 -0.001687101 -0.003025694 -0.000302100 -0.003690077 0.002565503 0.000299522 0.003914304 0.000477202 0.000084051 -0.004999932 0.004702594 0.000482251 0.001139682 -0.004674384 -0.004384364 0.003940032 -0.000781569 -0.001854002 -0.007043930 0.002517448 -0.009607083 0.001512020 -0.004532335 -0.002422162 0.004917255 0.002121782 -0.000619479 -0.003027007 -0.005353443 0.004345252 0.005001592 -0.000062273 0.000327711 -0.000824276 -0.007541929 0.000491412 0.002826553 -0.001268585 0.001514247 -0.005451075 -0.002200069 0.012654592 -0.001230609 0.001341869 0.006560912 0.002185923 0.002601431 -0.000563127 -0.001666247 -0.003897007 -0.002420383 0.003709179 0.116120121 0.013792959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1437.18101679186 -1437.18095875229 0.000058039564 -1437.18095900340 -0.000000251112 -1437.18082463184 0.000134371561 -1437.18083064658 -0.000006014733 -1437.18082850374 0.000002142835 -1437.18083078732 -0.000002283582 -1437.18083086604 -0.000000078718 -1437.18083086787 -0.000000001828 -1437.18083086797 -0.000000000106 -1437.18083086802 -0.000000000045 -1437.18083087 11 1.430456738643e+03 -8.796167549035e+03 3.212475338767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 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 V V V V V V V V V -76.475150 -18.775942 -18.775521 -18.732488 -13.990275 -9.973180 -9.948049 -9.947144 -9.925548 -9.914652 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0.089006 0.094647 0.096799 0.100160 0.101939 0.103679 0.112171 0.114425 0.119316 0.124480 0.128346 0.129320 0.129768 0.133793 0.135604 0.139080 0.143115 0.153466 0.154114 0.156943 0.161756 0.165768 0.170553 0.171819 0.174638 0.179570 0.183033 0.185284 0.190371 0.193349 0.197168 0.199484 0.199856 0.200001 0.206195 0.208286 0.211831 0.215404 0.222206 0.229429 0.230339 0.237091 0.241299 0.250236 0.252034 0.258779 0.262511 0.270051 0.275542 0.278141 0.279791 0.284182 0.286540 0.289291 0.299194 0.305090 0.307659 0.317107 0.323102 0.326612 0.330682 0.333817 0.338323 0.339490 0.343142 0.350839 0.355073 0.357642 0.360559 0.363903 0.369506 0.377594 0.383240 0.386385 0.390899 0.393247 0.398062 0.402047 0.410477 0.414051 0.418436 0.423350 0.426513 0.437081 0.441052 0.446103 0.455701 0.462641 0.465527 0.469421 0.490951 0.498135 0.506321 0.507254 0.516153 0.519120 0.530334 0.536808 0.543376 0.551798 0.560474 0.582155 0.589833 0.593272 0.603635 0.608965 0.612442 0.632524 0.635948 0.649444 0.660511 0.674603 0.677814 0.699594 0.701357 0.714542 0.742693 0.753394 0.773829 0.787398 0.803863 0.811287 0.822315 0.825582 0.834163 0.863440 0.876436 0.887116 0.895533 0.900058 0.902825 0.915919 0.919726 0.923385 0.940720 0.950883 0.956595 0.969598 0.979207 0.985023 0.989555 0.998494 1.005514 1.012636 1.015897 1.022395 1.035352 1.038714 1.061966 1.070050 1.077233 1.089466 1.093212 1.104170 1.117212 1.123172 1.127375 1.142080 1.149888 1.157009 1.160624 1.179275 1.186399 1.195308 1.207311 1.218620 1.243540 1.257055 1.269735 1.285860 1.290631 1.309291 1.328481 1.344664 1.364946 1.382703 1.399988 1.432181 1.485832 1.528104 1.541768 1.576455 1.603986 1.779736 4.752213 4.790922 4.881456 6.351101 22.303407 22.453510 22.479285 22.502199 22.515964 22.536956 22.583795 22.597079 22.622410 22.625658 22.635225 22.639540 22.653216 22.675756 22.685644 22.699978 22.727610 22.744890 22.758223 22.804314 22.820266 31.548593 41.476794 41.497542 41.563432 166.721803 106.132672 29.117496 29.117853 29.119271 22.047715 15.957084 15.960323 15.960286 15.960137 