Gaussian 09 GINC-KIMIK2072 CBGUSER 000201276 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.6736999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8759.inp" -scrdir="/scratch/" chk=000201276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201276 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 12 5 8 11 4 5 6 23 7 24 25 26 27 9 10 28 8 29 30 31 32 13 15 14 16 12 33 34 35 36 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 1.7981 1.4989 1.5004 1.4991 1.5406 1.5471 1.5529 1.1183 1.5325 1.1054 1.1074 1.1101 1.1129 1.5172 1.5177 1.1239 1.5372 1.1088 1.1054 1.1112 1.1114 1.4047 1.4028 1.4037 1.4031 1.5302 1.1132 1.1117 1.1063 1.1043 1.397 1.0883 1.3977 1.0878 1.3975 1.0898 1.397 1.0887 1.3984 1.0888 1.398 1.0887 1.398 1.0889 1.3986 1.0889 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 5 5 6 3 3 3 7 7 24 2 2 2 3 3 26 3 3 3 9 9 10 4 4 4 8 8 29 2 2 2 7 7 31 6 6 13 6 6 14 2 2 2 12 12 33 1 1 1 11 11 35 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 5 6 23 6 23 23 7 24 25 24 25 25 3 26 27 26 27 27 9 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 13 15 15 14 16 16 12 33 34 33 34 34 11 35 36 35 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 111.09 111.153 111.0133 109.773 110.9832 108.3577 110.0791 108.3207 109.266 109.8607 110.5361 110.1653 110.3327 109.9584 105.9231 109.0282 112.9659 107.9249 110.2385 109.5953 107.0089 113.47 111.1491 106.7333 109.0463 107.7904 108.4648 111.2798 109.6786 110.3442 109.4234 109.6634 106.3245 109.4275 107.9821 112.7627 109.6432 109.9575 106.9903 118.7158 122.0555 119.2228 119.4085 121.2173 119.3742 106.6226 110.7778 113.7386 109.3788 110.5738 105.7441 108.1387 107.9883 107.7143 111.8084 112.6671 108.3442 120.3144 120.0936 119.5899 120.2155 120.2094 119.575 120.2899 120.1364 119.5731 120.2124 120.0094 119.7763 120.2304 119.8213 119.9482 120.235 119.8065 119.9584 120.2868 119.7587 119.9545 120.2665 119.7973 119.936 119.6552 120.1648 120.1799 119.6962 120.1671 120.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 3 3 10 10 28 28 3 3 9 9 28 28 4 4 4 29 29 29 30 30 30 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 2 2 2 33 33 33 34 34 34 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 26 27 3 26 27 7 31 32 7 31 32 12 33 34 12 33 34 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 9 10 28 9 10 28 9 10 28 8 29 30 8 29 30 8 29 30 13 15 13 15 13 15 14 16 14 16 14 16 2 31 32 2 31 32 2 31 32 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 1 35 36 1 35 36 1 35 36 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 61.8875 -61.0398 -179.1382 -173.9651 63.1076 -54.9909 -60.3465 -179.6371 62.3705 175.4269 56.1363 -61.8562 143.564 24.6403 -94.3001 -92.2452 148.8311 29.8907 56.4575 -65.5364 177.7414 178.3694 56.3754 -60.3468 -61.6567 176.3494 59.6271 -59.3865 65.1581 -177.3136 178.1635 -57.2919 60.2364 58.7507 -176.7047 -59.1765 178.9108 55.5832 -62.5108 -59.3561 177.3162 59.2222 59.4794 -63.8483 178.0577 -55.5817 65.6368 -177.5569 66.5333 -172.2483 -55.442 -176.9895 -55.7711 61.0352 144.5767 -36.3092 -90.9504 88.1636 26.6092 -154.2768 -116.5166 63.4212 117.6579 -62.4043 0.5253 -179.537 56.9118 175.1719 -67.4601 -64.4558 53.8044 171.1723 179.281 -62.4588 54.9091 179.3387 -0.1369 0.1991 -179.2765 -179.3739 0.8991 -0.2643 -179.9913 179.8405 -0.2775 -0.0984 179.7836 -179.8156 0.6926 0.1222 -179.3696 -179.7429 -60.9851 61.3232 -59.9108 58.847 -178.8447 56.1458 174.9036 -62.7881 0.0024 -179.8884 179.4807 -0.4102 -0.0273 179.9016 -179.91 0.0188 0.1285 -179.9212 179.8571 -0.1926 -0.0205 -179.8743 179.4725 -0.3813 -0.1404 179.9722 179.7503 -0.1371 0.1295 179.9704 -179.7992 0.0417 0.0752 179.9626 -179.8751 0.0124 -0.1057 -179.9466 179.7479 -0.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 84788 LenC2= 14890 LenP2D= 46791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00357 0.00439 0.00461 0.00476 0.00527 0.00694 0.00757 0.01056 0.01449 0.01631 0.02044 0.02050 0.02079 0.02080 0.02088 0.02103 0.02105 0.02111 0.02113 0.02115 0.02116 0.02118 0.02119 0.02120 0.02121 0.02130 0.02251 0.02688 0.03687 0.04037 0.04095 0.04351 0.04632 0.04710 0.04795 0.04892 0.05095 0.05445 0.05480 0.05625 0.05717 0.05892 0.06146 0.06640 0.07247 0.07999 0.08040 0.08566 0.08895 0.09005 0.09253 0.09306 0.12117 0.12449 0.14412 0.14839 0.15265 0.15879 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16008 0.16052 0.17059 0.18236 0.19018 0.20189 0.20514 0.21248 0.21872 0.21998 0.22002 0.22009 0.22065 0.22756 0.23583 0.23601 0.25416 0.26182 0.27085 0.27556 0.28212 0.28477 0.28810 0.29612 0.30837 0.31208 0.31244 0.31494 0.31741 0.32013 0.32074 0.32320 0.32398 0.32478 0.32511 0.32713 0.32803 0.32992 0.33046 0.33093 0.33125 0.33431 0.33884 0.34939 0.34948 0.34957 0.34980 0.35000 0.35040 0.35083 0.35091 0.35109 0.35616 0.41567 0.41593 0.41752 0.41911 0.45241 0.45296 0.45526 0.45852 0.45934 0.45997 0.46085 0.47705 RFO step: Lambda=-3.17444493D-08. 1 2 0.00051508 0.00000014 0.00000010 0.00000006 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 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 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 3.59156 2.79931 2.80155 2.79653 2.92860 2.92649 2.95750 2.09619 2.91939 2.10057 2.08737 2.12286 2.08521 2.90629 2.90943 2.09863 2.91140 2.09230 2.09190 2.08930 2.12002 2.68091 2.68265 2.67864 2.68183 2.90079 2.08741 2.10438 2.07644 2.07881 2.66862 2.07396 2.67188 2.07383 2.67026 2.07223 2.66793 2.07103 2.67218 2.07112 2.67044 2.07123 2.67114 2.07138 2.67385 2.07140 2.07057 2.07070 1.95864 2.00692 1.98412 1.90624 1.95253 1.87828 1.93697 1.87816 1.90925 1.93772 1.90030 1.92605 1.91009 1.92390 1.86412 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-0.00005 -0.00020 -0.00027 -0.00025 -0.00037 -0.00036 -0.00029 -0.00027 0.00012 0.00012 0.00015 0.00014 0.00015 0.00017 0.00004 0.00004 0.00007 -0.00009 -0.00016 0.00005 -0.00002 0.00012 0.00025 -0.00003 0.00010 0.00003 0.00009 0.00001 0.00007 -0.00002 -0.00006 -0.00001 -0.00004 -0.00005 -0.00005 -0.00010 -0.00014 -0.00013 -0.00018 0.00010 0.00011 0.00006 -0.00005 -0.00004 0.00003 0.00004 0.00002 0.00000 -0.00004 -0.00006 0.00000 0.00005 -0.00012 -0.00008 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00005 0.00001 0.00004 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 -0.00008 0.00006 0.00005 0.00006 0.00005 3.59138 2.79914 2.80137 2.79639 2.92859 2.92649 2.95738 2.09619 2.91945 2.10058 2.08737 2.12297 2.08520 2.90635 2.90938 2.09863 2.91140 2.09230 2.09188 2.08929 2.12008 2.68093 2.68266 2.67863 2.68185 2.90085 2.08741 2.10436 2.07644 2.07881 2.66861 2.07397 2.67188 2.07385 2.67027 2.07223 2.66791 2.07104 2.67219 2.07112 2.67044 2.07123 2.67114 2.07138 2.67387 2.07140 2.07057 2.07071 1.95871 2.00704 1.98422 1.90629 1.95254 1.87818 1.93690 1.87825 1.90928 1.93770 1.90022 1.92608 1.91002 1.92397 1.86419 1.94013 1.94554 1.89218 1.88980 1.92264 1.87249 1.99163 1.94549 1.85640 1.93097 1.86811 1.86337 1.93673 1.91276 1.92473 1.89804 1.91183 1.87863 1.92793 1.90219 1.93187 1.92333 1.90755 1.87018 2.07788 2.14394 2.06066 2.10065 2.11690 2.06556 1.89029 1.91680 1.96724 1.90343 1.91711 1.86830 1.92053 1.84932 1.83825 1.95242 1.96532 1.93093 2.11651 2.07914 2.08752 2.11283 2.08253 2.08783 2.11065 2.09621 2.07624 2.10884 2.09043 2.08378 2.09554 2.09224 