Gaussian 09 GINC-KIMIK2034 CBGUSER 000268692 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2025.inp" -scrdir="/scratch/" chk=000268692.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 000268692 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 4 7 11 12 18 19 4 5 6 8 23 24 9 25 26 7 10 13 27 28 29 12 30 31 14 32 16 17 33 34 15 35 15 36 37 20 38 21 39 40 41 42 43 44 45 22 46 22 47 48 1.5088 1.4294 1.4306 1.5012 1.4932 1.4942 1.5713 1.541 1.522 1.533 1.1109 1.1048 1.5326 1.1136 1.1065 1.4242 1.3832 1.3944 1.0959 1.0969 1.0942 1.5402 1.1071 1.1075 1.4077 1.0877 1.4082 1.4128 1.1111 1.1123 1.4038 1.0864 1.3947 1.0868 1.0896 1.3959 1.0883 1.3937 1.0871 1.1022 1.0993 1.102 1.1021 1.0992 1.1018 1.3977 1.0898 1.3995 1.0896 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 12 12 18 4 4 4 5 5 6 1 1 1 3 3 23 3 3 3 9 9 25 3 3 7 1 1 6 3 3 3 27 27 28 5 5 5 12 12 30 6 6 14 1 1 16 2 2 2 9 9 33 7 7 15 10 10 15 13 13 14 11 11 20 11 11 21 2 2 2 40 40 41 2 2 2 43 43 44 16 16 22 17 17 22 20 20 21 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 11 11 18 19 19 5 6 8 6 8 8 3 23 24 23 24 24 9 25 26 25 26 26 7 10 10 6 13 13 27 28 29 28 29 29 12 30 31 30 31 31 14 32 32 16 17 17 9 33 34 33 34 34 15 35 35 15 36 36 14 37 37 20 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 22 47 47 21 48 48 108.1839 117.4614 123.0951 111.2294 110.2808 110.0446 111.0353 102.5893 110.8045 110.3639 111.9633 109.6952 107.1131 107.0951 111.8089 111.0019 111.8925 107.8517 113.9673 109.3553 109.3675 109.0696 109.6803 105.0161 110.6555 129.2805 120.0639 111.0509 127.5233 121.1732 111.0789 111.2381 111.9899 107.0592 107.5508 107.6952 111.7559 110.1563 110.1675 108.698 109.824 106.0695 119.0397 120.851 120.1093 122.6341 117.5848 119.742 110.6333 112.8679 108.2394 109.4178 109.1239 106.4092 117.8893 121.3097 120.7879 120.5638 119.4221 120.013 121.2585 118.9701 119.7711 119.6574 120.6698 119.668 119.6573 120.2042 120.1228 109.0227 115.0172 108.7647 108.3711 106.9927 108.3823 108.9043 115.106 108.9423 108.232 106.7858 108.5562 120.7071 119.4397 119.8518 120.6579 119.5697 119.7719 119.5687 120.2573 120.174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 4 4 11 11 4 4 7 7 18 18 18 19 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 8 4 4 4 5 5 5 6 6 6 3 3 3 25 25 25 26 26 26 3 3 10 10 3 3 7 7 1 1 6 6 5 5 5 30 30 30 31 31 31 6 6 32 32 1 1 17 17 1 1 16 16 7 7 35 35 10 10 36 36 11 11 38 38 11 11 39 39 16 16 46 46 17 17 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 4 4 7 7 7 7 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 6 13 6 13 16 17 16 17 9 33 34 9 33 34 40 41 42 40 41 42 43 44 45 43 44 45 1 23 24 1 23 24 1 23 24 9 25 26 9 25 26 9 25 26 7 10 7 10 7 10 27 28 29 27 28 29 27 28 29 12 30 31 12 30 31 12 30 31 1 13 1 13 14 32 14 32 15 35 15 35 2 33 34 2 33 34 2 33 34 15 36 15 36 20 38 20 38 21 39 21 39 14 37 14 37 13 37 13 37 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48 4.0328 -115.1127 126.9494 -140.8949 99.9597 -17.9783 -0.1231 174.0926 142.3886 -43.3957 130.1887 -52.0904 -9.1466 168.5743 -74.0298 48.9505 166.4538 163.5885 -73.4312 44.0721 58.6953 -63.2282 175.0302 -178.7866 59.2899 -62.4517 -178.0611 60.2257 -61.94 58.863 -62.8503 174.984 -123.9267 -7.3328 113.2085 -6.0288 110.5651 -128.8936 110.9885 -132.4175 -11.8763 -65.896 56.4562 170.948 -178.9648 -56.6126 57.8792 58.5348 -179.1129 -64.6212 6.1652 -173.6979 124.5376 -55.3255 -111.6413 68.4956 -179.2681 -60.1177 60.4547 56.1726 175.323 -64.1045 -66.7076 52.4428 173.0153 174.0273 -65.0305 51.645 51.5184 172.4606 -70.8639 -62.987 57.9551 174.6307 -4.05 -178.6895 175.8276 1.188 179.4373 -0.5559 -0.4147 179.5921 -174.7188 3.9728 -1.0301 177.6615 -67.0987 167.9403 51.8836 171.1153 46.1543 -69.9023 55.4799 -69.4811 174.4623 -0.4668 179.9119 179.5265 -0.0948 176.4619 -4.3425 -1.2116 177.984 -176.921 1.6361 0.8685 179.4257 0.1379 179.9455 -178.5608 1.2468 0.6158 -179.1903 -179.7651 0.4288 0.8181 -179.6231 -178.3856 1.1732 -0.1241 179.6063 -178.6824 1.048 -0.0736 179.9003 -179.6305 0.3433 -0.2763 179.7498 179.9938 0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14838 LenP2D= 46299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.86D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00291 0.00312 0.00340 0.00378 0.00427 0.00457 0.00575 0.00626 0.01234 0.01301 0.01436 0.01827 0.01908 0.01945 0.02003 0.02057 0.02066 0.02084 0.02099 0.02106 0.02112 0.02117 0.02131 0.02138 0.02141 0.02150 0.02180 0.02583 0.03321 0.03493 0.04036 0.04165 0.04414 0.04693 0.04812 0.04999 0.05410 0.05478 0.05604 0.05661 0.06808 0.06880 0.07220 0.07263 0.07767 0.08274 0.08343 0.08771 0.08820 0.09416 0.12129 0.12217 0.12486 0.12998 0.15190 0.15592 0.15959 0.15991 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16011 0.16023 0.16032 0.16047 0.16080 0.16110 0.16284 0.17337 0.17886 0.19365 0.21798 0.21919 0.21991 0.22214 0.22557 0.22726 0.23252 0.23713 0.24350 0.24599 0.24960 0.25173 0.28209 0.28736 0.28950 0.29262 0.29280 0.30641 0.31641 0.32313 0.32346 0.32512 0.32578 0.32734 0.32968 0.32978 0.33077 0.33173 0.33278 0.33466 0.33487 0.33513 0.33727 0.33771 0.34017 0.34137 0.34282 0.34614 0.34843 0.34857 0.34872 0.34953 0.35111 0.35166 0.35202 0.35247 0.35827 0.36759 0.38784 0.40427 0.40967 0.41580 0.42989 0.43226 0.44165 0.45051 0.45367 0.45768 0.46010 0.47048 0.48878 0.50802 RFO step: Lambda=-1.62276371D-07. 