Gaussian 09 GINC-KIMIK2022 CBGUSER 000240786 EM64L-G09RevD.01 22-Jan-2018 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 330.23559999999975 0 1 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25963.inp" -scrdir="/scratch/" chk=000240786.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 000240786 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 22 22 22 24 24 24 25 26 18 20 18 19 25 20 21 50 23 25 21 26 23 26 9 10 27 28 12 29 30 16 31 32 13 14 33 34 18 35 36 15 37 38 17 39 40 20 41 42 22 43 44 24 45 46 21 23 47 48 49 51 52 53 54 55 1.2123 1.2028 1.4364 1.429 1.4456 1.4397 1.398 1.0422 1.4221 1.3239 1.368 1.3675 1.3597 1.36 1.5339 1.5345 1.1088 1.1071 1.5365 1.1086 1.111 1.5342 1.1076 1.1074 1.534 1.5337 1.1083 1.1078 1.5098 1.1132 1.1116 1.5324 1.109 1.1114 1.5352 1.107 1.1076 1.5178 1.1097 1.1136 1.5263 1.1072 1.1176 1.526 1.1078 1.108 1.4283 1.449 1.0961 1.0961 1.0962 1.105 1.0953 1.0955 1.0855 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 18 18 19 20 20 21 23 21 23 9 9 9 10 10 27 8 8 8 12 12 29 8 8 8 16 16 31 13 13 13 14 14 33 9 9 9 18 18 35 11 11 11 15 15 37 11 11 11 17 17 39 13 13 13 20 20 41 10 10 10 22 22 43 14 14 14 24 24 45 1 1 3 3 3 21 2 2 4 4 4 6 16 16 16 47 47 48 5 5 7 17 17 17 51 51 52 3 3 5 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 19 25 25 21 50 50 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 14 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 20 41 42 41 42 42 22 43 44 43 44 44 24 45 46 45 46 46 3 12 12 21 23 23 4 15 15 6 19 19 47 48 49 48 49 49 7 19 19 51 52 53 52 53 53 5 54 54 7 55 55 129.4658 125.5606 104.9625 126.3939 117.3935 116.0652 106.432 119.8695 114.5565 111.0159 109.8412 110.2903 109.8555 109.7586 105.9552 112.3381 109.9703 109.7367 108.7962 109.7929 106.0055 111.5983 110.0571 109.9976 109.5363 109.7486 105.7348 111.2749 110.0736 110.0295 109.9026 110.0123 105.3854 111.6246 109.1971 109.2093 109.0871 111.4006 106.1541 112.1735 109.8214 109.9275 108.7788 110.4584 105.4552 111.3299 110.0376 110.0629 109.7645 109.7762 105.7177 113.509 110.3261 109.9254 109.7978 107.5929 105.3349 111.6722 110.0945 109.9808 109.7654 109.3909 105.7646 111.6453 109.894 109.9075 109.8047 109.7446 105.6716 120.2128 124.4783 115.2913 137.1265 105.9374 116.9218 123.1795 124.5991 112.2135 118.8507 122.6385 118.4859 111.7073 111.7301 111.1805 107.3644 107.3326 107.281 126.7848 109.4011 123.8131 111.4663 111.2914 111.7107 107.4579 107.2208 107.4607 113.2666 121.5945 125.1382 126.3317 116.178 117.4898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 19 19 25 25 18 18 25 25 18 18 19 19 21 21 50 50 20 20 50 50 25 25 23 23 26 26 21 21 26 26 23 23 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 9 9 35 35 36 36 11 11 11 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 13 13 41 41 42 42 10 10 10 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 