2.09540 2.09557 2.09224 2.09537 2.10051 2.08920 2.09347 2.09981 2.09042 2.09293 2.08249 2.10039 2.10030 2.08375 2.09986 2.09957 1.04736 -1.06285 -3.12009 -2.93170 1.24126 -0.81597 -1.02420 -3.13965 1.09098 2.94354 0.82808 -1.22447 2.41383 0.33682 -1.74459 -1.57738 2.62880 0.54739 0.94200 -1.16180 3.08063 3.09336 0.98956 -1.05120 -1.09214 3.08724 1.04649 -0.98791 1.15477 -3.08569 3.13466 -1.00585 1.03687 1.04619 -3.09432 -1.05159 -3.13137 0.94881 -1.07589 -0.99741 3.08276 1.05806 1.07241 -1.13060 3.12789 -0.94349 1.15296 -3.06517 1.15450 -3.03223 -0.96717 -3.08334 -0.98689 1.07817 2.54838 -0.63445 -1.52423 1.57613 0.49962 -2.68320 -1.89279 1.23494 2.15444 -1.00101 0.12764 -3.02781 0.96549 3.06835 -1.16407 -1.13969 0.96316 3.01394 3.09470 -1.08563 0.96514 3.09858 -0.03630 -0.00375 -3.13863 -3.09732 0.05862 0.00343 -3.12382 3.12472 -0.01542 -0.00342 3.13963 -3.12075 0.03873 0.00726 -3.11645 3.07190 -1.16058 1.02697 -1.12585 0.92486 3.11241 0.91661 2.96732 -1.12832 0.00071 3.14132 3.13556 -0.00701 -0.00197 3.13936 3.13817 -0.00369 -0.00007 -3.13892 3.12734 -0.01151 -0.00575 -3.13965 3.11803 -0.01587 0.00272 3.14020 -3.13789 -0.00040 0.00359 3.14028 -3.13774 -0.00105 -0.00304 -3.14052 3.13580 -0.00168 0.00023 -3.13646 3.13412 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003575 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.210213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 12 5 8 11 4 5 6 23 7 24 25 26 27 9 10 28 8 29 30 31 32 13 15 14 16 12 33 34 35 36 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 1.9006 1.4813 1.4825 1.4799 1.5497 1.5486 1.565 1.1093 1.5449 1.1116 1.1046 1.1234 1.1034 1.5379 1.5396 1.1105 1.5406 1.1072 1.107 1.1056 1.1219 1.4187 1.4196 1.4175 1.4192 1.535 1.1046 1.1136 1.0988 1.1001 1.4122 1.0975 1.4139 1.0974 1.413 1.0966 1.4118 1.0959 1.4141 1.096 1.4131 1.096 1.4135 1.0961 1.4149 1.0961 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 5 5 6 3 3 3 7 7 24 2 2 2 3 3 26 3 3 3 9 9 10 4 4 4 8 8 29 2 2 2 7 7 31 6 6 13 6 6 14 2 2 2 12 12 33 1 1 1 11 11 35 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 11 5 6 23 6 23 23 7 24 25 24 25 25 3 26 27 26 27 27 9 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 13 15 15 14 16 16 12 33 34 33 34 34 11 35 36 35 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 112.2219 114.9882 113.6818 109.2197 111.872 107.6175 110.98 107.6107 109.3919 111.0234 108.8791 110.3546 109.4398 110.2312 106.8064 111.1601 111.4697 108.4132 108.2848 110.1571 107.2844 114.1106 111.4657 106.363 110.6341 107.0367 106.7692 110.9685 109.5943 110.2797 108.7476 109.5429 107.6322 110.4651 108.9872 110.6867 110.1963 109.2965 107.1524 119.0525 122.8377 118.0695 120.3577 121.2892 118.3485 108.3165 109.827 112.7174 109.0504 109.8397 107.0392 110.0303 105.959 105.3229 111.8711 112.6111 110.6289 121.2649 119.1285 119.6056 121.0551 119.3214 119.6235 120.9302 120.1015 118.9634 120.8271 119.7718 119.3932 120.0662 119.8764 120.0574 120.0683 119.8766 120.0551 120.35 119.7037 119.9461 120.3102 119.7728 119.9156 119.3187 120.3432 120.3377 119.3896 120.3137 120.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 3 3 10 10 28 28 3 3 9 9 28 28 4 4 4 29 29 29 30 30 30 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 2 2 2 33 33 33 34 34 34 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 26 27 3 26 27 7 31 32 7 31 32 12 33 34 12 33 34 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 9 10 28 9 10 28 9 10 28 8 29 30 8 29 30 8 29 30 13 15 13 15 13 15 14 16 14 16 14 16 2 31 32 2 31 32 2 31 32 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 1 35 36 1 35 36 1 35 36 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 60.0106 -60.9029 -178.7705 -167.9923 71.0941 -46.7734 -58.6749 -179.8801 62.5195 168.6792 47.474 -70.1264 138.3446 19.3425 -99.9087 -90.3535 150.6444 31.3933 53.9805 -66.567 176.5096 177.247 56.6996 -60.2238 -62.5633 176.8893 59.9659 -56.6121 66.156 -176.8034 179.5931 -57.6388 59.4018 59.936 -177.296 -60.2553 -179.4316 54.3518 -61.6605 -57.1661 176.6174 60.6051 61.4212 -64.7954 179.1924 -54.058 66.0593 -175.6264 66.1572 -173.7256 -55.4113 -176.6586 -56.5414 61.7729 146.0134 -36.3405 -87.3364 90.3097 28.6292 -153.7247 -108.4335 70.7715 123.4616 -57.3333 7.3297 -173.4652 55.312 175.7965 -66.7045 -65.3077 55.1768 172.6759 177.3111 -62.2043 55.2947 177.5407 -2.0705 -0.2179 -179.8292 -177.47 3.3445 0.198 -178.9874 179.0317 -0.8885 -0.1963 179.8834 -178.8043 2.2225 0.4163 -178.5569 176.01 -66.4937 58.8465 -64.4984 52.9979 178.3381 52.5122 170.0084 -64.6513 0.0437 179.9867 179.6531 -0.4039 -0.1142 179.8722 179.8059 -0.2078 -0.0044 -179.8496 179.1901 -0.655 -0.3276 -179.8869 178.6495 -0.9098 0.1545 179.9173 -179.7884 -0.0256 0.2087 179.9271 -179.7776 -0.0592 -0.174 -179.9367 179.6708 -0.0919 0.0095 -179.7089 179.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6736999999998 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029538 0.000000 6.395435 2.480388 0.000000 6.930671 2.925012 1.540644 0.000000 5.090745 1.498867 1.547132 2.525847 0.000000 7.573902 3.855577 1.552860 2.549191 2.540593 0.000000 6.138415 2.479558 2.515265 1.532541 2.925538 3.899792 0.000000 4.763841 1.500382 2.938883 2.534054 2.473093 4.370744 1.537151 0.000000 7.598440 4.400540 2.567108 3.917517 3.035406 1.517231 5.082053 5.305973 0.000000 8.873048 5.012975 2.532878 2.967318 3.892246 1.517712 4.397267 5.281524 2.471506 0.000000 2.699618 1.499141 3.825486 4.344271 2.473002 5.009263 3.821371 2.472183 5.287191 6.316644 0.000000 1.798128 2.429274 4.796919 5.283647 3.679830 6.106279 4.459464 3.224524 6.296424 7.294810 1.530193 0.000000 8.390060 5.463856 3.782315 5.004514 4.010384 2.514589 6.252817 6.368089 1.404700 3.294948 6.150273 7.275670 0.000000 9.916245 5.987189 3.582106 3.568666 4.849336 2.523066 5.063219 6.019217 3.532897 1.403661 7.272475 8.365498 3.950749 0.000000 7.217598 4.414131 3.001427 4.488470 3.346206 2.555168 5.370258 5.533203 1.402760 3.311101 5.216796 5.929298 2.421755 4.583520 0.000000 9.234749 5.489259 3.138686 3.620351 4.583616 2.545505 4.795112 5.819480 3.067608 1.403118 6.846412 7.583811 4.052779 2.423041 3.353018 0.000000 8.790237 6.348619 4.931179 6.272880 4.982112 3.806971 7.425824 7.428896 2.430180 4.513499 6.841955 7.847543 1.397000 5.210817 2.794728 5.019540 0.000000 11.142053 7.167909 4.752294 4.570460 6.130688 3.812607 5.956764 7.097248 4.697884 2.428646 8.521028 9.527880 5.083594 1.397660 5.588461 2.795323 6.217442 0.000000 7.679974 5.472293 4.361946 5.870160 4.465142 3.833816 6.700821 6.727806 2.428666 4.525751 6.017281 6.619866 2.793501 5.705247 1.397539 4.475347 2.417550 6.636692 0.000000 10.540544 6.757534 4.427466 4.609963 5.922343 3.826730 5.730184 6.928121 4.358908 2.427579 8.160324 8.850046 5.162726 2.794663 4.634566 1.397016 6.058058 2.418215 5.616483 0.000000 8.460759 6.355492 5.169362 6.641872 5.175490 4.326855 7.622796 7.589318 2.810101 5.023354 6.784974 7.553777 2.423727 5.973224 2.424479 5.200820 1.398440 6.915332 1.397978 6.261337 0.000000 11.428457 7.505890 5.099775 5.017564 6.588847 4.325598 6.254080 7.503115 5.037267 2.808014 8.917412 9.747671 5.604715 2.423960 5.613926 2.424336 6.594354 1.397984 6.603116 1.398620 7.045911 0.000000 6.387237 2.696950 1.118341 2.170152 2.175325 2.192732 2.752567 3.299371 2.817870 