1 2 3 0.00148797 0.00000184 0.00000000 0.00000136 0.00000005 0.00000005 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 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 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 2.81429 2.68031 2.66337 2.80317 2.78951 2.79066 2.96115 2.93248 2.90242 2.94326 2.10219 2.08687 2.92023 2.09122 2.09706 2.69307 2.64797 2.67374 2.08896 2.08831 2.08932 2.92109 2.09312 2.09432 2.68453 2.07177 2.69720 2.69627 2.12170 2.09382 2.67755 2.06464 2.67111 2.06949 2.07158 2.66250 2.06572 2.66430 2.06856 2.08592 2.11859 2.08738 2.08803 2.11796 2.08749 2.67427 2.07171 2.67152 2.07161 2.06913 1.89979 2.13072 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2.80325 2.78946 2.79060 2.96125 2.93261 2.90240 2.94321 2.10228 2.08685 2.92033 2.09123 2.09701 2.69301 2.64800 2.67379 2.08889 2.08825 2.08925 2.92110 2.09312 2.09423 2.68449 2.07172 2.69723 2.69624 2.12174 2.09385 2.67748 2.06463 2.67110 2.06948 2.07156 2.66247 2.06570 2.66430 2.06852 2.08595 2.11854 2.08736 2.08802 2.11792 2.08748 2.67424 2.07170 2.67150 2.07159 2.06911 1.89975 2.13071 2.24895 1.97751 1.95592 1.95033 1.95424 1.76217 1.92328 1.96443 1.95237 1.89817 1.83167 1.92544 1.92067 1.92453 1.96657 1.89468 2.01123 1.91017 1.89956 1.88985 1.89278 1.85386 1.91858 2.26051 2.10363 1.91003 2.26749 2.10417 1.92827 1.92837 1.94541 1.88289 1.89031 1.88675 1.96037 1.93090 1.92570 1.87546 1.91513 1.85258 2.08542 2.10202 2.09570 2.12618 2.09255 2.06371 1.98478 1.94181 1.87241 1.90229 1.89389 1.86404 2.06429 2.12594 2.09214 2.08932 2.09734 2.09646 2.11932 2.07507 2.08874 2.10231 2.09481 2.08483 2.10617 2.09346 2.08341 1.92978 1.97407 1.91003 1.88384 1.87722 1.88591 1.91393 1.98105 1.91428 1.88202 1.88525 1.88469 2.11269 2.07708 2.09329 2.10884 2.08016 2.09416 2.07248 2.10507 2.10561 0.40085 -1.67194 2.52104 -2.82630 1.38410 -0.70611 -0.22025 2.86184 3.01446 -0.18664 2.76592 -0.33340 -0.47971 2.70416 -1.18037 0.97562 3.00855 2.87610 -1.25108 0.78184 1.05490 -1.06007 3.11961 -2.99867 1.16955 -0.93396 -3.06130 1.11591 -0.99373 0.98074 -1.12522 3.04832 -2.49856 -0.42516 1.69478 -0.40483 1.66857 -2.49467 1.59970 -2.61008 -0.49013 -1.08989 1.04437 3.06342 -3.06091 -0.92665 1.09239 1.07889 -3.07003 -1.05099 0.29162 -2.88290 2.37806 -0.79646 -1.73163 1.37704 -3.03942 -0.95715 1.14110 1.05778 3.14005 -1.04488 -1.12281 0.95946 3.05771 3.03749 -1.15006 0.89469 0.89238 2.98801 -1.25042 -1.11217 0.98346 3.02821 -0.06004 3.13454 3.11103 0.02243 -3.11578 0.03650 -0.01012 -3.14102 -3.09492 0.00312 -0.01849 3.07954 -1.04202 3.06380 1.04005 3.11365 0.93629 -1.08746 1.10672 -1.07064 -3.09439 -0.00541 -3.13510 3.12553 -0.00416 -3.11756 -0.02960 -0.01757 3.07040 3.11407 -0.04618 0.01325 3.13618 0.00289 3.13254 -3.09602 0.03363 0.00909 -3.12046 3.13879 0.00924 0.00691 3.13150 -3.08136 0.04323 0.00188 3.13619 -3.12116 0.01315 0.00840 3.14144 -3.11604 0.01701 -0.01277 3.13737 3.13615 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.008511 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.976302e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 4 7 11 12 18 19 4 5 6 8 23 24 9 25 26 7 10 13 27 28 29 12 30 31 14 32 16 17 33 34 15 35 15 36 37 20 38 21 39 40 41 42 43 44 45 22 46 22 47 48 1.4893 1.4184 1.4094 1.4834 1.4761 1.4768 1.567 1.5518 1.5359 1.5575 1.1124 1.1043 1.5453 1.1066 1.1097 1.4251 1.4012 1.4149 1.1054 1.1051 1.1056 1.5458 1.1076 1.1083 1.4206 1.0963 1.4273 1.4268 1.1228 1.108 1.4169 1.0926 1.4135 1.0951 1.0962 1.4089 1.0931 1.4099 1.0946 1.1038 1.1211 1.1046 1.1049 1.1208 1.1047 1.4152 1.0963 1.4137 1.0962 1.0949 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 7 12 12 18 4 4 4 5 5 6 1 1 1 3 3 23 3 3 3 9 9 25 3 3 7 1 1 6 3 3 3 27 27 28 5 5 5 12 12 30 6 6 14 1 1 16 2 2 2 9 9 33 7 7 15 10 10 15 13 13 14 11 11 20 11 11 21 2 2 2 40 40 41 2 2 2 43 43 44 16 16 22 17 17 22 20 20 21 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 11 11 18 19 19 5 6 8 6 8 8 3 23 24 23 24 24 9 25 26 25 26 26 7 10 10 6 13 13 27 28 29 28 29 29 12 30 31 30 31 31 14 32 32 16 17 17 9 33 34 33 34 34 15 35 35 15 36 36 14 37 37 20 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 22 47 47 21 48 48 108.8502 122.0813 128.8552 113.2967 112.0841 111.7393 111.9686 100.9713 110.193 112.5562 111.866 108.7484 104.9474 110.3286 110.0355 110.262 112.6794 108.5604 115.2382 109.4379 108.8372 108.2695 108.4535 106.2273 109.9255 129.5181 120.5305 109.4362 129.9184 120.5596 110.4847 110.4871 111.4644 107.8823 108.3044 108.1013 112.3077 110.6393 110.3324 107.4628 109.7264 106.1502 119.4853 120.4378 120.074 121.8239 119.8932 118.2395 113.7061 111.2544 107.2878 108.998 108.5133 106.8067 118.275 121.8134 119.865 119.709 120.1661 120.1212 121.4282 118.8886 119.6797 120.4551 120.0233 119.4497 120.6773 119.946 119.3681 110.5678 113.0938 109.4429 107.9361 107.5601 108.0582 109.6571 113.4976 109.691 107.8308 108.0136 107.9889 121.0477 119.006 119.9391 120.8266 119.1844 119.9877 118.7441 120.6138 120.6403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 4 4 11 11 4 4 7 7 18 18 18 19 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 8 4 4 4 5 5 5 6 6 6 3 3 3 25 25 25 26 26 26 3 3 10 10 3 3 7 7 1 1 6 6 5 5 5 30 30 30 31 31 31 6 6 32 32 1 1 17 17 1 1 16 16 7 7 35 35 10 10 36 36 11 11 38 38 11 11 39 39 16 16 46 46 17 17 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 4 4 7 7 7 7 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 6 13 6 13 16 17 16 17 9 33 34 9 33 34 40 41 42 40 41 42 43 44 45 43 44 45 1 23 24 1 23 24 1 23 24 9 25 26 9 25 26 9 25 26 7 10 7 10 7 10 27 28 29 27 28 29 27 28 29 12 30 31 12 30 31 12 30 31 1 13 1 13 14 32 14 32 15 35 15 35 2 33 34 2 33 34 2 33 34 15 36 15 36 20 38 20 38 21 39 21 39 14 37 14 37 13 37 13 37 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 22.9558 -95.8051 144.4317 -161.9139 79.3252 -40.438 -12.6174 163.9629 172.6822 -10.7375 158.4057 -19.1532 -27.5157 154.9255 -67.7262 55.7971 172.2834 164.6914 -71.7853 44.701 60.3144 -60.8556 178.6211 -171.9236 66.9064 -53.6169 -175.3845 63.9612 -56.9203 56.2065 -64.4478 174.6707 -143.1483 -24.3425 97.1241 -23.1796 95.6261 -142.9073 91.6637 -149.5305 -28.0639 -62.3596 59.9075 175.5975 -175.2999 -53.0328 62.6572 61.9003 -175.8326 -60.1426 16.6936 -165.1821 136.2415 -45.6342 -99.2263 78.898 -174.1707 -54.8629 65.3558 60.5828 179.8906 -59.8907 -64.3559 54.9519 175.1706 174.0126 -65.9117 51.2534 51.1211 171.1969 -71.638 -63.7385 56.3373 173.5023 -3.4307 179.6148 178.2492 1.2946 -178.5304 2.089 -0.5777 -179.9583 -177.3292 0.1827 -1.0747 176.4373 -59.7821 175.4747 59.5127 178.3154 53.5722 -62.3898 63.3181 -61.4251 -177.3871 -0.3178 -179.6158 179.0651 -0.2329 -178.6081 -1.7071 -1.0104 175.8906 178.414 -2.6569 0.7684 179.6974 0.1753 179.4885 -177.3867 1.9265 0.5227 -178.7851 179.8211 0.5132 0.3889 179.4109 -176.5297 2.4923 0.1036 179.6825 -178.8316 0.7473 0.4934 180.0014 -178.5196 0.9884 -0.7385 179.7536 179.686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.712278 0.000000 2.478045 4.425816 0.000000 1.508818 4.649562 1.571282 0.000000 3.613852 3.065730 1.540988 2.565504 0.000000 2.352439 5.340704 1.521974 2.414087 2.514620 0.000000 