15.952436 15.951062 15.951987 15.951425 15.955848 15.955870 15.954657 15.955982 15.954572 15.953967 15.955844 15.953567 15.956820 15.957917 15.956574 15.956161 15.957154 15.606897 14.671916 14.671042 14.674355 2.478709 2.636559 2.676476 1.805255 1.573633 1.495233 1.494888 1.526459 1.550176 1.594021 1.553998 1.628633 1.673515 1.411132 1.670829 1.626860 1.535997 1.451104 1.524337 1.433012 1.515082 1.443387 1.363519 1.768254 1.157830 1.461785 1.306269 1.262925 1.387081 1.248753 1.117274 1.291472 1.273895 1.333467 1.257949 1.680044 1.332441 1.303532 1.388524 1.312418 1.246149 1.265946 1.231749 1.225649 1.242804 1.187598 1.244462 1.193709 1.311806 1.330143 1.243607 1.304374 1.186015 1.280345 1.451980 1.474832 1.284518 1.164051 1.731768 1.279436 2.041776 1.227204 1.907255 1.902281 2.022837 1.861073 1.828140 1.666773 1.271023 1.843453 1.794663 1.506431 1.494292 2.774746 1.551922 2.458056 2.087361 2.012635 1.164333 1.372965 1.449470 1.469647 1.761133 1.567976 1.428522 1.239309 1.172637 1.275164 1.197627 1.224257 1.410278 1.113443 1.178869 1.140421 1.241460 1.641340 1.056218 1.487688 1.210596 1.185267 1.211378 1.061429 1.260100 1.111356 1.220560 1.330666 1.289439 1.137019 1.361992 1.386742 1.265991 1.207363 1.211218 1.380519 1.390040 1.401667 1.491669 1.328902 1.413069 1.100355 1.196569 1.273100 1.459103 1.497543 1.378001 1.368999 1.306910 1.452890 1.569250 1.462993 1.458227 1.450920 1.495979 1.584276 1.281637 1.534145 1.683687 1.515587 1.628888 1.605708 1.537366 1.489493 1.583208 1.853545 1.890917 1.783065 2.042266 1.633583 1.996368 1.692999 2.194031 2.200865 1.791491 1.842153 1.743264 1.834806 1.877529 1.817103 2.012305 2.012779 1.904988 2.162059 1.689273 1.854949 2.104248 2.087663 2.307782 2.290603 2.068946 2.278497 2.022286 2.073809 2.110790 1.785637 2.131279 2.158175 2.075201 2.056352 2.143644 1.995519 2.003380 2.203059 2.251111 2.275457 2.137480 2.792611 2.607699 1.826330 2.185017 3.351104 2.150324 2.344767 2.352513 2.534425 2.765404 2.429844 2.505990 2.509348 2.365963 2.727608 2.741439 2.546925 2.485845 2.470127 2.487728 2.632643 2.775641 2.734884 2.907037 2.903881 2.873204 2.883777 2.863983 2.930473 2.907536 2.902042 2.841754 2.910209 2.824159 2.950326 2.974940 2.930557 2.930591 2.815479 2.838523 3.009258 2.946872 2.962556 2.611997 2.673776 2.735663 2.622593 2.794367 2.863093 2.745877 2.715337 2.726347 2.798947 2.845521 2.612994 2.751937 2.616991 2.772599 2.655859 2.741217 2.853564 2.707721 2.867527 2.971441 2.998497 2.813385 2.947005 3.026672 2.966256 3.035785 2.811492 2.904027 3.327772 3.066048 2.958884 4.387963 4.369267 4.915561 5.293971 11.514423 11.478012 11.505208 25.479980 57.409204 57.406839 57.406439 57.404991 57.415749 57.411372 57.404670 57.401417 57.387929 57.399431 57.385362 57.400814 57.392079 57.376598 57.400435 57.407658 57.412358 57.395008 57.398365 57.387449 57.383930 80.071050 105.849175 105.848077 105.842634 431.543193 1.430456738643D+03 PT28782.800S 2017-10-17T09:48:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74225 1.22728 0.95451 1.02505 1.04080 0.18629 1.82979 1.83100 1.83314 0.16551 0.16521 0.16477 0.56247 0.57902 0.59059 0.30422 0.36399 0.12254 1.13232 0.85942 0.92942 0.95789 0.98504 1.30761 1.15823 0.22161 0.50773 0.43743 1.13230 0.85943 0.92846 0.95432 1.23670 1.00019 1.21838 0.46608 0.23934 0.46299 1.13248 0.85919 0.94722 1.01093 1.19057 1.18656 1.03033 0.46481 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74234 1.22716 0.95614 1.02411 1.05373 0.29941 1.82750 1.82940 