2.810521 4.058676 4.706066 4.194982 4.066096 2.739948 2.883342 5.168170 5.048493 4.078714 4.156544 5.125812 5.088983 0.000000 7.261334 3.380259 2.188673 1.105388 2.820338 2.772032 2.178952 2.840194 4.204537 3.265262 4.611469 5.751584 5.047171 3.499930 5.037832 4.228921 6.384770 4.580267 6.377363 5.156887 6.958686 5.308314 3.097163 0.000000 7.912856 3.918267 2.185458 1.107404 3.493811 2.798969 2.175690 3.493687 4.210029 2.605737 5.381502 6.210011 5.304652 3.066605 4.769879 3.047029 6.586399 3.804650 6.164877 3.788028 6.955469 4.119342 2.503065 1.766321 0.000000 5.424862 2.185714 2.194121 2.816370 1.110094 2.764581 3.358108 2.780110 3.351923 4.165756 2.796850 4.235733 4.006146 4.858284 3.998121 5.121577 5.048733 6.210195 5.041660 6.417083 5.496474 6.884972 3.103299 2.658928 3.831349 0.000000 4.960809 2.124132 2.187938 3.492733 1.112904 2.779900 3.927162 3.422815 2.668451 4.200602 2.655743 3.721677 3.561249 5.282945 2.696423 4.772328 4.281336 6.567478 3.594404 6.164276 4.298386 6.944885 2.499445 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AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146722 0.000000 6.516716 2.499756 0.000000 7.039780 2.924250 1.549747 0.000000 5.242154 1.481329 1.548634 2.525885 0.000000 7.731648 3.882042 1.565041 2.580343 2.565771 0.000000 6.202784 2.483669 2.550716 1.544873 2.927371 3.948775 0.000000 4.865761 1.482518 2.958578 2.542377 2.460345 4.400111 1.540646 0.000000 7.750643 4.441680 2.604051 3.968993 3.067648 1.537941 5.153844 5.345427 0.000000 9.028358 5.064530 2.565783 3.006772 3.934240 1.539602 4.462360 5.330787 2.530705 0.000000 2.822596 1.479858 3.844392 4.366485 2.497276 5.053597 3.820675 2.479968 5.321064 6.373679 0.000000 1.900573 2.444196 4.772429 5.260583 3.680767 6.102868 4.428627 3.245501 6.292572 7.294094 1.535032 0.000000 8.625113 5.534612 3.838172 5.068804 4.086808 2.548914 6.337355 6.430500 1.418678 3.334313 6.245872 7.339575 0.000000 10.052605 5.974137 3.570092 3.511226 4.862974 2.566224 5.014148 5.977239 3.652044 1.417473 7.300615 8.331713 4.085337 0.000000 7.304135 4.476096 3.066508 4.571190 3.377780 2.597753 5.478709 5.596658 1.419599 3.411952 5.214876 5.887707 2.433764 4.730165 0.000000 9.416762 5.637647 3.247706 3.764162 4.682632 2.579520 4.989231 5.982368 3.098817 1.419161 6.955609 7.631973 4.031511 2.435902 3.445697 0.000000 9.057985 6.458637 5.015875 6.362292 5.089486 3.861112 7.541888 7.523648 2.467066 4.571931 6.966447 7.949057 1.412174 5.367734 2.819942 5.005022 0.000000 11.277924 7.180886 4.769056 4.543338 6.165625 3.873659 5.932398 7.080195 4.833845 2.464969 8.562571 9.500004 5.223038 1.413896 5.764793 2.820968 6.382394 0.000000 7.805803 5.574588 4.450279 5.971604 4.536790 3.892041 6.833647 6.821966 2.464556 4.627909 6.055459 6.626937 2.813724 5.874005 1.413040 4.544027 2.440293 6.833534 0.000000 10.709579 6.898216 4.527547 4.736659 6.020009 3.879044 5.905745 7.079477 4.427699 2.461844 8.265457 8.886790 5.180233 2.815936 4.763073 1.411805 6.079896 2.441619 5.726946 0.000000 8.681641 6.481903 5.269859 6.750079 5.283635 4.393586 7.762436 7.700835 2.856925 5.111342 6.887159 7.633621 2.448403 6.149189 2.452168 5.225417 1.414056 7.109152 1.413508 6.325140 0.000000 11.581241 7.588838 5.165121 5.073858 6.662548 4.392597 6.333250 7.575907 5.154421 2.853156 8.995723 9.752925 5.694917 2.449123 5.784039 2.451851 6.700685 1.413136 6.776327 1.414940 7.191863 0.000000 6.447861 2.722904 1.109258 2.161658 2.160597 2.198325 2.782875 3.314242 2.867382 2.846870 4.036200 4.631327 4.258645 4.056386 2.834564 3.014004 5.268550 5.068577 4.197311 4.273244 5.249837 5.161662 0.000000 7.403934 3.354080 2.179936 1.111575 2.806055 2.783990 2.182953 2.833925 4.225739 3.287942 4.647677 5.756084 5.080873 3.433470 5.087757 4.344199 6.439147 4.549128 6.443928 5.267331 7.030770 5.359974 3.079828 0.000000 7.994767 3.921298 2.193784 1.104590 3.493707 2.832531 2.187913 3.501746 4.273407 2.649636 5.391109 6.162341 5.371948 2.995357 4.872156 3.207814 6.677693 3.765463 6.280967 3.931098 7.070399 4.177659 2.499140 1.779254 0.000000 5.656271 2.162042 2.179873 2.798446 1.123368 2.768243 3.341947 2.756637 3.360435 4.180136 2.884760 4.306257 4.060501 4.845695 4.012234 5.189902 5.134476 6.217754 5.094961 6.486509 5.584325 6.931485 3.084037 2.614497 3.812871 0.000000 5.095112 2.108206 2.189422 3.491466 1.103444 2.804219 3.928707 3.401082 2.704109 4.250151 2.645519 3.700702 3.651782 5.329871 2.718026 4.859142 4.410543 6.635272 3.670625 6.259070 4.424615 7.035363 2.496394 3.817419 4.346722 1.793359 0.000000 7.964289 4.130077 2.159159 2.788746 2.762289 1.110549 4.191654 4.497484 2.144619 2.142500 5.201728 6.441985 2.620636 2.585466 3.428507 3.450873 4.018294 3.997416 4.586354 4.603095 4.828413 4.826946 3.083075 2.532559 3.172476 2.494926 3.126426 0.000000 6.170702 2.764636 2.840344 2.181688 3.355854 4.292789 1.107197 2.167017 5.355709 4.667859 4.064294 4.321081 6.662399 5.394491 5.422713 4.877931 7.778848 6.188490 6.743902 5.736903 7.819955 6.343680 2.618255 3.096251 2.500334 4.043229 4.178077 4.780356 0.000000 6.885939 3.437101 3.512708 2.190328 3.919655 4.760632 1.106985 2.177156 6.084564 5.088217 4.640785 5.209804 7.203746 5.384843 6.512507 5.649655 8.468330 6.163439 7.886672 6.391024 8.774461 6.629869 3.805291 2.494860 2.544203 4.141826 4.966522 4.868068 1.787125 0.000000 4.428192 2.118210 3.953632 3.502839 3.407724 5.449093 2.184512 1.105612 6.332013 6.332210 2.636563 2.935139 7.452758 6.997004 6.437356 6.867746 8.487775 8.035671 7.608568 7.917917 8.562840 8.456289 4.119202 3.848505 4.344311 3.759452 4.214928 5.597389 2.474597 2.532121 0.000000 5.262428 2.152094 3.391788 2.840133 2.757306 4.603499 2.185061 1.121865 5.609018 5.591826 2.843933 3.898088 6.512135 6.037083 6.083134 6.458843 7.653932 7.193924 7.290717 7.547393 8.004593 7.879698 4.027068 2.675350 3.848569 2.577344 3.744111 4.423499 3.092392 2.481462 1.792360 0.000000 3.026245 2.125804 4.006311 4.836504 2.530105 4.950455 4.595431 3.374136 4.919047 6.383295 1.104612 2.164113 5.689408 7.366835 4.757820 6.984398 6.246213 8.683062 5.407363 8.356576 6.124537 9.125893 4.227867 5.064138 5.855024 2.838375 2.246897 5.076869 4.849278 5.492939 3.702053 3.620545 0.000000 2.929652 2.168617 4.492856 4.756235 3.124450 5.659455 4.120400 2.606611 6.052247 6.987766 1.113592 2.180989 6.861623 7.759556 6.126010 7.711325 7.636479 9.041887 6.980087 8.996189 7.695734 9.603168 4.863825 4.821341 5.828450 3.148611 3.443082 5.613360 4.560002 4.738885 2.629141 2.577590 1.783577 0.000000 2.442934 2.770573 4.707269 5.413960 3.780863 5.966665 4.727212 3.804780 5.977635 7.097020 2.195528 1.098803 7.076976 8.259100 5.346851 7.258779 7.572336 9.380961 5.980941 8.507125 7.087174 9.495576 4.348249 6.055254 6.215418 4.601867 3.580449 6.469185 4.423399 5.622194 3.630552 4.602436 2.482136 3.103874 0.000000 2.434606 2.720289 5.030519 5.222147 4.147773 6.492039 4.117292 3.028736 6.889746 7.546109 2.205656 1.100060 8.023030 8.514018 6.540003 7.843687 8.744247 9.602630 7.402224 9.007406 8.470359 9.829241 4.848354 5.759554 6.054758 4.773936 4.401577 6.841915 3.921476 4.739420 2.383234 3.769668 3.101077 2.583444 1.808098 0.000000 9.167086 5.900918 4.133723 5.113867 4.419623 2.727471 6.479009 6.610708 2.175528 3.377476 6.655474 7.882315 1.097492 3.747902 3.429131 4.340443 