1.429417 6.022663 2.423609 2.380306 3.550009 1.424175 0.000000 3.487973 5.388279 1.533041 2.555443 2.547939 2.497860 3.425582 0.000000 4.516781 2.501098 2.577225 3.142286 1.532565 3.904604 4.811640 3.065083 0.000000 3.649361 5.939565 2.625876 3.777610 3.175118 1.383180 2.432109 3.254238 4.648614 0.000000 1.430551 6.886719 3.707610 2.512716 4.937580 3.624423 2.514520 4.383538 5.651570 4.857046 0.000000 5.756309 1.501215 3.935190 4.484925 2.543792 5.054111 5.983878 4.521032 1.540219 5.588403 6.945013 0.000000 2.532874 7.112152 3.747817 3.740522 4.753628 2.455271 1.394365 4.654834 6.111523 2.838971 3.177380 7.183594 0.000000 4.195403 7.048517 3.870914 4.747738 4.476426 2.405258 2.779994 4.517465 5.984850 1.407736 5.221480 6.861912 2.438745 0.000000 3.763222 7.555226 4.295091 4.726814 5.110761 2.788368 2.397086 5.080703 6.592882 2.433824 4.537551 7.549209 1.403776 1.394665 0.000000 2.490423 8.170211 4.581648 3.684470 5.959170 4.180226 2.976552 5.013897 6.797037 5.190067 1.408194 8.147405 3.147639 5.275253 4.409046 0.000000 2.431940 6.950438 4.490399 3.005311 5.518649 4.746372 3.761860 5.158120 5.918141 6.061053 1.412820 7.127622 4.482990 6.529188 5.864451 2.439890 0.000000 5.831215 1.493247 4.981442 4.746477 3.917056 6.033394 6.466400 5.916638 3.097035 6.874808 6.781416 2.471209 7.608649 7.967019 8.280083 8.153729 6.539724 0.000000 7.047020 1.494230 5.728256 6.078071 4.267425 6.484244 7.220832 6.675286 3.805449 6.867295 8.263562 2.457932 8.190279 7.888426 8.478316 9.526508 8.348738 2.447865 0.000000 3.752151 9.306008 5.873603 4.839308 7.244965 5.569403 4.364542 6.195607 7.958511 6.573385 2.424189 9.317239 4.418005 6.596612 5.644150 1.395863 2.799931 9.133902 10.686092 0.000000 3.712924 8.264328 5.800169 4.346559 6.887772 6.000097 4.927895 6.307221 7.225977 7.272698 2.426327 8.445554 5.442469 7.626820 6.831856 2.801121 1.393698 7.739977 9.659564 2.417142 0.000000 4.235106 9.356403 6.396362 5.114881 7.653129 6.352618 5.178962 6.766516 8.153401 7.500647 2.806507 9.457484 5.424084 7.664390 6.746707 2.427832 2.426974 8.961565 10.754510 1.397657 1.399516 0.000000 2.120365 3.864672 2.225780 1.110861 2.559023 3.107950 3.066026 3.384376 2.883465 4.393897 3.070866 3.981754 4.333675 5.355170 5.323524 4.401891 3.190086 3.783612 5.297222 5.466523 4.555192 5.538101 0.000000 2.176173 5.226627 2.232510 1.104811 3.273347 3.244760 3.188402 2.572695 3.460896 4.579641 2.614877 4.897349 4.508360 5.574710 5.540580 3.707315 2.836103 5.133289 6.705753 4.667743 4.013131 4.800738 1.790833 0.000000 3.547081 2.650912 2.179947 2.769979 1.113582 2.727976 3.493758 3.504277 2.168869 3.369535 4.919775 2.714369 4.561269 4.465050 4.950137 6.012862 5.442203 3.527292 3.779440 7.295657 6.835713 7.657351 2.438124 3.683104 0.000000 4.403067 3.514310 2.174852 3.517794 1.106527 2.735578 4.015082 2.827697 2.171489 2.888318 5.761770 2.812308 5.056488 4.210678 5.112197 6.641992 6.485032 4.635153 4.431911 7.977634 7.845777 8.513575 3.636742 4.206706 1.761525 0.000000 4.354611 5.645450 2.181695 3.519036 2.780066 2.809696 3.995780 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2.989908 4.158929 4.182000 5.153317 5.130781 4.368306 3.062299 3.845819 5.532235 5.413774 4.437295 5.459960 0.000000 2.136428 5.174884 2.238160 1.104325 3.177245 3.314263 3.248591 2.636145 3.290163 4.678810 2.731446 4.730197 4.599610 5.701776 5.656038 4.002413 2.797884 4.976091 6.645761 4.973268 4.074228 5.021920 1.799749 0.000000 3.815104 2.631606 2.185334 2.821607 1.106629 2.759865 3.693865 3.526744 2.164445 3.292938 5.071917 2.721802 4.784990 4.481750 5.090825 6.266322 5.468916 3.289585 3.822737 7.506971 6.862073 7.780613 2.459824 3.610981 0.000000 4.499396 3.457187 2.179817 3.534110 1.109717 2.827150 4.158806 2.807463 2.169127 2.969704 5.866987 2.826300 5.244168 4.352791 5.299019 6.917328 6.461277 4.488449 4.414922 8.241214 7.866138 8.674389 3.679764 4.122034 1.772696 0.000000 4.116074 5.734327 2.202920 3.527280 2.836098 2.797844 3.855856 1.105430 3.522448 3.175084 5.317980 4.777853 4.936291 4.409724 5.140730 6.052741 6.131795 6.462010 6.855109 7.338471 7.403392 7.951664 4.347764 3.721469 3.822359 2.615200 0.000000 2.983354 6.449357 2.202694 2.767336 3.533982 2.720524 3.100945 1.105088 4.156783 3.628517 3.904705 5.648341 4.220221 4.610712 4.843736 4.515559 4.753236 6.818143 7.764089 5.712257 5.900427 6.330240 3.838993 2.732732 4.364718 3.814779 1.787011 0.000000 3.835824 5.339352 2.215508 2.867831 2.845662 3.490987 4.206306 1.105622 2.831349 4.392368 4.804191 4.292956 5.525323 5.661584 6.122232 5.756770 5.243082 5.736091 6.626195 6.875129 6.453309 7.196553 3.670179 2.556922 3.869930 3.184018 1.792225 1.789650 0.000000 5.020260 3.457361 2.933180 3.637249 2.195795 4.358101 5.346777 2.881028 1.107633 5.051852 6.099477 2.154959 6.698791 6.462965 7.154086 7.311369 6.260168 4.057847 4.597244 8.434403 7.547507 8.556482 3.807793 3.535371 3.089020 2.490637 3.126529 3.902691 2.291947 0.000000 4.256763 2.827007 2.818353 2.770917 2.192355 4.235524 4.880435 3.428309 1.108267 5.217035 5.158536 2.184979 6.250403 6.519011 6.940798 6.518770 5.040492 2.822087 4.244015 7.529494 6.302743 7.455309 2.518602 2.683962 2.585030 3.093198 4.081198 4.260049 2.989172 1.771442 0.000000 4.493631 5.535415 2.943993 4.312393 3.036136 2.173005 3.450587 3.471119 4.481834 1.096333 5.863004 5.216299 3.952759 2.186540 3.445017 6.494594 6.893364 6.488144 6.351819 7.902782 8.233388 8.691687 4.692760 5.150979 3.243405 2.445154 2.997474 3.972480 4.401148 4.737967 5.196190 0.000000 6.653407 2.160666 4.794245 5.196621 3.526492 6.075478 7.024712 5.215012 2.186308 6.652059 7.650482 1.122755 8.318889 8.008442 8.733446 9.003705 7.522271 2.731256 2.837826 10.046185 8.752791 9.952478 4.840384 5.187014 3.774915 3.810466 5.433731 6.237881 4.688957 2.438284 2.525601 6.243879 0.000000 6.444726 2.098792 4.275515 5.139126 2.791905 5.269489 6.446691 4.769935 2.169044 5.503234 7.657620 1.108004 7.611320 6.828514 7.755207 8.909866 7.846013 3.397518 2.557442 10.109910 9.193369 10.254064 4.894657 5.430333 3.024506 2.595792 4.687934 5.865978 4.566253 2.482759 3.089105 4.897347 1.790992 0.000000 2.905366 8.103907 4.620891 4.280287 5.797848 3.466354 2.196677 5.382593 7.044296 3.948154 3.058862 8.205785 1.092562 3.451766 2.177846 2.691659 