1.83014 0.16630 0.16572 0.16490 0.52586 0.55223 0.56712 0.32362 0.37385 0.12674 1.13245 0.85936 0.93837 0.96263 0.95207 1.29523 1.14342 0.26318 0.50966 0.44579 1.13244 0.85935 0.93934 0.95669 1.22818 0.98350 1.18318 0.47621 0.27666 0.45850 1.13269 0.85909 0.95859 1.02116 1.19063 1.18228 0.94395 0.49831 0.50591 0.35558 1.15928 0.83102 0.81947 0.78283 1.19092 0.89379 0.97780 0.42984 0.04124 0.15338 1.17438 0.81367 0.69349 0.87429 0.86594 0.80544 0.88829 0.11032 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0.50873 0.26642 0.50983 0.25642 0.50704 0.28224 0.50791 0.25578 0.51178 0.25934 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 P O O O N 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 1.243715 -0.502143 -0.494040 -0.648192 -0.279574 -0.686805 0.348587 0.460512 0.150627 0.181460 -0.037814 -0.366206 -0.444401 -0.363108 -0.406904 -0.403625 -0.708583 -0.252354 -0.247193 -0.231883 -0.232708 -0.697832 -0.217991 -0.243249 -0.657736 -0.648622 0.285126 0.218090 0.272659 0.278270 0.192031 0.186762 0.241259 0.240278 0.210023 0.196956 0.249508 0.227878 0.228827 0.225508 0.225287 0.208412 0.205450 0.241953 0.207617 0.243419 0.224263 0.235004 0.206958 0.224854 0.233750 0.210716 0.236316 0.228886 0.00000 6.51252556e-02 1.44465757e-02 -3.27808040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1655 0.0367 -0.8332 0.8503 -146.3279 -154.1902 -159.7877 0.1757 -0.2738 0.7514 7.1073 -0.7549 -6.3524 0.1757 -0.2738 0.7514 -21.2571 41.9786 -50.9310 -27.6373 23.9459 5.1322 13.4476 -19.6697 23.9157 -0.5397 -4411.3693 -3970.1512 -2612.2852 33.5935 63.7222 9.0270 -133.3475 151.0327 -202.1325 -1564.8333 -1185.0952 -1228.2518 -33.8253 30.0581 47.2594 0 -1437.1808309 8.699E-9 1.293E-4 5.2841349,-0.5612625,-4.7228724,0.1306559,-0.2035931,0.5586285 C01 [X(C21H28N1O3P1)] 0.0651253 0.0144466 -0.327808 @ -0.000040020 0.000645336 -0.000646154 0.000239055 -0.000104536 0.000135172 -0.000688659 -0.000187381 0.000377963 0.000007806 -0.000296134 0.000100597 -0.000239592 0.000053514 -0.000135064 0.000191800 -0.000452751 0.000049752 0.000065250 -0.000018309 0.000092177 -0.000093816 0.000172128 0.000054494 0.000071407 0.000007394 0.000019933 -0.000035164 0.000004566 0.000011555 -0.000138689 -0.000247796 -0.000064815 -0.000000382 0.000068596 0.000103586 0.000007768 -0.000072066 0.000038753 0.000111700 0.000110735 0.000210340 -0.000021707 0.000020064 0.000044806 0.000017494 -0.000005920 -0.000006750 0.000165680 -0.000019857 0.000010742 -0.000018494 0.000030873 -0.000099493 0.000040336 -0.000003029 0.000001679 -0.000051997 -0.000014139 -0.000015509 0.000013057 0.000000394 0.000014078 0.000212422 -0.000085655 -0.000118073 0.000119762 0.000167305 -0.000139183 0.000081721 -0.000025699 -0.000210063 -0.000105476 0.000023730 0.000056488 0.000157324 -0.000171673 -0.000077716 0.000130064 -0.000009749 -0.000062122 -0.000038145 0.000052001 0.000055710 -0.000057531 0.000006457 -0.000015350 0.000009365 0.000005438 -0.000002851 -0.000016606 0.000018094 -0.000035414 -0.000042702 -0.000011034 -0.000084601 -0.000004207 -0.000002245 -0.000019224 -0.000005346 -0.000000087 -0.000006400 -0.000009079 0.000030665 -0.000007301 0.000011732 0.000001951 0.000002766 -0.000016162 0.000052479 0.000019071 -0.000009072 -0.000000715 0.000006897 -0.000007094 -0.000022308 0.000008538 0.000017569 0.000012719 -0.000002166 0.000005589 -0.000001733 -0.000009637 -0.000080011 0.000099448 0.000004072 -0.000035355 -0.000056460 0.000044024 -0.000089292 0.000149507 0.000004630 