2.174869 4.899323 3.911202 5.366692 3.440085 5.609116 4.761488 4.902627 5.391330 4.139959 4.197449 2.379226 6.951656 7.228267 7.682106 6.526293 6.160445 7.129038 7.748254 8.514295 0.000000 10.005690 5.949191 3.747908 3.563697 4.803809 2.758214 5.065659 5.869008 3.902187 2.176492 7.197055 8.369635 4.131634 1.097424 5.156928 3.431603 5.475414 2.176554 6.286555 3.913351 6.427359 3.440639 4.480569 3.142864 3.278340 4.535153 5.343732 2.312979 5.650708 5.355714 6.923470 5.724940 7.250109 7.515732 8.423360 8.571522 3.552983 0.000000 6.804784 3.988634 2.768027 4.210436 3.177739 2.825240 4.898353 5.084555 2.186141 3.536935 4.809932 5.269764 3.434561 4.940312 1.096576 3.348510 3.916296 5.908467 2.167917 4.653702 3.437325 5.795938 2.175400 4.929083 4.485355 4.055598 2.641019 3.803995 4.660357 5.957067 5.820859 5.743885 4.524872 5.804285 4.646330 5.822045 4.344823 5.460620 0.000000 8.851385 5.350491 3.199566 4.016367 4.487986 2.787214 5.043458 5.898833 2.926462 2.181669 6.576800 7.099428 4.029303 3.432856 2.806234 1.095940 4.813925 3.916691 3.844428 2.170960 4.742112 3.439735 2.655030 4.759299 3.637572 5.182127 4.484604 3.834112 4.764107 5.843174 6.710414 6.512454 6.554812 7.443746 6.596711 7.363920 4.594005 4.342391 2.517735 0.000000 9.872314 7.374140 5.960217 7.232367 5.981470 4.724974 8.457773 8.405137 3.455191 5.361517 7.814568 8.861725 2.176550 5.961405 3.915903 5.868038 1.095989 6.918964 3.436103 6.839186 2.180189 7.320285 6.299177 7.191595 7.544112 5.880479 5.329345 4.699393 8.765071 9.343188 9.388787 8.436136 7.045268 8.403681 8.531715 9.685177 2.500321 5.958654 5.012268 5.779113 0.000000 12.098429 7.968363 5.633977 5.237030 6.964420 4.743688 6.593209 7.742985 5.740686 3.453675 9.339815 10.340318 5.982391 2.178149 6.766179 3.916991 7.144491 1.096047 7.813942 3.437400 7.986862 2.179384 6.034488 5.065523 4.469367 6.887648 7.495961 4.669050 6.944156 6.680351 8.694371 7.738936 9.484161 9.727875 10.294102 10.410769 5.498030 2.502333 6.955552 5.012696 7.569319 0.000000 7.736107 5.952997 5.099125 6.613832 5.129079 4.771100 7.308881 7.261544 3.452811 5.448049 6.319780 6.649036 3.909823 6.759836 2.175580 5.159099 3.435567 7.649719 1.096125 6.275495 2.178613 7.445392 4.651330 7.200292 6.912347 5.819147 4.213545 5.549604 7.076665 8.388966 7.934529 7.842811 5.676329 7.316584 5.863361 7.430775 5.007308 7.246711 2.487239 4.297511 4.345225 8.669410 0.000000 11.145125 7.514359 5.270439 5.536772 6.736961 4.753497 6.554260 7.745599 5.125881 3.451048 8.854184 9.323367 5.916345 3.912048 5.198793 2.175223 6.658516 3.436248 6.027493 1.096136 6.711754 2.179582 4.818990 6.184176 4.719533 7.318367 6.898885 5.575954 6.219777 7.054449 8.503899 8.320150 8.950215 9.655785 8.843776 9.420405 6.226784 5.009468 4.981327 2.494041 7.438892 4.345622 6.411894 0.000000 9.249185 7.408295 6.336309 7.830974 6.272044 5.489165 8.803472 8.683830 3.952621 6.166325 7.686531 8.351546 3.443144 7.178893 3.445978 6.199048 2.183009 8.080960 2.182456 7.222820 1.095696 8.106179 6.269265 8.116048 8.154058 6.568038 5.348348 5.901099 8.827589 9.830774 9.507031 8.994595 6.850812 8.497431 7.752517 9.239646 4.346609 7.460035 4.340510 5.670913 2.516525 8.941928 2.514113 7.522239 0.000000 12.596346 8.613604 6.223182 6.041369 7.734685 5.488359 7.225693 8.536205 6.215461 3.948922 10.036751 10.749584 6.703328 3.443924 6.793316 3.445371 7.643628 2.181923 7.722564 2.183363 8.115411 1.095769 6.171875 6.320791 5.079204 8.007562 8.117594 5.900368 7.188268 7.432504 9.376532 8.847191 10.195557 10.640783 10.477694 10.779150 6.594213 4.347203 6.782977 4.343830 8.211828 2.515145 8.344534 2.514395 8.980222 0.000000 0.3492778 0.1358565 0.1070277 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= 261 261 261 261 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 84788 LenC2= 14817 LenP2D= 46432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.47D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1289.73896028258 -1289.85852803000 -0.119567747422 -1290.07390500230 -0.215376972298 -1290.07768682380 -0.003781821503 -1290.08725210624 -0.009565282434 -1290.08762810536 -0.000375999119 -1290.08766651303 -0.000038407672 -1290.08767851974 -0.000012006712 -1290.08776739170 -0.000088871961 -1290.08777279064 -0.000005398945 -1290.08776989261 0.000002898037 -1290.08777355872 -0.000003666117 -1290.08777364306 -0.000000084333 -1290.08777364420 -0.000000001145 -1290.08777364429 -0.000000000084 -1290.08777364428 0.000000000007 -1290.08777364 16 1.285041389786e+03 -6.733585692161e+03 2.301791375296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. -8.76371781e-01 -5.44274127e-01 -2.59878143e-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 17 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 0.033155547 0.017203878 -0.004704701 0.003674060 0.003344553 -0.020982628 -0.001307368 0.003282841 -0.004099804 -0.003803771 -0.002710575 0.006282771 0.000654356 0.001341905 0.018381410 0.004656437 -0.002186010 -0.006188111 0.002936317 -0.007205914 0.002027988 0.001449089 0.002107024 0.013885555 0.003225505 -0.006082721 -0.006906077 0.005155493 0.000955406 -0.009041394 -0.008427075 -0.000326938 0.008427460 -0.020407687 -0.011201538 0.009066442 -0.001003146 -0.000146653 -0.001958462 -0.000260110 -0.000264208 -0.002206001 0.001438633 -0.002058071 0.005145584 0.002646354 0.002203219 0.004255716 -0.004851967 0.005995106 -0.007694793 -0.006672259 -0.005318754 -0.007043951 0.002621129 0.003027858 0.009466854 -0.000967165 0.000607507 0.010051712 -0.001249920 0.010004307 0.001794899 -0.008623570 -0.005002349 0.002488745 0.002107211 -0.001721273 -0.006335366 0.001135300 0.001511814 -0.003563899 0.001048437 0.000763546 -0.000005720 0.000284647 -0.003097238 -0.005599966 0.001111170 -0.005240930 -0.001029048 -0.001887275 0.000314373 0.008355337 0.000696689 0.001775754 -0.001083733 0.000774566 -0.001390526 -0.001333487 -0.002056082 0.001036517 -0.001792401 -0.000716479 0.002293242 -0.005232325 -0.001006478 -0.004407499 0.003764756 -0.000032386 -0.002871715 0.000034332 -0.000213915 -0.001383484 -0.004986192 -0.001371959 0.001154432 -0.002172163 -0.000889550 -0.003309229 -0.004828046 0.002644195 0.000473558 -0.005459594 0.002577034 -0.001152846 0.002661059 0.001902249 0.002238574 0.003322850 -0.001884479 0.003174709 -0.003466764 -0.003123570 -0.002592917 -0.003234895 0.001425694 0.002104163 0.004249471 -0.001387014 -0.000076406 0.004794136 -0.000474612 0.005490408 0.000873075 -0.004702275 -0.002656902 0.001619367 0.033155547 0.005991867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1290.09836199464 -1290.09837127177 -0.000009277135 -1290.09837125255 0.000000019223 -1290.09837129777 -0.000000045218 -1290.09837130326 -0.000000005494 -1290.09837130420 -0.000000000935 -1290.09837130419 0.000000000004 -1290.09837130423 -0.000000000038 -1290.09837130 8 1.284300351357e+03 -6.689512259459e+03 2.280141933206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.675642 -13.995095 -9.946675 -9.929360 -9.921401 -9.919049 -9.916531 -9.916137 -9.915864 -9.907590 -9.907275 -9.907061 -9.906575 -9.906293 -9.905780 -9.905556 -9.905259 -9.904721 -9.904366 -9.903018 -9.893621 -9.891093 -9.154284 -6.979756 -6.966609 -6.966395 -0.848333 -0.788364 -0.772718 -0.759022 -0.738834 -0.708576 -0.680493 -0.675206 -0.673753 -0.671283 -0.654745 -0.613718 -0.577980 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0.334678 0.340080 0.343634 0.353263 0.356572 0.362405 0.367145 0.369410 0.373486 0.377447 0.387934 0.389348 0.393967 0.399873 0.400340 0.406105 0.411806 0.416454 0.424717 0.431445 0.432659 0.439273 0.444453 0.455702 0.456334 0.468144 0.474939 0.485701 0.497311 0.499467 0.506410 0.509913 0.516922 0.542183 0.546941 0.560003 0.568775 0.576006 0.584266 0.597356 0.600185 0.616423 0.621147 0.629835 0.634386 0.644206 0.657328 0.665196 0.689076 0.695472 0.704689 0.715278 0.722088 0.743181 0.753728 0.765070 0.795077 0.826959 0.839297 0.858560 0.870512 0.877676 0.889604 0.902741 0.913254 0.915652 0.926195 0.934082 0.940653 0.955352 0.970730 0.973271 0.987483 0.991676 1.009063 1.024377 1.043348 1.051994 1.055176 1.071779 1.084852 1.096480 1.107394 1.115939 1.123217 1.140928 1.147505 1.164801 1.181730 1.194197 1.198964 1.209150 1.235861 1.241975 1.274085 1.296836 1.300811 1.346471 1.360267 1.376954 1.407832 1.474878 1.500731 1.523030 1.558619 1.602657 5.915889 5.918335 5.936222 8.674097 22.309449 22.388487 22.485755 22.523206 22.547758 22.556670 22.559563 22.574425 22.591251 22.608407 22.640522 22.644622 22.663926 22.684243 22.690619 22.697581 22.709046 22.743911 22.774016 22.796625 31.544909 217.547977 137.017172 22.049066 15.957703 15.958000 15.958345 15.957369 15.955110 15.956075 15.954790 15.955516 15.955646 15.955784 15.955574 15.956217 15.956280 15.957579 15.954319 15.954679 15.954618 15.954246 15.957390 15.957045 21.398364 20.480153 20.497248 20.497540 1.695167 1.442148 1.491117 2.186292 1.633302 1.545657 1.514746 1.585964 1.617494 1.634560 1.967732 1.547125 1.661699 1.404401 1.397954 1.465599 1.506413 1.486657 1.384706 1.161625 0.984225 1.066656 1.113954 1.056764 1.230827 1.299087 1.247077 1.206907 1.361879 1.258658 1.167987 1.212021 1.193126 1.228685 1.273178 1.237887 1.169673 1.269641 1.254750 1.809850 1.182783 1.058589 1.239329 1.269573 1.239130 1.347818 1.408150 1.241366 1.204745 1.434802 1.463984 2.301622 2.287221 1.130885 1.183789 1.183722 1.241937 1.695712 1.405605 1.353260 1.398145 1.480889 2.486242 1.131451 1.204402 1.250031 1.194353 1.078578 1.459257 1.216030 1.496585 1.246119 1.262296 1.302266 1.236605 1.155220 1.162825 1.196364 1.171993 1.263024 1.371440 1.270833 1.159009 1.241132 1.257518 1.377333 1.257751 1.270316 1.355628 1.306570 1.430270 1.228308 1.423001 1.195368 1.209031 1.520486 1.289236 1.373599 1.383067 1.142869 1.216259 1.326383 1.261596 1.328234 1.546898 1.448598 1.369935 1.312093 1.385711 1.419563 1.323755 1.359746 1.631869 1.407333 1.479449 1.533253 1.746175 1.440204 1.735571 1.608643 1.515434 1.633007 1.736692 1.813053 1.657014 1.832535 1.965671 1.735675 2.160577 1.714525 1.557283 1.963352 1.874108 1.913976 1.924452 1.904391 1.901713 2.207720 2.229844 2.165169 2.253474 2.067375 2.045824 2.051580 2.067493 2.199368 2.260379 2.164555 1.933364 1.917157 2.074912 1.958697 1.886727 2.162341 1.850538 1.987065 2.142991 2.296600 2.224002 2.440776 2.952271 2.692192 2.695286 2.028528 2.062311 2.310325 2.306630 2.376072 2.723980 3.082387 2.897445 2.405798 2.409307 2.291092 2.549213 2.569667 2.500567 2.827602 2.697023 2.646314 2.814602 2.833746 2.903652 2.903459 2.904077 2.881168 2.958556 2.873344 2.981432 2.914129 3.044525 2.993031 2.971205 2.977480 3.012799 2.662831 3.003115 2.882826 2.796611 2.716089 2.804009 2.707431 2.733800 2.711125 2.753191 2.762559 2.647350 2.610763 2.703499 2.679539 2.788059 2.781253 2.930688 2.794204 2.840433 2.812898 2.767795 2.807225 2.860354 3.076882 2.959330 2.961586 3.676525 3.298242 16.521889 16.529821 16.563266 34.762104 57.409424 57.405296 57.407260 57.413130 57.409467 57.406380 57.405986 57.406409 57.406842 57.391737 57.391979 57.396814 57.395067 57.395086 57.392083 57.390459 57.397340 57.383507 57.385423 57.386082 80.072186 561.712989 1.284300351357D+03 PT5901.200S Sat Nov 4 04:39:11 2017 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 Cl 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 -0.039314 -0.090298 -0.035333 -0.466231 -0.482757 -0.457143 -0.422010 -0.380435 0.525522 0.534292 -0.287206 -0.631297 -0.448093 -0.463728 -0.401435 -0.364712 -0.230432 -0.230223 -0.272785 -0.260348 -0.251300 -0.250967 0.221709 0.194912 0.244249 0.190645 0.248176 0.204868 0.208941 0.198798 0.206800 0.189668 0.230678 0.216772 0.274038 0.263876 0.235970 0.235612 0.236938 0.228970 0.227097 0.226994 0.229271 0.227361 0.232524 0.231367 0.00000 -9.91905 -9.91653 -9.91614 -9.91586 -9.90759 -9.90727 -9.90706 -9.90658 -9.90629 -9.90578 -9.90556 -9.90526 -9.90472 -9.90437 -9.90302 -9.89362 -9.89109 -9.15428 -6.97976 -6.96661 -6.96640 -0.84833 -0.78836 -0.77272 -0.75902 -0.73883 -0.70858 -0.68049 -0.67521 -0.67375 -0.67128 -0.65475 -0.61372 -0.57798 -0.56086 -0.55233 -0.54222 -0.53867 -0.53431 -0.50919 -0.49544 -0.46457 -0.45701 -0.44547 -0.43403 -0.42090 -0.41049 -0.40555 -0.39992 -0.39640 -0.39504 -0.38812 -0.37938 -0.37434 -0.37289 -0.36998 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74382 1.22405 0.97384 1.01254 1.07839 0.93023 1.78694 1.79856 1.80203 0.22909 0.22823 0.22799 0.71608 0.86369 0.90725 0.68296 0.90117 0.98324 1.15934 0.83096 0.82327 0.74855 0.90173 0.90378 1.21923 0.05569 0.02598 0.41422 1.17434 0.81401 0.72175 0.58835 0.84467 0.86478 0.90255 -0.01474 0.01890 0.11920 1.17428 0.81416 0.72037 0.64579 0.89281 0.86473 0.90389 0.13776 0.11898 0.18462 1.17434 0.81410 0.72758 0.68183 0.81482 0.91563 0.89836 0.05249 0.18835 0.20373 1.17428 0.81386 0.71214 0.74737 0.86385 0.86111 0.91403 0.08242 0.05375 0.21287 1.17428 0.81419 0.72234 0.63465 0.85182 0.89938 0.91021 0.05756 0.15942 0.18581 1.17435 0.81420 0.73228 0.63021 0.91902 0.79059 0.91571 0.14036 0.05362 0.20886 1.17442 0.81388 0.75237 0.43283 0.79140 0.89295 0.88919 0.10335 -0.13965 -0.21306 1.17442 0.81385 0.75400 0.41789 0.85508 0.80943 0.90593 -0.05222 0.08249 -0.27502 1.17434 0.81422 0.73612 0.60648 0.82817 0.91647 0.88964 0.05500 0.15783 0.10798 1.17454 0.81400 0.74076 0.76678 0.72362 0.91169 0.92730 0.11443 0.25131 0.16206 1.17439 0.81402 0.75177 0.55741 0.79277 0.91697 0.90343 0.21946 0.08195 0.21996 1.17439 0.81403 0.75154 0.55443 0.87185 0.81997 0.92157 0.13247 0.18953 0.22484 1.17436 0.81400 0.74914 0.55720 0.80468 0.92022 0.89511 0.24876 0.06874 0.18204 1.17437 0.81399 0.75097 0.55532 0.87283 0.83007 0.91418 0.13488 0.19733 0.13232 1.17442 0.81413 0.75511 0.52720 0.78797 0.91727 0.89801 0.22455 0.04544 0.08322 1.17442 0.81414 0.75490 0.52495 0.86884 0.81941 0.91531 0.11413 0.20809 0.03485 1.17441 0.81411 0.75349 0.53753 0.78714 0.91409 0.90366 0.20503 0.02611 0.14228 1.17442 0.81411 0.75451 0.53200 0.86431 0.81192 0.92735 0.07818 0.14352 0.14253 1.17442 0.81416 0.75448 0.54071 0.78756 0.93189 0.88418 0.19696 0.14295 0.01989 1.17442 0.81417 0.75437 0.53865 0.87980 0.81988 0.90359 0.17171 0.18808 0.00142 0.51664 0.26242 0.51260 0.30344 0.51451 0.23908 0.51033 0.31242 0.51755 0.23229 0.51464 0.28316 0.51227 0.28037 0.51330 0.29057 0.51838 0.27223 0.51086 0.30503 0.51406 0.25816 0.51147 0.27154 0.51059 0.21931 0.51258 0.22465 0.51648 0.25345 0.51700 0.25390 0.51778 0.24346 0.51725 0.24601 0.51618 0.25958 0.51632 0.25964 0.51647 0.25790 0.51624 0.26065 0.51587 0.25522 0.51593 0.25646 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 