4.340411 8.167235 9.296855 3.797860 5.097144 4.888894 4.662991 5.037253 5.632339 6.242842 5.865338 4.920786 6.280324 7.533219 6.927012 5.044251 9.113774 8.530494 0.000000 5.318969 7.587780 4.830984 5.786632 5.277192 3.431149 3.919554 5.411080 6.807664 2.186534 6.420462 7.545342 3.456825 1.095130 2.179651 6.590673 7.674703 8.392872 8.327628 7.917137 8.836944 8.958209 6.150839 6.734678 5.189273 4.894082 5.057877 5.487447 6.479924 7.160484 7.355940 2.520301 8.618534 7.279842 4.349015 0.000000 4.717422 8.642663 5.425477 5.753542 6.304929 3.906951 3.422445 6.120903 7.792741 3.443345 5.345121 8.750199 2.170277 2.175813 1.096234 5.088683 6.660852 9.073915 9.590085 6.213459 7.550486 7.370053 6.118724 6.669885 6.104250 6.337122 6.165987 5.838584 7.189298 8.246626 8.013054 4.349858 9.788871 8.773003 2.490783 2.505878 0.000000 2.729194 8.747576 4.822600 4.165563 6.270511 4.167433 2.855799 5.127476 7.223661 5.035140 2.189393 8.603107 2.648728 4.916999 3.877499 1.093132 3.445012 8.656516 10.100928 2.166677 3.913652 3.441268 4.827504 4.474690 6.388484 6.845381 5.809356 4.346435 5.824752 7.505560 6.921965 6.063119 9.338353 9.049206 2.122819 5.886064 4.299031 0.000000 2.690040 6.167364 4.168782 2.602398 4.948081 4.737698 4.046121 4.918250 5.068237 6.101903 2.189353 6.211038 5.012848 6.789128 6.318437 3.446870 1.094632 5.464283 7.590178 3.911432 2.167885 3.440138 2.444757 2.374272 4.902827 6.004787 5.983794 4.813671 4.928234 5.589843 4.200829 6.798010 6.617335 7.087737 4.990340 7.868672 7.142432 4.359820 0.000000 5.013434 2.131265 4.197582 3.772230 3.373260 5.208509 5.625004 5.292989 2.773882 6.103448 5.729618 2.745010 6.800489 7.208621 7.496907 7.142063 5.352048 1.103821 3.401359 8.027863 6.500227 7.766788 2.867752 3.979405 2.947715 4.279793 5.936546 6.043390 5.075672 3.753348 2.187089 6.171174 3.085851 3.766236 7.339699 8.012492 8.468433 7.680298 4.365341 0.000000 6.755289 2.175805 5.655353 5.429513 4.565239 6.767530 7.339225 6.545910 3.560031 7.530754 7.469747 2.795346 8.532866 8.705695 9.138320 8.891913 6.999465 1.121108 2.810883 9.739250 8.062130 9.387078 4.621246 5.487988 4.251923 5.241293 7.058807 7.407608 6.143078 4.323238 3.185760 7.403089 2.580816 3.750182 9.116828 9.416681 10.117106 9.440513 5.958218 1.799305 0.000000 6.379162 2.117698 5.552097 5.291479 4.489950 6.311027 6.777197 6.773534 4.071044 6.954522 7.112615 3.418462 7.774737 7.938447 8.293112 8.476802 6.761347 1.104596 2.643369 9.355372 7.848134 9.091964 4.299814 5.669849 3.770757 5.168456 7.270988 7.581677 6.656616 5.084592 3.802504 6.926253 3.749895 4.206530 8.311355 8.602384 9.174606 8.979182 5.811009 1.781652 1.801323 0.000000 7.713771 2.121199 6.314584 6.615929 4.899893 6.918422 7.738889 7.435276 4.631811 7.127748 8.719677 3.407775 8.643669 8.106234 8.794450 10.023700 8.655603 2.666946 1.104940 11.081602 9.872256 11.029033 5.808210 7.133924 4.211245 5.085283 7.594061 8.402886 7.406022 5.508536 4.921631 6.771853 3.837984 3.576847 9.369069 8.505674 9.639237 10.322074 7.789188 3.645704 3.142489 2.385264 0.000000 8.219172 2.181000 6.542893 6.916071 5.062150 7.456076 8.390016 7.363176 4.300554 7.761935 9.232216 2.803995 9.475606 8.928341 9.701034 10.595154 9.084629 2.797039 1.120775 11.644152 10.299752 11.527364 6.242588 7.199468 4.732438 5.196082 7.487167 8.400384 7.093452 4.914399 4.630478 7.291350 2.732397 2.950667 10.253284 9.366933 10.641117 10.926315 8.143054 3.831682 2.702829 3.081309 1.798731 0.000000 7.686041 2.121412 5.831544 6.521061 4.291378 6.482794 7.561547 6.700960 4.031762 6.509650 8.863986 2.683759 8.521201 7.604022 8.521053 10.128427 8.993124 3.397210 1.104653 11.307520 10.311704 11.406876 5.964300 7.016662 3.904103 4.128577 6.633279 7.753091 6.666734 4.673256 4.686512 5.918482 3.206296 2.307313 9.391777 7.903662 9.415400 10.291144 8.188496 4.228851 3.827347 3.639682 1.787753 1.800308 0.000000 4.639881 10.522126 6.948805 5.934802 8.351849 6.522593 5.172625 7.206338 9.076704 7.479560 3.448054 10.452591 4.945390 7.325861 6.164411 2.164474 3.913093 10.146212 11.917572 1.096304 3.431348 2.180172 6.427890 5.958955 8.418022 9.068853 8.015845 6.375022 7.684931 9.364197 8.547327 8.509337 11.060801 11.053219 4.120555 8.266260 6.372564 2.478338 5.007642 9.091429 10.815148 10.397691 12.071412 12.667347 12.261857 0.000000 4.620181 8.516212 6.509485 4.965497 7.414255 6.903530 5.919192 7.042421 7.476102 8.239621 3.451445 8.598013 6.534429 8.701305 7.940252 3.918082 2.167223 7.629681 9.899756 3.431962 1.096249 2.179341 4.912085 4.586648 7.367756 8.453777 8.126672 6.680416 7.009016 7.903334 6.542453 9.050136 8.887032 9.518758 6.126609 9.785484 8.564616 5.009764 2.481301 6.557773 7.978179 7.857398 10.018960 10.380528 10.576420 4.344116 0.000000 5.366219 10.459364 7.637441 6.265661 8.840997 7.627266 6.370310 8.003795 9.210201 8.819204 3.957251 10.482926 6.531584 8.943212 7.902596 3.450624 3.448653 9.755960 11.865871 2.186262 2.185232 1.094937 6.490905 6.029892 8.842483 9.757141 8.997021 7.342790 8.193192 9.557415 8.426996 9.778731 10.904510 11.282041 5.812139 9.974608 8.274939 4.343483 4.343649 8.670739 10.238549 9.963324 11.975721 12.467999 12.416639 2.519963 2.519671 0.000000 0.3687588 0.1624863 0.1276029 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14802 LenP2D= 46076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.575948924771 -885.698889227872 -0.122940303101 -885.917421180148 -0.218531952276 -885.462562370733 0.454858809415 -885.928832633886 -0.466270263153 -885.981110959606 -0.052278325721 -885.981566697833 -0.000455738227 -885.981581377748 -0.000014679915 -885.981586579783 -0.000005202035 -885.981534280830 0.000052298954 -885.981534580985 -0.000000300156 -885.981534575889 0.000000005096 -885.981534855655 -0.000000279766 -885.981534869864 -0.000000014209 -885.981534870582 -0.000000000719 -885.981534870686 -0.000000000104 -885.981534870723 -0.000000000037 -885.981534871 17 8.818761808650e+02 -5.569326265236e+03 2.045342657244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.39988337e-01 4.16707952e-01 -4.92911853e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005238889 -0.009428290 -0.020602700 0.015896432 0.007439650 -0.006972613 -0.003403172 0.001452470 0.005728387 0.005364180 0.003863798 0.012338797 0.002210497 -0.000153779 