0.000002461 0.000009652 0.000112029 0.000020862 -0.000050912 0.000009015 0.000054871 -0.000024902 0.000019152 0.000050562 0.000112165 0.000071004 -0.000004476 -0.000022068 -0.000062019 0.000041974 0.000012020 -0.000025450 0.000041561 0.000030461 0.000013223 0.000028053 0.000005613 0.000059370 -0.000021594 0.000052000 0.000000569 -0.000046576 -0.000048148 0.000093170 345.20336099999975 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000182350 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.20336099999975 0 1 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30317.inp" -scrdir="/scratch/" chk=000182350-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 000182350 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 31 16 16 16 14 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 30.9737634 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000859 0.000149 0.103776 0.023363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.489778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2716.0546379622 324 748 324 100 100 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 C21H28NO3P 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 0 345.20336099999975 AuxInfo=1/0/N:22,25,26,17,14,23,24,20,21,18,19,15,16,12,13,11,9,10,7,8,6,5,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1,26.4/rA:54P4OOO1NCC3C3C3C3CC3C3CC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s8s9;s5;s7;s8;s11;s9;s10;s11;s12;s13;s15s18;s16s19;s14;s2;s3;s23;s24;s5;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2065443 0.1882792 0.1548422 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= 23436 NPrTT= 117032 LenC2= 20845 LenP2D= 63143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 315 315 315 315 316 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1436.49938795750 -1436.34018053577 0.159207421737 -1436.74962697096 -0.409446435196 -1435.23041364642 1.519213324541 -1437.10684988725 -1.876436240833 -1437.16921342055 -0.062363533290 -1437.17868829147 -0.009474870927 -1437.18023346436 -0.001545172890 -1437.18051627398 -0.000282809618 -1437.18053764381 -0.000021369827 -1437.18054125211 -0.000003608300 -1437.18088706446 -0.000345812357 -1437.18089436515 -0.000007300690 -1437.18088783159 0.000006533568 -1437.18089554126 -0.000007709671 -1437.18089581865 -0.000000277388 -1437.18089582656 -0.000000007914 -1437.18089582726 -0.000000000704 -1437.18089582728 -0.000000000019 -1437.18089582725 0.000000000035 -1437.18089583 20 1.430456485839e+03 -8.796166512874e+03 3.212474493246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 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= 800000000 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= 2.24D-14 1.00D-09 XBig12= 5.24D+02 9.55D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.23D+02 1.80D+00. 162 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.37D-01 4.67D-02. 162 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.45D-04 6.32D-04. 96 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.46D-08 9.39D-06. 8 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.98D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.68D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 755 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.743 -32.194 243.156 -6.542 27.416 276.004 531.921 -88.899 383.826 6.873 87.066 581.