Cl 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 -0.090124 -0.082752 -0.033806 -0.457384 -0.471230 -0.435688 -0.409653 -0.379207 0.502319 0.514135 -0.286236 -0.586506 -0.432143 -0.454616 -0.414253 -0.376258 -0.227310 -0.229030 -0.257856 -0.242856 -0.247201 -0.246089 0.220941 0.183956 0.246418 0.177247 0.250165 0.202205 0.207359 0.196122 0.209394 0.184111 0.227785 0.216988 0.270098 0.262770 0.230068 0.229094 0.238756 0.236733 0.224236 0.224034 0.225628 0.223109 0.228912 0.227616 0.00000 -1.05079813e+00 -5.39922127e-01 -2.65697743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6709 -1.3723 -0.6753 3.0778 -165.2251 -132.5711 -130.3841 -5.6476 -1.5158 1.7167 -22.4983 10.1557 12.3427 -5.6476 -1.5158 1.7167 -398.1590 28.1662 -18.8118 -75.0972 -82.5480 -27.7886 -75.0263 0.3802 -9.6241 2.4066 -10608.3556 -3322.3445 -766.0598 -300.9178 -381.6012 -278.6574 24.7439 -172.9482 2.7386 -2025.2131 -1593.5231 -691.9917 -66.3500 -13.7873 -54.2541 0 -1290.0983713 5.138E-9 1.211E-5 -16.7269611,7.5504799,9.1764812,-4.1988676,-1.1269586,1.2763208 C01 [X(C20H24Cl1N1)] -1.0507981 -0.5399221 -0.2656977 @ -0.000031169 -0.000014134 0.000010890 -0.000002237 -0.000006434 -0.000027511 -0.000009817 0.000012847 -0.000019470 -0.000026460 -0.000001991 0.000002647 0.000039054 -0.000003838 0.000045233 0.000022235 -0.000032296 0.000025299 0.000016333 -0.000010333 0.000008607 0.000004033 0.000050870 0.000016851 0.000006525 0.000009723 -0.000016096 0.000014925 0.000000511 -0.000021770 -0.000019140 -0.000002167 -0.000015484 0.000033357 -0.000000377 0.000017150 -0.000004004 0.000017156 0.000012443 -0.000004209 0.000008284 0.000003567 -0.000010325 -0.000007335 0.000005250 -0.000008557 -0.000006994 0.000006048 -0.000003352 -0.000002902 0.000000749 -0.000002677 -0.000007228 -0.000003151 -0.000003366 -0.000001315 0.000008383 0.000010757 0.000001969 0.000003302 0.000001582 0.000002982 0.000009598 -0.000000908 -0.000005001 -0.000009289 -0.000002344 -0.000015537 -0.000000528 0.000007287 0.000007059 -0.000004155 -0.000001706 0.000001476 -0.000002913 -0.000009050 -0.000001853 -0.000028038 0.000000286 0.000005563 0.000003392 -0.000008602 -0.000000827 -0.000000077 -0.000003178 0.000003101 -0.000004196 0.000004675 0.000009049 -0.000011421 0.000002479 0.000002493 -0.000007813 -0.000000780 -0.000000170 -0.000018964 -0.000017369 0.000000490 0.000002631 -0.000001845 -0.000002376 0.000002800 -0.000001615 0.000007629 -0.000003319 0.000001092 -0.000001169 -0.000009219 0.000001166 -0.000000202 0.000001987 0.000003597 0.000000597 -0.000004058 0.000007178 0.000004933 0.000003896 -0.000002040 -0.000007203 0.000003316 -0.000001489 0.000002087 0.000007630 0.000002204 0.000000337 -0.000004792 0.000000228 -0.000005275 0.000007365 0.000002072 -0.000007359 -0.000001720 -0.000004749 -0.000001496 0.000009960 -0.000000077 -0.000003344 -0.000005007 289.6736999999998 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000201276 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6736999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9486.inp" -scrdir="/scratch/" chk=000201276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201276 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000057 0.029621 0.009540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.741038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.9716543431 276 636 276 84 84 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 46 46 46 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 0 289.6736999999998 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146721 0.000000 6.516715 2.499756 0.000000 7.039779 2.924249 1.549747 0.000000 5.242153 1.481329 1.548634 2.525885 0.000000 7.731648 3.882043 1.565041 2.580344 2.565772 0.000000 6.202784 2.483669 2.550717 1.544873 2.927371 3.948776 0.000000 4.865761 1.482517 2.958578 2.542377 2.460345 4.400111 1.540646 0.000000 7.750643 4.441680 2.604051 3.968993 3.067648 1.537941 5.153844 5.345426 0.000000 9.028358 5.064530 2.565783 3.006772 3.934240 1.539602 4.462360 5.330787 2.530705 0.000000 2.822596 1.479858 3.844392 4.366485 2.497276 5.053598 3.820676 2.479967 5.321065 6.373680 0.000000 1.900573 2.444196 4.772429 5.260583 3.680766 6.102867 4.428627 3.245501 6.292571 7.294093 1.535031 0.000000 8.625112 5.534611 3.838172 5.068804 4.086808 2.548914 6.337355 6.430499 1.418678 3.334313 6.245872 7.339574 0.000000 10.052605 5.974136 3.570092 3.511226 4.862974 2.566224 5.014148 5.977238 3.652043 1.417473 7.300615 8.331712 4.085337 0.000000 7.304134 4.476095 3.066507 4.571189 3.377780 2.597753 5.478709 5.596657 1.419599 3.411952 5.214876 5.887706 2.433764 4.730164 0.000000 9.416761 5.637647 3.247706 3.764162 4.682632 2.579520 4.989231 5.982367 3.098817 1.419161 6.955609 7.631972 4.031510 2.435902 3.445696 0.000000 9.057985 6.458637 5.015874 6.362292 5.089486 3.861112 7.541888 7.523647 2.467066 4.571932 6.966447 7.949056 1.412175 5.367735 2.819942 5.005022 0.000000 11.277924 7.180885 4.769056 4.543338 6.165625 3.873659 5.932397 7.080194 4.833844 2.464968 8.562571 9.500003 5.223038 1.413896 5.764792 2.820968 6.382394 0.000000 7.805803 5.574588 4.450278 5.971604 4.536790 3.892041 6.833647 6.821965 2.464557 4.627910 6.055460 6.626937 2.813724 5.874005 1.413041 4.544027 2.440293 6.833533 0.000000 10.709578 6.898216 4.527547 4.736659 6.020010 3.879044 5.905745 7.079476 4.427699 2.461844 8.265457 8.886790 5.180232 2.815936 4.763072 1.411806 6.079896 2.441618 5.726946 0.000000 8.681642 6.481903 5.269859 6.750080 5.283636 4.393587 7.762437 7.700836 2.856926 5.111343 6.887160 7.633621 2.448404 6.149189 2.452169 5.225417 1.414056 7.109152 1.413508 6.325141 0.000000 11.581241 7.588838 5.165122 5.073858 6.662549 4.392597 6.333251 7.575907 5.154420 2.853156 8.995724 9.752925 5.694917 2.449123 5.784038 2.451851 6.700685 1.413136 6.776327 1.414940 7.191862 0.000000 6.447861 2.722904 1.109258 2.161657 2.160597 2.198325 2.782875 3.314241 2.867382 2.846870 4.036200 4.631327 4.258644 4.056385 2.834563 3.014003 5.268549 5.068576 4.197311 4.273243 5.249838 5.161662 0.000000 7.403933 3.354080 2.179937 1.111575 2.806055 2.783991 2.182952 2.833924 4.225739 3.287942 4.647676 5.756083 5.080873 3.433470 5.087756 4.344199 6.439147 4.549128 6.443928 5.267332 7.030771 5.359975 3.079828 0.000000 7.994766 3.921298 2.193784 1.104589 3.493707 2.832531 2.187913 3.501745 4.273407 2.649636 5.391109 6.162341 5.371947 2.995357 4.872156 3.207814 6.677693 3.765462 6.280967 3.931098 7.070400 4.177659 2.499140 1.779254 0.000000 5.656271 2.162043 2.179873 2.798446 1.123369 2.768243 3.341948 2.756638 3.360435 4.180136 2.884761 4.306257 4.060501 4.845694 4.012234 5.189901 5.134475 6.217753 5.094961 6.486509 5.584325 6.931485 3.084037 2.614497 3.812871 0.000000 5.095111 2.108206 2.189422 3.491467 1.103444 2.804220 3.928708 3.401082 2.704110 4.250152 2.645519 3.700701 3.651782 5.329871 2.718026 4.859142 4.410543 6.635272 3.670626 6.259070 4.424615 7.035364 2.496394 3.817419 4.346722 1.793359 0.000000 7.964289 4.130077 2.159158 2.788746 2.762290 1.110548 4.191654 4.497483 2.144619 2.142500 5.201729 6.441985 2.620636 2.585465 3.428507 3.450872 4.018294 3.997415 4.586355 4.603094 4.828413 4.826946 3.083075 2.532559 3.172475 2.494926 3.126426 0.000000 6.170702 2.764636 2.840345 