0.008225297 -0.009661494 0.015371298 0.003964298 0.010711279 0.014643351 -0.005193637 -0.001303146 -0.001447918 -0.005728118 0.003662596 -0.001123066 -0.004108073 0.004428840 -0.006518196 -0.001916202 0.015558431 -0.003690005 0.010150594 -0.005990431 -0.003349177 0.005498464 -0.006279426 -0.000851990 0.004800619 0.007016893 -0.010750587 -0.002506980 -0.009304699 -0.003718556 0.006485027 0.000154808 -0.007018870 0.000481774 0.002595161 -0.000183369 -0.000514721 -0.011184842 -0.012129364 0.006783525 -0.014449735 -0.007371832 0.006924748 -0.008168841 -0.004938138 -0.002414786 0.000064300 0.011149817 -0.000841667 -0.009612562 0.005740103 -0.000023444 0.001908307 -0.000879411 -0.003681475 -0.003630060 -0.000754527 0.000920720 -0.000405924 0.001481964 -0.004170247 0.001315233 -0.001286486 -0.002779724 0.003725879 -0.005666166 -0.001494136 -0.005496198 -0.000073135 -0.000608358 0.002438264 0.005989145 -0.003431303 0.000975050 -0.000032920 -0.000468411 0.000592317 -0.000118264 -0.000546188 0.004789722 -0.002047601 -0.002734456 0.003599326 0.005009763 -0.000267128 -0.001961430 0.002178539 0.001565076 -0.003611687 0.001285992 0.003021750 0.001078395 -0.005912649 0.000828802 -0.002247532 -0.003002949 0.002436822 0.000991189 -0.003128828 -0.000268362 0.004890875 0.001630382 0.001452732 -0.000480332 0.001779362 -0.000200775 0.008925023 0.004540762 -0.005718729 0.000551433 0.000689841 0.001984475 0.000107143 0.001730154 0.001867604 0.006914976 0.006278889 -0.006272415 0.000917610 -0.001913799 -0.001250891 -0.003593188 -0.002243135 -0.001215989 0.000006389 0.004477822 0.000526131 -0.005366961 0.002999905 -0.000054114 0.020602700 0.005684630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.994064776160 -885.994139330085 -0.000074553925 -885.993933725768 0.000205604316 -885.993932992136 0.000000733632 -885.993935325105 -0.000002332969 -885.993935331846 -0.000000006741 -885.993935421084 -0.000000089238 -885.993935426246 -0.000000005162 -885.993935426313 -0.000000000067 -885.993935426411 -0.000000000098 -885.993935426 10 8.812451310530e+02 -5.541127503886e+03 2.031463394040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -14.027046 -13.988042 -9.944465 -9.937693 -9.931461 -9.920674 -9.918332 -9.909993 -9.909375 -9.901138 -9.900523 -9.899447 -9.897884 -9.897787 -9.897305 -9.896441 -9.895649 -9.893618 -9.893562 -9.891867 -9.886728 -9.883227 -0.884729 -0.833946 -0.779386 -0.754502 -0.740963 -0.696423 -0.679793 -0.669790 -0.657242 -0.652559 -0.635540 -0.616390 -0.611642 -0.567829 -0.565556 -0.543819 -0.537798 -0.513314 -0.506913 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15909 0.83110 0.80926 0.74259 0.96205 0.96696 1.17219 0.10830 0.10858 0.39468 1.15939 0.83096 0.83241 0.72785 0.99712 1.05723 0.95526 0.16555 0.23269 0.13171 1.17435 0.81377 0.71872 0.58858 0.87715 0.83912 0.86190 -0.04731 -0.02368 -0.06087 1.17434 0.81409 0.72952 0.70527 0.78686 0.90745 0.93178 0.10062 0.14041 0.23746 1.17429 0.81415 0.72194 0.65536 0.85351 0.88220 0.92404 0.06553 0.12807 0.21504 1.17434 0.81377 0.74792 0.43094 0.88066 0.90821 0.81373 -0.08600 -0.04851 0.10783 1.17437 0.81384 0.76106 0.35023 0.92294 0.82252 0.83678 -0.01627 0.00342 0.11258 1.17426 0.81421 0.72398 0.72324 0.92774 0.92008 0.85457 0.25016 0.23911 0.14166 1.17428 0.81415 0.72078 0.64913 0.86940 0.88874 0.90207 0.07476 0.16499 0.19626 1.17436 0.81402 0.74934 0.55729 0.91287 0.90206 0.80679 0.21113 0.07631 0.22084 1.17438 0.81410 0.76439 0.32090 0.86405 0.91105 0.80244 -0.07707 -0.16249 0.19276 1.17437 0.81417 0.73034 0.63590 0.89664 0.93038 0.78838 0.12391 0.21930 0.04864 1.17431 0.81407 0.74569 0.53687 0.91738 0.89818 0.82174 0.18940 0.04010 0.21253 1.17438 0.81417 0.74979 0.53042 0.88495 0.91366 0.81370 0.03189 0.16409 0.19516 1.17442 0.81412 0.75399 0.54443 0.89479 0.90085 0.80480 0.06191 0.07646 0.21327 1.17433 0.81410 0.74862 0.53811 0.89885 0.94084 0.79144 0.03972 0.18541 0.26073 1.17433 0.81410 0.74721 0.54523 0.93660 0.90061 0.79458 0.10900 0.06640 0.27405 1.17430 0.81434 0.73345 0.68867 0.92004 0.82157 0.93289 0.19748 0.12276 0.21742 1.17431 0.81433 0.73511 0.67903 0.81215 0.93748 0.92110 0.10713 0.22077 0.20486 1.17442 0.81412 0.75529 0.52977 0.93264 0.91769 0.75136 0.12103 -0.01745 0.24832 1.17442 0.81411 0.75436 0.53254 0.91445 0.93625 0.75162 -0.03964 0.14564 0.24715 1.17438 0.81420 0.75130 0.53052 0.92350 0.91171 0.77808 0.09621 0.02785 0.25625 0.51375 0.25895 0.51525 0.25076 0.50901 0.24134 0.51483 0.29861 0.51103 0.27004 0.51032 0.25142 0.51284 0.27021 0.51456 0.27302 0.51771 0.26295 0.51670 0.24991 0.51154 0.29928 0.51576 0.28062 0.51568 0.23283 0.51625 0.26117 0.51638 0.26308 0.51638 0.23270 0.51861 0.24086 0.51553 0.25910 0.50822 0.30303 0.51301 0.26364 0.51319 0.26559 0.50879 0.30481 0.51381 0.26124 0.51656 0.26124 0.51665 0.26256 0.51601 0.25744 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254798 -0.090180 0.258261 -0.527800 -0.434116 0.257115 0.218526 -0.769002 -0.454546 -0.425020 0.395486 -0.362025 -0.350272 -0.272213 -0.239047 -0.392148 -0.362125 -0.622927 -0.606264 -0.227193 -0.230908 -0.264015 0.227301 0.233990 0.249646 0.186562 0.218929 0.238260 0.216952 0.212414 0.219336 0.233387 0.189178 0.203625 0.251485 0.222581 0.220539 0.250919 0.240533 0.225374 0.188754 0.223347 0.221221 0.186398 0.224945 0.222195 0.220787 0.226553 0.00000 8.90728144e-01 4.57341833e-01 -2.97340062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2640 1.1624 -0.7558 2.6548 -120.9537 -126.0603 -137.0900 3.0101 -2.9804 -0.0278 7.0810 1.9744 -9.0553 3.0101 -2.9804 -0.0278 -49.8382 -17.7422 5.5581 -17.7463 -5.6896 10.3776 0.2382 -9.4578 18.8736 12.1455 -7394.0796 -3037.3117 -920.9788 -87.4430 -2.5503 -169.9362 -25.2515 -9.8848 45.0301 -1765.0769 -1519.0856 -706.8266 32.5617 -41.7117 25.3761 0 -885.9939354 8.658E-9 2.668E-5 5.2645328,1.4678817,-6.7324144,2.2379537,-2.2158272,-0.0206921 C01 [X(C20H26N2)] 0.8907281 0.4573418 -0.2973401 @ -0.000051863 0.000044680 0.000060835 0.000002757 -0.000001547 0.000061289 -0.000043043 -0.000058305 -0.000109873 -0.000059251 -0.000026600 -0.000054775 0.000012430 -0.000001864 -0.000001915 0.000004983 0.000035225 0.000009333 0.000014208 -0.000008339 0.000003679 0.000023396 0.000041039 0.000035213 -0.000019337 0.000017590 -0.000005137 0.000002559 -0.000028907 0.000006666 0.000054557 -0.000005270 -0.000056870 0.000030289 0.000051012 0.000009884 -0.000009828 -0.000041647 -0.000007005 0.000014756 0.000011419 0.000004850 -0.000013590 0.000027301 -0.000008424 0.000008351 -0.000013328 -0.000008922 0.000031410 0.000014699 0.000013300 0.000079263 -0.000001432 -0.000049396 -0.000014293 0.000076552 -0.000060639 0.000010162 0.000006751 0.000004123 -0.000000124 -0.000016468 0.000016420 -0.000017873 0.000016739 0.000005374 -0.000003281 0.000029943 0.000046789 0.000034020 -0.000004269 0.000013698 0.000006838 -0.000015995 0.000010565 -0.000008122 0.000013973 0.000017982 -0.000025321 0.000021191 0.000005065 0.000022602 -0.000000385 -0.000006046 -0.000010908 -0.000030128 0.000016570 0.000000343 -0.000005251 -0.000006631 0.000023067 -0.000039443 -0.000020544 -0.000022222 0.000013469 0.000000298 -0.000000212 -0.000024280 -0.000017219 0.000009179 -0.000015430 -0.000010201 -0.000005476 0.000021358 -0.000021725 -0.000022156 0.000002047 -0.000006362 0.000015212 -0.000003463 -0.000004127 -0.000003852 0.000001919 0.000023697 -0.000020272 0.000000827 0.000001279 -0.000012978 -0.000000815 0.000020509 -0.000038755 -0.000026683 0.000032110 0.000003386 -0.000002098 0.000002790 0.000006128 -0.000011224 0.000010706 -0.000016112 -0.000052403 0.000024845 -0.000008777 -0.000012602 -0.000005281 0.000003220 0.000011926 0.000010792 0.000002275 -0.000004123 -0.000000605 0.000012255 -0.000007363 -0.000006964 268.2273999999999 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268692 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2789.inp" -scrdir="/scratch/" chk=000268692-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 000268692 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000148 0.000048 0.075103 0.024810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.745788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.4250171624 272 632 272 80 80 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046594 0.000000 2.424277 4.470612 0.000000 1.489257 4.780879 1.566971 0.000000 3.723502 3.062691 1.551803 2.585118 0.000000 2.321185 5.369844 1.535895 2.393835 2.568184 0.000000 1.418359 6.229870 2.425244 2.365286 3.670174 1.425111 0.000000 3.243918 5.472396 1.557506 2.562443 2.575702 2.514468 3.311389 0.000000 4.584262 2.536448 2.615542 3.162845 1.545319 3.969496 4.904881 3.150922 0.000000 3.644092 5.831796 2.657330 3.765610 3.192666 1.401245 2.454241 3.362102 4.707910 0.000000 1.409394 7.087377 3.759705 2.536509 5.025099 3.694188 2.550751 4.372794 5.688532 4.956509 0.000000 5.916908 1.483376 3.976580 4.527179 2.567264 5.127477 6.134618 4.600730 1.545774 5.624002 7.019378 0.000000 2.566937 7.343514 3.769031 3.739720 4.899613 2.466419 1.414884 4.558613 6.234068 2.856470 3.216987 7.373474 0.000000 4.225218 7.012649 3.916005 4.751556 4.548876 2.437440 2.824454 4.585443 6.079696 1.420592 5.332759 6.955150 2.468634 0.000000 3.798653 7.670884 4.330835 4.726837 5.234182 2.810823 2.430804 5.060544 6.712541 2.450783 4.613072 7.709831 1.416898 1.413488 0.000000 2.478925 8.432804 4.808117 3.824777 6.193150 4.426293 3.102973 5.216555 6.976737 5.495151 1.427297 8.342428 3.216458 5.560695 4.582765 0.000000 2.454912 7.040628 4.445061 2.941100 5.477068 4.739223 3.779820 5.084563 5.805628 6.076312 1.426804 7.046255 4.542040 6.583968 5.926854 2.449510 0.000000 5.969486 1.476145 4.893059 4.718767 3.784017 5.859540 6.431963 5.964256 3.100896 6.573220 6.769715 2.472127 7.564660 7.692233 8.117124 8.169637 6.443196 0.000000 7.433465 1.476755 5.786732 6.218436 4.295723 6.553988 7.490226 6.744707 3.832458 6.793828 8.500555 2.455277 8.507416 7.904679 8.675333 9.824917 8.467797 2.444302 0.000000 3.760083 9.515196 6.106808 4.974324 7.457357 5.822742 4.497042 6.455162 8.108850 6.900206 2.461878 9.463336 4.508870 6.910891 5.843982 1.408933 2.816943 9.091683 10.921382 0.000000 3.746960 8.316707 5.828387 4.338015 6.879620 6.064570 4.987861 6.349650 7.133803 7.370631 2.465000 8.351904 5.530269 7.755533 6.944748 2.821874 1.409885 7.591069 9.728839 2.434222 0.000000 4.271301 9.480915 6.554606 5.199747 7.770682 6.536211 5.293649 6.962832 8.195388 7.741192 2.862317 9.485423 5.531462 7.911797 6.923798 2.458546 2.455422 8.853494 10.894789 1.415161 1.413706 0.000000 2.146269 4.105235 2.213650 1.112430 2.615015 2.951110 2.936088 3.472010 3.054115 4.200455 2.989908 4.158929 4.182000 5.153317 5.130781 4.368306 3.062299 3.845819 5.532235 5.413774 4.437295 5.459960 0.000000 2.136427 5.174884 2.238159 1.104324 3.177244 3.314263 3.248590 2.636145 3.290163 4.678810 2.731445 4.730197 4.599610 5.701775 5.656038 4.002412 2.797884 4.976091 6.645761 4.973268 4.074229 5.021920 1.799749 0.000000 3.815104 2.631606 2.185334 2.821607 1.106628 2.759866 3.693865 3.526743 2.164445 3.292938 5.071917 2.721803 4.784991 4.481750 5.090826 6.266321 5.468916 3.289585 3.822737 7.506971 6.862074 7.780612 2.459824 3.610980 0.000000 4.499396 3.457188 2.179818 3.534110 1.109718 2.827149 4.158806 2.807463 2.169128 2.969703 5.866987 2.826301 5.244167 4.352789 5.299018 6.917328 6.461277 4.488449 4.414922 8.241214 7.866139 8.674389 3.679764 4.122033 1.772696 0.000000 4.116074 5.734328 2.202921 3.527281 2.836099 2.797844 3.855856 1.105431 3.522449 3.175085 5.317980 4.777854 4.936291 4.409723 5.140730 6.052741 6.131795 6.462011 6.855110 7.338470 7.403393 7.951664 4.347765 3.721469 3.822359 2.615200 0.000000 2.983354 6.449357 2.202693 2.767336 3.533982 2.720524 3.100945 1.105088 4.156782 3.628517 3.904705 5.648340 4.220221 4.610712 4.843736 4.515559 4.753236 6.818142 7.764089 5.712257 5.900428 6.330240 3.838993 2.732731 4.364717 3.814779 1.787011 0.000000 3.835824 5.339352 2.215507 2.867831 2.845662 3.490987 4.206306 1.105622 2.831349 4.392369 4.804191 4.292956 5.525324 5.661584 6.122233 5.756770 5.243082 5.736091 6.626195 6.875129 6.453310 7.196553 3.670179 2.556921 3.869930 3.184018 1.792225 1.789650 0.000000 5.020260 3.457360 2.933180 3.637250 2.195795 4.358101 5.346778 2.881027 1.107632 5.051852 6.099477 2.154959 6.698791 6.462965 7.154086 7.311369 6.260168 4.057847 4.597244 8.434402 7.547508 8.556482 3.807793 3.535371 3.089020 2.490638 3.126530 3.902691 2.291947 0.000000 4.256763 2.827007 2.818352 2.770917 2.192355 4.235524 