3 3 23 23 3 3 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 23 23 25 25 21 21 26 26 23 23 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 21 21 21 21 23 23 23 23 1 12 1 12 21 23 21 23 5 54 5 54 2 15 2 15 6 19 6 19 7 19 3 54 4 19 7 55 5 19 6 55 12 29 30 12 29 30 12 29 30 16 31 32 16 31 32 16 31 32 18 35 36 18 35 36 18 35 36 22 43 44 22 43 44 22 43 44 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 1 3 1 3 1 3 20 41 42 20 41 42 20 41 42 24 45 46 24 45 46 24 45 46 2 4 2 4 2 4 47 48 49 47 48 49 47 48 49 51 52 53 51 52 53 51 52 53 4 6 4 6 5 7 5 7 -6.2245 175.2364 172.3723 -6.1668 -2.6334 178.8588 178.5481 0.0404 -178.7805 0.9313 0.0982 179.8101 12.0313 -168.9456 -163.3604 15.6628 20.9366 -160.9092 -163.6181 14.5361 -179.4285 0.2152 -0.1942 -179.8941 179.9615 1.73 -0.9753 179.3008 179.7331 0.1376 0.0023 179.7229 175.4265 54.0979 -62.137 -62.8755 175.7959 59.561 53.5462 -67.7823 175.9828 -176.3591 -54.5279 61.5813 61.9513 -176.2176 -60.1083 -54.1692 67.662 -176.2288 78.1885 -161.1142 -45.4379 -159.8131 -39.1158 76.5604 -44.2162 76.4811 -167.8427 177.468 55.2691 -60.8885 55.3366 -66.8622 176.9802 -60.3291 177.4721 61.3145 -178.9541 -57.8619 57.7315 58.957 -179.9508 -64.3574 -56.7565 64.3357 179.9292 -177.4418 60.632 -55.4833 -55.2539 -177.1801 66.7046 60.3506 -61.5755 -177.6909 13.9121 -167.6195 -106.8495 71.619 136.29 -45.2415 -59.7561 176.5315 60.7934 178.5533 54.841 -60.8972 63.2595 -60.4528 -176.191 -179.5592 58.3501 -57.5354 -57.4748 -179.5655 64.5489 58.3163 -63.7744 -179.6599 118.7947 -60.2121 -117.2054 63.7878 -3.0628 177.9304 59.7466 -60.5491 179.6239 -177.8657 61.8386 -57.9885 -62.2371 177.4671 57.6401 -57.4766 -177.4255 62.456 64.6655 -55.2835 -175.4019 -179.5941 60.457 -59.6615 1.8919 -179.9475 -179.7174 -1.5568 -0.1557 179.5008 -179.0171 0.6394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19307 LenP2D= 57922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.23D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00273 0.00291 0.00309 0.00316 0.00326 0.00331 0.00337 0.00403 0.00414 0.00466 0.00485 0.00828 0.01181 0.01352 0.01463 0.01485 0.01654 0.01734 0.01851 0.01906 0.02150 0.02199 0.02540 0.03279 0.03355 0.03418 0.03440 0.03457 0.03478 0.03499 0.03510 0.03687 0.04024 0.04225 0.04582 0.04588 0.04758 0.04765 0.04780 0.04789 0.04799 0.04816 0.04828 0.05087 0.05278 0.05497 0.05504 0.05545 0.05553 0.05582 0.06539 0.08292 0.08334 0.08373 0.08397 0.08400 0.08418 0.08446 0.08507 0.09460 0.09515 0.12169 0.12218 0.12245 0.12258 0.12272 0.12336 0.12390 0.12443 0.13134 0.13270 0.15789 0.15976 0.15992 0.15999 0.16001 0.16016 0.16027 0.16116 0.16135 0.20403 0.21178 0.21630 0.21857 0.21920 0.21953 0.22048 0.22163 0.22546 0.22714 0.23369 0.24014 0.24333 0.24530 0.24858 0.25043 0.25139 0.25522 0.26075 0.28272 0.28790 0.28911 0.29011 0.29042 0.29055 0.29178 