2.181688 3.355854 4.292789 1.107197 2.167017 5.355709 4.667859 4.064294 4.321081 6.662398 5.394491 5.422713 4.877931 7.778848 6.188489 6.743902 5.736903 7.819955 6.343681 2.618256 3.096250 2.500333 4.043229 4.178077 4.780356 0.000000 6.885939 3.437101 3.512708 2.190328 3.919655 4.760632 1.106985 2.177156 6.084563 5.088216 4.640785 5.209804 7.203746 5.384843 6.512506 5.649655 8.468330 6.163439 7.886672 6.391024 8.774461 6.629870 3.805291 2.494859 2.544202 4.141827 4.966522 4.868068 1.787124 0.000000 4.428192 2.118210 3.953632 3.502839 3.407723 5.449093 2.184512 1.105612 6.332012 6.332209 2.636562 2.935139 7.452758 6.997004 6.437355 6.867746 8.487774 8.035671 7.608568 7.917917 8.562840 8.456289 4.119202 3.848504 4.344310 3.759452 4.214927 5.597389 2.474596 2.532121 0.000000 5.262428 2.152094 3.391788 2.840134 2.757306 4.603499 2.185061 1.121866 5.609018 5.591827 2.843933 3.898088 6.512135 6.037083 6.083134 6.458843 7.653932 7.193925 7.290718 7.547393 8.004594 7.879699 4.027069 2.675350 3.848570 2.577344 3.744112 4.423500 3.092392 2.481462 1.792359 0.000000 3.026245 2.125804 4.006310 4.836503 2.530105 4.950455 4.595431 3.374136 4.919047 6.383295 1.104612 2.164112 5.689408 7.366835 4.757820 6.984397 6.246212 8.683062 5.407363 8.356576 6.124537 9.125893 4.227867 5.064137 5.855024 2.838375 2.246897 5.076869 4.849278 5.492938 3.702052 3.620545 0.000000 2.929652 2.168618 4.492856 4.756235 3.124450 5.659456 4.120401 2.606611 6.052247 6.987766 1.113591 2.180989 6.861623 7.759555 6.126010 7.711325 7.636479 9.041887 6.980087 8.996189 7.695734 9.603169 4.863825 4.821341 5.828450 3.148612 3.443082 5.613360 4.560002 4.738885 2.629141 2.577590 1.783577 0.000000 2.442934 2.770573 4.707269 5.413960 3.780862 5.966665 4.727213 3.804780 5.977635 7.097020 2.195528 1.098803 7.076975 8.259099 5.346851 7.258778 7.572335 9.380961 5.980941 8.507124 7.087174 9.495575 4.348249 6.055254 6.215417 4.601867 3.580448 6.469185 4.423399 5.622194 3.630551 4.602436 2.482136 3.103874 0.000000 2.434605 2.720289 5.030519 5.222147 4.147773 6.492040 4.117293 3.028736 6.889746 7.546110 2.205656 1.100061 8.023030 8.514019 6.540004 7.843688 8.744247 9.602630 7.402224 9.007406 8.470360 9.829242 4.848355 5.759554 6.054759 4.773936 4.401577 6.841916 3.921477 4.739420 2.383234 3.769668 3.101077 2.583444 1.808098 0.000000 9.167086 5.900918 4.133723 5.113868 4.419624 2.727471 6.479009 6.610708 2.175528 3.377477 6.655475 7.882314 1.097492 3.747903 3.429131 4.340443 2.174870 4.899324 3.911202 5.366692 3.440085 5.609117 4.761488 4.902627 5.391330 4.139958 4.197449 2.379226 6.951656 7.228267 7.682106 6.526293 6.160445 7.129038 7.748253 8.514295 0.000000 10.005690 5.949191 3.747908 3.563698 4.803810 2.758214 5.065659 5.869008 3.902187 2.176492 7.197055 8.369635 4.131634 1.097423 5.156928 3.431602 5.475414 2.176554 6.286555 3.913351 6.427360 3.440639 4.480568 3.142864 3.278340 4.535153 5.343732 2.312979 5.650708 5.355714 6.923470 5.724941 7.250109 7.515732 8.423360 8.571523 3.552983 0.000000 6.804784 3.988634 2.768027 4.210436 3.177739 2.825241 4.898353 5.084555 2.186142 3.536935 4.809933 5.269764 3.434561 4.940312 1.096576 3.348509 3.916296 5.908467 2.167916 4.653702 3.437325 5.795938 2.175400 4.929083 4.485355 4.055598 2.641019 3.803995 4.660358 5.957067 5.820858 5.743885 4.524872 5.804285 4.646330 5.822045 4.344823 5.460621 0.000000 8.851384 5.350489 3.199566 4.016367 4.487986 2.787214 5.043458 5.898832 2.926462 2.181669 6.576800 7.099428 4.029303 3.432856 2.806233 1.095940 4.813924 3.916691 3.844428 2.170960 4.742112 3.439735 2.655029 4.759298 3.637572 5.182127 4.484604 3.834111 4.764107 5.843173 6.710413 6.512454 6.554811 7.443745 6.596710 7.363920 4.594005 4.342391 2.517735 0.000000 9.872313 7.374139 5.960216 7.232367 5.981469 4.724973 8.457772 8.405136 3.455191 5.361517 7.814568 8.861724 2.176550 5.961405 3.915903 5.868038 1.095989 6.918963 3.436103 6.839185 2.180188 7.320284 6.299176 7.191595 7.544112 5.880478 5.329345 4.699393 8.765070 9.343187 9.388786 8.436136 7.045268 8.403680 8.531714 9.685177 2.500321 5.958654 5.012267 5.779113 0.000000 12.098429 7.968363 5.633977 5.237030 6.964420 4.743688 6.593209 7.742984 5.740686 3.453675 9.339815 10.340317 5.982390 2.178149 6.766179 3.916990 7.144492 1.096048 7.813942 3.437400 7.986863 2.179385 6.034488 5.065523 4.469367 6.887648 7.495962 4.669049 6.944156 6.680352 8.694370 7.738937 9.484161 9.727875 10.294102 10.410769 5.498030 2.502332 6.955552 5.012696 7.569319 0.000000 7.736107 5.952997 5.099124 6.613832 5.129079 4.771100 7.308882 7.261543 3.452811 5.448049 6.319780 6.649035 3.909823 6.759836 2.175580 5.159099 3.435566 7.649719 1.096125 6.275495 2.178613 7.445392 4.651330 7.200291 6.912347 5.819147 4.213544 5.549604 7.076665 8.388965 7.934529 7.842811 5.676329 7.316583 5.863360 7.430775 5.007308 7.246711 2.487239 4.297511 4.345224 8.669410 0.000000 11.145124 7.514358 5.270439 5.536772 6.736961 4.753497 6.554260 7.745599 5.125881 3.451048 8.854184 9.323366 5.916344 3.912048 5.198792 2.175223 6.658515 3.436248 6.027492 1.096136 6.711754 2.179582 4.818990 6.184176 4.719533 7.318366 6.898885 5.575953 6.219777 7.054449 8.503899 8.320150 8.950214 9.655785 8.843776 9.420406 6.226785 5.009468 4.981327 2.494041 7.438892 4.345622 6.411894 0.000000 9.249186 7.408294 6.336308 7.830974 6.272044 5.489164 8.803472 8.683830 3.952621 6.166325 7.686531 8.351545 3.443144 7.178892 3.445978 6.199047 2.183008 8.080959 2.182456 7.222819 1.095696 8.106178 6.269265 8.116048 8.154058 6.568037 5.348348 5.901098 8.827589 9.830774 9.507031 8.994595 6.850812 8.497431 7.752516 9.239646 4.346608 7.460035 4.340510 5.670913 2.516524 8.941927 2.514113 7.522238 0.000000 12.596346 8.613603 6.223182 6.041368 7.734685 5.488358 7.225692 8.536204 6.215460 3.948921 10.036751 10.749584 6.703327 3.443924 6.793315 3.445371 7.643628 2.181923 7.722564 2.183362 8.115410 1.095768 6.171874 6.320791 5.079204 8.007561 8.117594 5.900367 7.188268 7.432504 9.376531 8.847191 10.195557 10.640783 10.477693 10.779150 6.594213 4.347202 6.782977 4.343830 8.211827 2.515145 8.344534 2.514395 8.980221 0.000000 C20H24ClN 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 0 289.6736999999998 AuxInfo=1/0/N:21,22,17,19,18,20,7,13,15,14,16,4,12,8,11,5,9,10,3,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:46ClNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2s7;s6;s6;s2;s1s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3492778 0.1358565 0.1070277 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= 84788 LenC2= 14817 LenP2D= 46432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.47D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 263 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1289.76659370843 -1289.87271422573 -0.106120517302 -1290.07685611151 -0.204141885785 -1290.08696132276 -0.010105211248 -1290.09781590658 -0.010854583814 -1290.09816108432 -0.000345177747 -1290.09819723966 -0.000036155340 -1290.09821270853 -0.000015468871 -1290.09835098950 -0.000138280965 -1290.09835762354 -0.000006634045 -1290.09835702343 0.000000600117 -1290.09835777865 -0.000000755225 -1290.09835780166 -0.000000023007 -1290.09835780267 -0.000000001007 -1290.09835780280 -0.000000000131 -1290.09835780279 0.000000000003 -1290.09835780 16 1.284300483873e+03 -6.689512614615e+03 2.280142118597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.28D+02 6.96D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 6.58D+01 1.43D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.27D-01 5.42D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 5.52D-05 6.34D-04. 