4.880435 3.428308 1.108267 5.217034 5.158535 2.184979 6.250403 6.519009 6.940798 6.518769 5.040492 2.822088 4.244015 7.529494 6.302743 7.455309 2.518602 2.683961 2.585030 3.093198 4.081198 4.260048 2.989171 1.771442 0.000000 4.493632 5.535415 2.943994 4.312394 3.036136 2.173005 3.450587 3.471120 4.481834 1.096333 5.863005 5.216299 3.952759 2.186539 3.445017 6.494594 6.893365 6.488145 6.351818 7.902782 8.233389 8.691687 4.692761 5.150979 3.243405 2.445153 2.997474 3.972480 4.401149 4.737967 5.196190 0.000000 6.653407 2.160666 4.794245 5.196621 3.526492 6.075478 7.024712 5.215011 2.186308 6.652059 7.650482 1.122755 8.318889 8.008441 8.733446 9.003705 7.522271 2.731256 2.837826 10.046185 8.752791 9.952477 4.840384 5.187014 3.774914 3.810466 5.433731 6.237881 4.688957 2.438284 2.525601 6.243880 0.000000 6.444725 2.098792 4.275515 5.139126 2.791905 5.269489 6.446691 4.769934 2.169044 5.503233 7.657620 1.108004 7.611320 6.828513 7.755207 8.909865 7.846013 3.397519 2.557442 10.109909 9.193369 10.254063 4.894657 5.430333 3.024505 2.595792 4.687935 5.865977 4.566252 2.482759 3.089104 4.897347 1.790992 0.000000 2.905366 8.103907 4.620891 4.280287 5.797847 3.466354 2.196677 5.382593 7.044296 3.948154 3.058862 8.205785 1.092562 3.451766 2.177846 2.691659 4.340411 8.167235 9.296855 3.797860 5.097145 4.888894 4.662991 5.037252 5.632339 6.242841 5.865338 4.920787 6.280324 7.533219 6.927011 5.044251 9.113774 8.530494 0.000000 5.318969 7.587781 4.830985 5.786632 5.277192 3.431149 3.919554 5.411080 6.807665 2.186534 6.420463 7.545343 3.456825 1.095130 2.179650 6.590673 7.674703 8.392873 8.327628 7.917136 8.836945 8.958209 6.150839 6.734678 5.189274 4.894082 5.057877 5.487447 6.479925 7.160485 7.355939 2.520301 8.618535 7.279842 4.349014 0.000000 4.717422 8.642663 5.425477 5.753542 6.304929 3.906951 3.422444 6.120903 7.792741 3.443345 5.345121 8.750200 2.170276 2.175814 1.096234 5.088683 6.660852 9.073915 9.590085 6.213458 7.550487 7.370053 6.118724 6.669884 6.104250 6.337121 6.165987 5.838583 7.189298 8.246626 8.013053 4.349858 9.788871 8.773002 2.490782 2.505878 0.000000 2.729194 8.747576 4.822600 4.165563 6.270511 4.167433 2.855799 5.127476 7.223661 5.035141 2.189393 8.603107 2.648728 4.916999 3.877499 1.093132 3.445012 8.656516 10.100928 2.166676 3.913652 3.441268 4.827504 4.474690 6.388484 6.845381 5.809356 4.346434 5.824751 7.505559 6.921964 6.063119 9.338353 9.049206 2.122820 5.886064 4.299030 0.000000 2.690040 6.167364 4.168782 2.602398 4.948081 4.737699 4.046121 4.918251 5.068237 6.101903 2.189353 6.211039 5.012849 6.789128 6.318437 3.446869 1.094633 5.464283 7.590178 3.911432 2.167886 3.440138 2.444757 2.374272 4.902827 6.004787 5.983795 4.813671 4.928234 5.589843 4.200829 6.798011 6.617335 7.087737 4.990340 7.868672 7.142432 4.359820 0.000000 5.013434 2.131265 4.197582 3.772230 3.373260 5.208509 5.625004 5.292989 2.773883 6.103449 5.729618 2.745011 6.800490 7.208621 7.496908 7.142062 5.352048 1.103822 3.401359 8.027862 6.500228 7.766787 2.867752 3.979406 2.947715 4.279794 5.936548 6.043389 5.075672 3.753349 2.187090 6.171174 3.085852 3.766236 7.339699 8.012492 8.468433 7.680298 4.365340 0.000000 6.755289 2.175805 5.655353 5.429513 4.565239 6.767530 7.339225 6.545909 3.560030 7.530754 7.469747 2.795346 8.532866 8.705695 9.138320 8.891912 6.999466 1.121108 2.810882 9.739250 8.062131 9.387077 4.621247 5.487988 4.251923 5.241293 7.058807 7.407608 6.143078 4.323238 3.185761 7.403089 2.580815 3.750182 9.116828 9.416681 10.117106 9.440513 5.958218 1.799305 0.000000 6.379163 2.117698 5.552097 5.291480 4.489950 6.311028 6.777197 6.773534 4.071044 6.954522 7.112616 3.418463 7.774737 7.938447 8.293113 8.476802 6.761348 1.104597 2.643369 9.355373 7.848135 9.091964 4.299814 5.669849 3.770757 5.168457 7.270989 7.581677 6.656616 5.084592 3.802505 6.926253 3.749895 4.206530 8.311355 8.602384 9.174606 8.979183 5.811009 1.781652 1.801324 0.000000 7.713771 2.121200 6.314584 6.615930 4.899893 6.918423 7.738889 7.435276 4.631812 7.127748 8.719677 3.407776 8.643670 8.106233 8.794451 10.023700 8.655603 2.666947 1.104940 11.081602 9.872257 11.029033 5.808210 7.133924 4.211245 5.085284 7.594062 8.402886 7.406022 5.508536 4.921632 6.771854 3.837984 3.576847 9.369068 8.505674 9.639238 10.322075 7.789188 3.645705 3.142489 2.385264 0.000000 8.219172 2.181000 6.542893 6.916071 5.062150 7.456076 8.390016 7.363176 4.300554 7.761935 9.232216 2.803994 9.475606 8.928341 9.701034 10.595153 9.084629 2.797039 1.120776 11.644151 10.299752 11.527363 6.242588 7.199468 4.732438 5.196082 7.487168 8.400384 7.093452 4.914399 4.630478 7.291349 2.732396 2.950667 10.253283 9.366934 10.641117 10.926315 8.143054 3.831682 2.702828 3.081309 1.798732 0.000000 7.686041 2.121412 5.831544 6.521061 4.291378 6.482794 7.561547 6.700960 4.031762 6.509650 8.863987 2.683759 8.521201 7.604021 8.521053 10.128427 8.993124 3.397211 1.104654 11.307520 10.311704 11.406876 5.964300 7.016662 3.904103 4.128577 6.633280 7.753090 6.666734 4.673256 4.686512 5.918482 3.206296 2.307312 9.391776 7.903662 9.415400 10.291144 8.188496 4.228852 3.827347 3.639682 1.787754 1.800309 0.000000 4.639881 10.522126 6.948804 5.934802 8.351849 6.522593 5.172625 7.206338 9.076704 7.479560 3.448054 10.452591 4.945389 7.325861 6.164411 2.164474 3.913093 10.146213 11.917572 1.096304 3.431348 2.180173 6.427890 5.958954 8.418022 9.068853 8.015844 6.375021 7.684930 9.364197 8.547327 8.509337 11.060800 11.053219 4.120555 8.266260 6.372563 2.478338 5.007642 9.091429 10.815148 10.397691 12.071412 12.667347 12.261857 0.000000 4.620181 8.516213 6.509485 4.965497 7.414255 6.903530 5.919193 7.042421 7.476103 8.239621 3.451445 8.598013 6.534429 8.701306 7.940253 3.918081 2.167223 7.629682 9.899757 3.431962 1.096249 2.179340 4.912085 4.586648 7.367756 8.453778 8.126673 6.680416 7.009016 7.903334 6.542453 9.050137 8.887032 9.518758 6.126609 9.785484 8.564616 5.009763 2.481301 6.557773 7.978180 7.857399 10.018960 10.380528 10.576420 4.344116 0.000000 5.366220 10.459364 7.637441 6.265660 8.840997 7.627266 6.370310 8.003795 9.210201 8.819204 3.957250 10.482926 6.531584 8.943212 7.902597 3.450624 3.448652 9.755960 11.865871 2.186262 2.185231 1.094937 6.490905 6.029892 8.842483 9.757141 8.997021 7.342790 8.193192 9.557415 