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13677.100S 2017-10-17T10:45:42.000+02:00 -76.47518 -18.77594 -18.77559 -18.73253 -13.99023 -9.97318 -9.94805 -9.94715 -9.92553 -9.91465 -9.91442 -9.91420 -9.91227 -9.90899 -9.90833 -9.90815 -9.90724 -9.90720 -9.90593 -9.90542 -9.90321 -9.88781 -9.88716 -9.88702 -9.87541 -9.87196 -6.44590 -4.66285 -4.66274 -4.66014 -0.94763 -0.91345 -0.86226 -0.84275 -0.79902 -0.76868 -0.72929 -0.70569 -0.68908 -0.68433 -0.67768 -0.67454 -0.64882 -0.64647 -0.61871 -0.58432 -0.57235 -0.56025 -0.55538 -0.53545 -0.53058 -0.52012 -0.51211 -0.50030 -0.46878 -0.45487 -0.44418 -0.43853 -0.43720 -0.41518 -0.41372 -0.40923 -0.40013 -0.39319 -0.38658 -0.38539 -0.37617 -0.37457 -0.37234 -0.36980 -0.36642 -0.36304 -0.35926 -0.35540 -0.34448 -0.34218 -0.33747 -0.32988 -0.32279 -0.32063 -0.31831 -0.31729 -0.31340 -0.30853 -0.29852 -0.29693 -0.28808 -0.28613 -0.28005 -0.27767 -0.27414 -0.25646 -0.24773 -0.24040 -0.23568 -0.22572 -0.22354 -0.21546 -0.19777 -0.17581 -0.07051 -0.05877 -0.03162 -0.02066 -0.00198 0.03050 0.03612 0.05215 0.07298 0.08190 0.08899 0.09462 0.09680 0.10016 0.10193 0.10367 0.11217 0.11440 0.11931 0.12447 0.12834 0.12931 0.12975 0.13379 0.13560 0.13907 0.14311 0.15346 0.15411 0.15693 0.16175 0.16575 0.17055 0.17180 0.17465 0.17957 0.18304 0.18528 0.19036 0.19335 0.19717 0.19948 0.19985 0.20000 0.20620 0.20827 0.21182 0.21538 0.22220 0.22941 0.23032 0.23708 0.24129 0.25021 0.25201 0.25873 0.26251 0.27007 0.27553 0.27813 0.27975 0.28418 0.28651 0.28928 0.29916 0.30508 0.30764 0.31711 0.32310 0.32660 0.33069 0.33382 0.33833 0.33949 0.34311 0.35085 0.35508 0.35762 0.36056 0.36389 0.36951 0.37758 0.38322 0.38633 0.39090 0.39324 0.39803 0.40203 0.41046 0.41406 0.41845 0.42334 0.42653 0.43708 0.44102 0.44608 0.45571 0.46264 0.46551 0.46941 0.49095 0.49812 0.50632 0.50726 0.51613 0.51914 0.53035 0.53675 0.54335 0.55178 0.56046 0.58213 0.58978 0.59319 0.60360 0.60895 0.61246 0.63252 0.63595 0.64945 0.66052 0.67464 0.67779 0.69962 0.70134 0.71455 0.74268 0.75338 0.77385 0.78737 0.80387 0.81127 0.82232 0.82555 0.83413 0.86343 0.87642 0.88711 0.89553 0.90007 0.90280 0.91592 0.91971 0.92337 0.94071 0.95087 0.95658 0.96959 0.97919 0.98502 0.98955 0.99850 1.00550 1.01261 1.01590 1.02239 1.03535 1.03872 1.06197 1.07004 1.07724 1.08945 1.09321 1.10417 1.11721 1.12316 1.12736 1.14207 1.14988 1.15699 1.16063 1.17928 1.18641 1.19530 1.20730 1.21860 1.24352 1.25705 1.26971 1.28585 1.29060 1.30928 1.32846 1.34465 1.36495 1.38270 1.39997 1.43214 1.48582 1.52811 1.54174 1.57643 1.60398 1.77968 4.75217 4.79090 4.88143 6.35107 22.30340 22.45350 22.47928 22.50219 22.51597 22.53695 22.58379 22.59707 22.62241 22.62567 22.63522 22.63954 22.65323 22.67576 22.68564 22.69998 22.72761 22.74489 22.75822 22.80431 22.82027 31.54864 41.47675 41.49752 41.56340 166.72178 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 P O O O N 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 1.242565 -0.501957 -0.493763 -0.648026 -0.279719 -0.685813 0.348417 0.460393 0.150544 0.181473 -0.037695 -0.366158 -0.444668 -0.363385 -0.406918 -0.403706 -0.708432 -0.252357 -0.247174 -0.231851 -0.232674 -0.697713 -0.217726 -0.243367 -0.657940 -0.648832 0.285063 0.218080 0.272624 0.278458 0.192068 0.186808 0.241284 0.240323 0.209994 0.196916 0.249470 0.227887 0.228834 0.225507 0.225270 0.208401 0.205439 0.241903 0.207620 0.243412 0.224281 0.235093 0.206992 0.224883 0.233798 0.210754 0.236369 0.228952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O N C C C C C C C C C C C C C C C C C C C C C 1.242565 -0.501957 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