75 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.59D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.51D-12 6.93D-08. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.32D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.126 27.631 231.864 6.400 5.670 187.932 379.879 57.289 384.461 27.766 23.086 400.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7827.100S Sat Nov 4 05:12:01 2017 -100.67564 -13.99510 -9.94667 -9.92936 -9.92140 -9.91905 -9.91653 -9.91614 -9.91585 -9.90759 -9.90727 -9.90706 -9.90657 -9.90629 -9.90578 -9.90556 -9.90526 -9.90471 -9.90436 -9.90301 -9.89363 -9.89110 -9.15429 -6.97976 -6.96661 -6.96640 -0.84833 -0.78836 -0.77272 -0.75902 -0.73883 -0.70858 -0.68049 -0.67520 -0.67375 -0.67128 -0.65475 -0.61372 -0.57798 -0.56086 -0.55233 -0.54222 -0.53867 -0.53431 -0.50919 -0.49544 -0.46457 -0.45701 -0.44547 -0.43404 -0.42090 -0.41048 -0.40555 -0.39992 -0.39640 -0.39504 -0.38812 -0.37938 -0.37433 -0.37289 -0.36998 -0.36300 -0.35064 -0.34721 -0.34036 -0.33532 -0.32386 -0.31818 -0.31433 -0.31136 -0.30710 -0.29977 -0.29404 -0.29262 -0.28171 -0.27635 -0.26965 -0.24372 -0.24227 -0.22793 -0.22645 -0.22438 -0.21254 -0.17023 -0.04582 -0.04220 -0.03570 -0.02886 -0.01757 0.07701 0.07872 0.08554 0.08805 0.08951 0.09085 0.09284 0.10177 0.10306 0.11303 0.12283 0.12693 0.13091 0.13143 0.13434 0.13611 0.13867 0.14021 0.14349 0.15295 0.15787 0.15982 0.16405 0.16822 0.17587 0.17902 0.18679 0.19128 0.19657 0.19721 0.20608 0.21006 0.21056 0.21636 0.21663 0.22602 0.22941 0.23116 0.24343 0.24761 0.25777 0.26267 0.26928 0.27158 0.27618 0.28085 0.28631 0.29324 0.29995 0.30312 0.30880 0.31567 0.31925 0.32389 0.33414 0.33468 0.34009 0.34364 0.35326 0.35657 0.36240 0.36716 0.36942 0.37348 0.37744 0.38794 0.38939 0.39400 0.39988 0.40035 0.40615 0.41186 0.41647 0.42476 0.43144 0.43267 0.43928 0.44446 0.45572 0.45632 0.46815 0.47495 0.48570 0.49730 0.49946 0.50641 0.50992 0.51693 0.54220 0.54696 0.55999 0.56878 0.57601 0.58426 0.59736 0.60019 0.61643 0.62116 0.62982 0.63439 0.64422 0.65729 0.66521 0.68908 0.69549 0.70469 0.71529 0.72208 0.74317 0.75369 0.76507 0.79507 0.82696 0.83930 0.85855 0.87051 0.87766 0.88962 0.90276 0.91327 0.91566 0.92620 0.93409 0.94066 0.95535 0.97073 0.97327 0.98748 0.99168 1.00906 1.02437 1.04334 1.05199 1.05517 1.07179 1.08485 1.09650 1.10739 1.11593 1.12321 1.14093 1.14750 1.16480 1.18173 1.19420 1.19897 1.20915 1.23587 1.24196 1.27410 1.29683 1.30081 1.34648 1.36028 1.37694 1.40783 1.47486 1.50073 1.52304 1.55861 1.60266 5.91593 5.91834 5.93620 8.67409 22.30945 22.38849 22.48576 22.52321 22.54776 22.55667 22.55957 22.57443 22.59125 22.60841 22.64052 22.64463 22.66393 22.68425 22.69062 22.69758 22.70905 22.74391 22.77402 22.79663 31.54490 217.54798 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 Cl 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 -0.090138 -0.082655 -0.034259 -0.457155 -0.470991 -0.435970 -0.409819 -0.379203 0.502326 0.514544 -0.286281 -0.586474 -0.432111 -0.454652 -0.414209 -0.376435 -0.227321 -0.229064 -0.257841 -0.242894 -0.247202 -0.246071 0.221059 0.183938 0.246409 0.177154 0.250149 0.202292 0.207407 0.196141 0.209401 0.184111 0.227804 0.216985 0.270105 0.262763 0.229993 0.229082 0.238768 0.236778 0.224244 0.224036 0.225618 0.223120 0.228917 0.227600 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 Cl N C C C C C C C C C C C C C C C C C C C C -0.090138 -0.082655 0.186800 -0.026807 -0.043687 -0.233678 -0.006270 0.014309 0.502326 0.514544 0.158507 -0.053605 -0.202118 -0.225570 -0.175442 -0.139657 -0.003077 -0.005028 -0.032223 -0.019774 -0.018285 -0.018471 0.00000 -1.09587216e+00 -4.65911383e-01 -2.19607480e-01 2.54125570e+02 2.76307005e+01 2.31863671e+02 6.40023416e+00 5.66980233e+00 1.87931822e+02 -6.4414 -4.0138 0.0009 0.0010 0.0013 8.1736 17.4783 30.8289 31.7160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4478 30.8069 31.6389 39.3747 54.3252 67.5818 76.6513 81.1496 104.5758 160.2042 177.1365 205.3809 209.6978 238.3721 249.3978 262.2995 284.8406 298.9526 349.6465 396.6797 401.9719 405.7169 427.4223 448.2627 469.8887 482.1357 525.4631 594.8434 601.8383 616.4660 619.5666 637.0276 657.0880 702.6451 709.6872 750.5974 760.9132 768.3726 785.8203 819.7919 837.5265 848.5764 856.3540 858.1361 868.5043 908.1841 918.0296 927.4736 949.8019 969.0513 972.1877 980.6438 990.2950 991.2106 992.5059 996.0519 1004.7371 1025.2476 1027.4021 1036.5585 1059.6142 1064.0369 1078.0786 1084.6981 1100.4690 1108.5269 1122.9413 1144.6176 1162.1604 1171.0411 1172.2668 1183.4202 1187.8201 1189.4832 1193.8732 1200.7310 1216.5282 1242.0641 1254.7550 1258.7944 1269.2585 1288.7654 1295.7786 1308.2067 1317.5295 1329.9866 1336.1973 1340.6139 1343.7965 1351.6647 1363.1551 1380.3216 1383.0848 1384.8079 1439.5047 1441.1092 1451.2577 1456.5081 1461.2590 1465.5124 1474.3689 1479.3763 1479.9808 1482.9531 1591.1363 1591.6250 1608.1385 1613.3542 2820.5298 2838.2913 2926.6662 2955.5286 2961.6310 2986.7353 2990.1772 3031.2119 3044.8255 3047.0751 3052.6140 3054.9722 3064.8074 3112.1584 3113.7660 3117.5095 3121.7588 3132.4106 3134.2402 3142.6588 3144.2812 3152.9454 3161.6873 3162.0587 6.3787 6.7271 3.9063 3.7338 4.0459 3.6208 3.9777 3.7519 2.6095 3.8964 3.3856 4.8297 2.8656 4.2240 4.0877 4.8260 3.1914 2.8274 2.5586 2.6949 2.8050 2.8505 2.0963 3.3088 4.1531 3.3031 3.0177 3.8950 3.4665 6.1254 5.4818 4.3020 5.5719 1.7044 1.6747 2.3259 2.0497 1.4590 1.7651 2.6913 3.3967 1.2547 1.3041 1.4437 2.5070 2.0599 1.5341 1.5342 2.3715 1.6487 1.4131 1.3972 5.6768 3.6386 1.5548 1.3115 1.4409 2.5267 2.2486 2.3138 2.1082 3.6775 1.6449 1.8632 1.7704 1.9392 2.5260 1.2820 1.9235 1.0703 1.0626 1.5026 1.6147 1.3759 1.1887 2.1474 1.5320 1.2605 1.4211 1.3828 1.2917 1.3992 1.3245 1.4307 1.3029 1.3463 1.2729 1.3894 1.3676 1.3664 1.4647 5.9063 3.8963 1.7104 2.2042 2.1064 1.0940 1.0896 1.0861 1.0888 1.0924 2.0993 1.1254 2.2311 5.9959 5.9311 6.0893 6.0995 1.0708 1.0705 1.0689 1.0668 1.0820 1.0611 1.0822 1.0871 1.0940 1.0939 1.0930 1.0970 1.0574 1.0871 1.0871 1.0860 1.0857 1.0906 1.0910 1.0957 1.0958 1.1119 1.1014 1.1014 0.0011 0.0038 0.0023 0.0034 0.0070 0.0097 0.0138 0.0146 0.0168 0.0589 0.0626 0.1200 0.0742 0.1414 0.1498 0.1956 0.1526 0.1489 0.1843 0.2498 0.2670 0.2765 0.2256 0.3917 0.5403 0.4524 0.4909 0.8120 0.7398 1.3715 1.2398 1.0286 1.4174 0.4958 0.4970 0.7721 0.6992 0.5075 0.6422 1.0656 1.4038 0.5323 0.5635 0.6264 1.1142 1.0010 0.7618 0.7776 1.2605 0.9122 0.7869 0.7917 3.2801 2.1063 0.9024 0.7666 0.8570 1.5648 1.3984 1.4648 1.3946 2.4531 1.1264 1.2916 1.2632 1.4040 1.8767 0.9896 1.5306 0.8648 0.8603 1.2398 1.3423 1.1470 0.9983 1.8241 1.3359 1.1457 1.3182 1.2910 1.2260 1.3693 1.3103 1.4427 1.3326 1.4031 1.3390 1.4712 1.4551 1.4708 1.6036 6.6302 4.3913 1.9325 2.6911 2.5774 1.3576 1.3618 1.3664 1.3778 1.3991 2.7070 1.4523 2.8908 8.9437 8.8525 9.2782 9.3541 5.0190 5.0812 5.3944 5.4902 5.5915 5.5769 5.7007 5.8850 5.9758 5.9842 6.0006 6.0319 5.8521 6.2036 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