0.29339 0.29521 0.29815 0.30582 0.30841 0.31500 0.31858 0.32244 0.32291 0.32434 0.32509 0.32622 0.32629 0.32725 0.32749 0.32796 0.32817 0.32828 0.32832 0.32859 0.32869 0.32895 0.32898 0.32923 0.32953 0.33035 0.33218 0.33425 0.33882 0.34103 0.34117 0.34157 0.34196 0.34423 0.35421 0.35764 0.38509 0.38882 0.39769 0.40251 0.41171 0.42537 0.45775 0.47310 0.48944 0.50221 0.51996 0.52895 0.57845 0.75370 0.99732 1.13503 RFO step: Lambda=-4.24780572D-08. 1 2 0.00100228 0.00000049 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.38552 2.36926 2.68471 2.71494 2.70738 2.69141 2.63259 1.95787 2.69128 2.49845 2.58561 2.57606 2.57046 2.57870 2.92133 2.91999 2.09433 2.09873 2.91850 2.09330 2.08986 2.92119 2.09835 2.09722 2.92014 2.91965 2.09619 2.09609 2.88460 2.09761 2.09205 2.93819 2.09480 2.09520 2.92155 2.09860 2.10076 2.90089 2.09482 2.08499 2.91715 2.09632 2.09638 2.91794 2.09561 2.09564 2.71263 2.70872 2.09059 2.09088 2.08877 2.09205 2.08899 2.09104 2.05331 2.06679 2.26389 2.18134 1.83637 2.24746 2.04264 1.99138 1.83363 2.08659 1.96896 1.96621 1.91196 1.91018 1.90424 1.90436 1.86406 1.98169 1.90643 1.91145 1.88392 1.90844 1.86841 1.97384 1.91010 1.90790 1.90588 1.90640 1.85601 1.96577 1.91499 1.90872 1.90940 1.91160 1.84976 1.97140 1.92085 1.91601 1.87745 1.91515 1.85932 1.98323 1.90562 1.91292 1.87899 1.93061 1.84704 1.97898 1.90911 1.90758 1.90561 1.90567 1.85263 2.00222 1.90874 1.91571 1.90049 1.85042 1.88220 1.97168 1.90619 1.90421 1.91224 1.91035 1.85555 1.97239 1.90574 1.90391 1.91354 1.91150 1.85291 2.10301 2.13729 2.04272 2.39984 1.83030 2.05243 2.17517 2.14636 1.96161 2.08953 2.14202 2.05142 1.93732 1.93857 1.94464 1.87870 1.88069 1.88116 2.17173 1.93545 2.17598 1.93853 1.94540 1.93717 1.88035 1.87821 1.88138 1.98902 2.12316 2.17082 2.23034 2.01904 2.03380 -0.06919 3.09165 3.00271 -0.11963 -0.09925 3.08359 3.10150 0.00116 -3.08435 0.03757 0.00169 3.12362 0.13430 -3.01724 -2.94056 0.19108 0.25114 -2.91324 -2.95557 0.16324 -3.12938 0.00447 -0.00376 -3.12506 -3.13100 0.03221 -0.00508 3.13942 3.13861 0.00581 -0.01448 3.12418 3.10070 0.99724 -1.04385 -1.05949 3.12023 1.07914 0.97882 -1.12464 3.11745 -3.13690 -1.00797 1.01827 1.01892 -3.13534 -1.10910 -1.01172 1.11721 -3.13973 1.26300 -2.92162 -0.88048 -2.90407 -0.80550 1.23563 -0.87730 1.22127 -3.02078 3.13948 1.00669 -1.01476 1.00819 -1.12459 3.13714 -1.01485 3.13555 1.11409 -3.09691 -0.99928 1.01651 1.05483 -3.13073 -1.11493 -0.96713 1.13049 -3.13690 -3.12785 1.02396 -0.99751 -0.99325 -3.12463 1.13709 1.02719 -1.10419 -3.12565 0.24138 -2.91987 -1.88185 1.24009 2.38534 -0.77591 -1.01615 3.12634 1.06472 -3.12877 1.01372 -1.04790 1.14403 -0.99667 -3.05829 -3.12624 1.02233 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0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00041 -0.00032 0.00011 0.00020 0.00031 0.00019 -0.00012 -0.00024 -0.00037 