8.426995 9.778732 10.904510 11.282041 5.812139 9.974608 8.274938 4.343483 4.343649 8.670739 10.238549 9.963325 11.975721 12.467999 12.416639 2.519963 2.519670 0.000000 C20H26N2 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 0 268.2273999999999 AuxInfo=1/0/N:8,18,19,22,20,21,14,15,9,16,17,10,13,5,12,4,11,6,7,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCCC3C3CCC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s6;s3;s5;s6;s1;s2s9;s7;s10;s13s14;s11;s11;s2;s2;s16;s17;s20s21;s4;s4;s5;s5;s8;s8;s8;s9;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3687588 0.1624863 0.1276029 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= 17020 NPrTT= 85618 LenC2= 14802 LenP2D= 46076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.600384074301 -885.708117404156 -0.107733329855 -885.921137370793 -0.213019966637 -885.386247954870 0.534889415922 -885.932336708864 -0.546088753994 -885.993528459171 -0.061191750307 -885.993963138630 -0.000434679459 -885.993981546881 -0.000018408251 -885.993988729988 -0.000007183107 -885.993955976201 0.000032753787 -885.993956536225 -0.000000560025 -885.993956462386 0.000000073839 -885.993956901166 -0.000000438780 -885.993956916117 -0.000000014950 -885.993956916771 -0.000000000655 -885.993956917034 -0.000000000263 -885.993956917063 -0.000000000029 -885.993956917 17 8.812451326905e+02 -5.541127575732e+03 2.031463468962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449845. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.61D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.10D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.11D-01 5.72D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.71D-05 7.39D-04. 73 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.84D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.43D-12 9.18D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.41D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.673 34.306 278.406 15.198 -10.991 153.307 476.246 68.232 529.602 41.167 -28.290 254.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5361.400S Thu Mar 1 07:46:57 2018 -14.02704 -13.98805 -9.94446 -9.93769 -9.93146 -9.92068 -9.91834 -9.90999 -9.90937 -9.90114 -9.90052 -9.89944 -9.89788 -9.89779 -9.89730 -9.89644 -9.89565 -9.89362 -9.89357 -9.89187 -9.88672 -9.88322 -0.88473 -0.83394 -0.77938 -0.75450 -0.74096 -0.69642 -0.67979 -0.66979 -0.65724 -0.65256 -0.63554 -0.61639 -0.61164 -0.56783 -0.56555 -0.54382 -0.53780 -0.51331 -0.50691 -0.48796 -0.47504 -0.44029 -0.43780 -0.42995 -0.42313 -0.41514 -0.41019 -0.40610 -0.39691 -0.39176 -0.38383 -0.37804 -0.37422 -0.36855 -0.36540 -0.36034 -0.35193 -0.34460 -0.33647 -0.33294 -0.32394 -0.32047 -0.31929 -0.31720 -0.31273 -0.30885 -0.30157 -0.29938 -0.29290 -0.28136 -0.27775 -0.27108 -0.26414 -0.22099 -0.22001 -0.21309 -0.15936 -0.15541 -0.03597 -0.03167 -0.02793 -0.00105 0.06295 0.07547 0.08308 0.08974 0.09243 0.10011 0.10294 0.10617 0.10849 0.11438 0.11665 0.12310 0.12683 0.12779 0.13489 0.13951 0.14164 0.14263 0.14667 0.14860 0.15462 0.16161 0.16273 0.17072 0.17319 0.17921 0.18272 0.18529 0.18790 0.19274 0.19463 0.19734 0.20599 0.21205 0.21582 0.21798 0.22410 0.23284 0.23655 0.23902 0.24607 0.25271 0.25622 0.26330 0.26872 0.27441 0.27452 0.27836 0.28190 0.28967 0.29041 0.29681 0.30601 0.31242 0.31809 0.32042 0.32334 0.33587 0.34181 0.34497 0.35430 0.35760 0.36845 0.36986 0.37303 0.37367 0.37591 0.38052 0.38434 0.38912 0.39207 0.39972 0.40217 0.40292 0.41015 0.41464 0.41865 0.41999 0.42349 0.43113 0.44415 0.44566 0.45329 0.46140 0.46471 0.47444 0.48175 0.48853 0.49768 0.50297 0.50689 0.51687 0.52255 0.53232 0.54165 0.55915 0.57288 0.59490 0.61179 0.61859 0.62007 0.63375 0.63813 0.64340 0.65039 0.66228 0.67064 0.67373 0.69062 0.70447 0.71995 0.76663 0.76865 0.77433 0.81510 0.83208 0.86439 0.87579 0.89002 0.90714 0.91830 0.92238 0.93588 0.94637 0.95493 0.95775 0.96960 0.97960 0.98458 1.00363 1.00864 1.01578 1.02976 1.03783 1.04481 1.05268 1.06144 1.06760 1.08475 1.09281 1.10994 1.11514 1.13237 1.14155 1.14435 1.14708 1.17335 1.19267 1.20114 1.21023 1.23086 1.24411 1.26855 1.27213 1.28522 1.29925 1.32126 1.33825 1.35889 1.38017 1.42067 1.47934 1.48876 1.50544 1.53963 1.58192 22.31137 22.36462 22.51618 22.54256 22.56060 22.56880 22.57935 22.58772 22.59745 22.60530 22.63718 22.64457 22.65936 22.68676 22.69254 22.69717 22.71705 22.76188 22.78319 22.81255 31.52223 31.57713 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254610 -0.090079 0.258448 -0.528057 -0.434082 0.257098 0.218439 -0.769075 -0.454604 -0.425060 0.395400 -0.362179 -0.350196 -0.272204 -0.239072 -0.392109 -0.362105 -0.622861 -0.606375 -0.227239 -0.230900 -0.263993 0.227365 0.234046 0.249633 0.186559 0.218936 0.238261 0.216972 0.212433 0.219382 0.233377 0.189198 0.203673 0.251462 0.222576 0.220547 0.250883 0.240539 0.225369 0.188743 0.223330 0.221224 0.186397 0.224983 0.222206 0.220779 0.226541 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 N N C C C C C C C C C C C C C C C C C C C C -0.254610 -0.090079 0.258448 -0.066646 0.002111 0.257098 0.218439 -0.094905 -0.022789 -0.191682 0.395400 0.030692 -0.098734 -0.049628 -0.018525 -0.141226 -0.121566 0.014580 0.026228 -0.005033 -0.010121 -0.037452 0.00000 9.07036284e-01 -4.24040685e-01 2.97411914e-01 2.83672831e+02 3.43062433e+01 2.78406404e+02 1.51979109e+01 -1.09908728e+01 1.53307105e+02 -4.4071 -0.0007 -0.0006 -0.0006 3.4754 7.9391 26.4571 31.3143 39.7865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9915 31.0277 39.7647 51.2369 60.3052 71.4180 99.0576 123.0781 127.5368 177.2953 201.9126 210.1580 220.2971 240.5266 253.7180 261.6797 279.4216 288.6648 301.6294 316.2118 347.8999 356.9719 377.8221 391.3226 411.5961 424.1575 472.4205 495.6124 504.4179 542.9961 565.9127 574.5456 609.4785 614.8719 646.8082 695.2296 721.0579 734.9598 741.7001 749.1869 755.0048 756.7173 801.4644 824.2139 856.3525 857.9053 886.7667 896.1929 905.4754 930.7041 944.3698 956.2145 960.1820 969.1284 978.8278 980.2000 982.7271 1010.8403 1024.9396 1027.4280 1033.9191 1052.7339 1058.7695 1071.8341 1085.7761 1092.3040 1097.0465 1108.9888 1117.9133 1136.4268 1159.2118 1169.7927 1171.7691 1182.2331 1196.4786 1201.7379 1214.9675 1234.5654 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