0.00000 0.00004 0.00041 -0.00037 -0.00017 -0.00011 0.00010 0.00049 0.00039 0.00023 0.00013 -0.00001 -0.00033 0.00017 -0.00020 -0.00004 0.00005 0.00007 -0.00017 -0.00021 0.00016 -0.00017 0.00007 -0.00007 -0.00020 -0.00019 -0.00016 -0.00030 -0.00029 -0.00018 -0.00031 -0.00030 0.00005 0.00013 0.00012 0.00019 0.00027 0.00026 0.00020 0.00028 0.00027 0.00026 0.00048 0.00047 0.00036 0.00058 0.00057 0.00038 0.00060 0.00059 -0.00009 -0.00009 -0.00010 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00042 -0.00030 -0.00027 -0.00032 -0.00020 -0.00018 -0.00032 -0.00020 -0.00017 -0.00013 -0.00017 -0.00023 -0.00022 -0.00027 -0.00033 -0.00022 -0.00027 -0.00033 -0.00061 -0.00070 -0.00078 -0.00087 -0.00073 -0.00082 -0.00039 -0.00033 -0.00030 -0.00057 -0.00051 -0.00048 -0.00057 -0.00051 -0.00048 -0.00009 -0.00007 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00052 0.00032 0.00044 0.00024 0.00045 0.00025 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00013 0.00016 0.00015 0.00008 0.00011 0.00010 0.00009 0.00011 0.00010 -0.00009 -0.00018 0.00004 -0.00006 0.00036 0.00004 0.00027 -0.00005 2.38549 2.36924 2.68472 2.71490 2.70736 2.69151 2.63253 1.95783 2.69125 2.49844 2.58559 2.57606 2.57045 2.57870 2.92132 2.91999 2.09433 2.09874 2.91855 2.09329 2.08987 2.92116 2.09836 2.09722 2.92011 2.91964 2.09620 2.09610 2.88465 2.09760 2.09206 2.93818 2.09479 2.09520 2.92155 2.09859 2.10077 2.90090 2.09482 2.08500 2.91715 2.09632 2.09640 2.91791 2.09562 2.09565 2.71264 2.70876 2.09060 2.09089 2.08878 2.09205 2.08900 2.09105 2.05333 2.06679 2.26396 2.18126 1.83640 2.24753 2.04254 1.99141 1.83362 2.08659 1.96898 1.96621 1.91187 1.91029 1.90422 1.90439 1.86405 1.98167 1.90645 1.91141 1.88402 1.90838 1.86841 1.97386 1.91013 1.90786 1.90591 1.90637 1.85600 1.96583 1.91492 1.90874 1.90933 1.91163 1.84978 1.97137 1.92092 1.91601 1.87760 1.91499 1.85928 1.98319 1.90576 1.91283 1.87903 1.93058 1.84704 1.97887 1.90921 1.90756 1.90565 1.90566 1.85264 2.00225 1.90867 1.91573 1.90046 1.85047 1.88220 1.97165 1.90619 1.90422 1.91226 1.91035 1.85555 1.97243 1.90568 1.90392 1.91353 1.91151 1.85292 2.10300 2.13743 2.04258 2.39987 1.83027 2.05242 2.17512 2.14648 1.96155 2.08954 2.14200 2.05143 1.93734 1.93858 1.94462 1.87869 1.88068 1.88116 2.17174 1.93546 2.17596 1.93851 1.94538 1.93722 1.88035 1.87820 1.88137 1.98902 2.12309 2.17090 2.23033 2.01906 2.03379 -0.06959 3.09133 3.00282 -0.11944 -0.09894 3.08378 3.10138 0.00092 -3.08472 0.03756 0.00174 3.12402 0.13392 -3.01741 -2.94067 0.19118 0.25162 -2.91285 -2.95534 0.16337 -3.12939 0.00414 -0.00359 -3.12526 -3.13104 0.03226 -0.00501 3.13925 3.13840 0.00597 -0.01466 3.12425 3.10064 0.99704 -1.04404 -1.05965 3.11994 1.07886 0.97864 -1.12496 3.11715 -3.13685 -1.00785 1.01839 1.01911 -3.13507 -1.10884 -1.01151 1.11749 -3.13946 1.26326 -2.92114 -0.88001 -2.90371 -0.80492 1.23620 -0.87692 1.22187 -3.02019 3.13939 1.00660 -1.01486 1.00803 -1.12476 3.13696 -1.01501 3.13539 1.11392 -3.09733 -0.99958 1.01624 1.05451 -3.13093 -1.11511 -0.96745 1.13030 -3.13707 -3.12798 1.02378 -0.99774 -0.99348 -3.12490 1.13676 1.02696 -1.10446 -3.12598 0.24077 -2.92057 -1.88263 1.23922 2.38461 -0.77673 -1.01654 3.12601 1.06442 -3.12934 1.01321 -1.04837 1.14346 -0.99718 -3.05877 -3.12633 1.02226 -0.99560 -0.99293 -3.12752 1.13780 1.02556 -1.10904 -3.12690 2.03669 -1.09535 -2.10144 1.04971 -0.08040 3.07075 1.04012 -1.04943 3.13622 -3.11368 1.07996 -1.01758 -1.08537 3.10827 1.01073 -1.04219 -3.13917 1.04662 1.08801 -1.00897 -3.10637 3.11453 1.01755 -1.07984 0.02846 -3.13554 3.12520 -0.03881 -0.00311 3.13040 -3.11335 0.02015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004571 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.831065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 22 22 22 24 24 24 25 26 18 20 18 19 25 20 21 50 23 25 21 26 23 26 9 10 27 28 12 29 30 16 31 32 13 14 33 34 18 35 36 15 37 38 17 39 40 20 41 42 22 43 44 24 45 46 21 23 47 48 49 51 52 53 54 55 1.2624 1.2538 1.4207 1.4367 1.4327 1.4242 1.3931 1.0361 1.4242 1.3221 1.3682 1.3632 1.3602 1.3646 1.5459 1.5452 1.1083 1.1106 1.5444 1.1077 1.1059 1.5458 1.1104 1.1098 1.5453 1.545 1.1093 1.1092 1.5265 1.11 1.1071 1.5548 1.1085 1.1087 1.546 1.1105 1.1117 1.5351 1.1085 1.1033 1.5437 1.1093 1.1094 1.5441 1.109 1.109 1.4355 1.4334 1.1063 1.1064 1.1053 1.1071 1.1054 1.1065 1.0866 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 18 18 19 20 20 21 23 21 23 9 9 9 10 10 27 8 8 8 12 12 29 8 8 8 16 16 31 13 13 13 14 14 33 9 9 9 18 18 35 11 11 11 15 15 37 11 11 11 17 17 39 13 13 13 20 20 41 10 10 10 22 22 43 14 14 14 24 24 45 1 1 3 3 3 21 2 2 4 4 4 6 16 16 16 47 47 48 5 5 7 17 17 17 51 51 52 3 3 5 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 19 25 25 21 50 50 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 14 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 20 41 42 41 42 42 22 43 44 43 44 44 24 45 46 45 46 46 3 12 12 21 23 23 4 15 15 6 19 19 47 48 49 48 49 49 7 19 19 51 52 53 52 53 53 5 54 54 7 55 55 129.7112 124.9815 105.2164 128.7701 117.0349 114.0979 105.0592 119.5527 112.8133 112.6556 109.5474 109.4454 109.1051 109.1119 106.8029 113.5423 109.2302 109.5182 107.9405 109.3453 107.0518 113.093 109.4404 109.3146 109.1987 109.229 106.3413 112.6303 109.7208 109.3614 109.4005 109.5264 105.9836 112.9527 110.0566 109.7791 107.5701 109.7299 106.5313 113.6309 109.1841 109.6021 107.658 110.616 105.8279 113.387 109.384 109.2964 109.1835 109.1871 106.1478 114.7189 109.3625 109.762 108.8899 106.0214 107.8424 112.9689 109.2165 109.103 109.5633 109.4547 106.3154 113.0095 109.1908 109.0859 109.6379 109.5212 106.1639 120.4934 122.4579 117.0391 137.5004 104.8683 117.5954 124.628 122.9772 112.3922 119.7213 122.7285 117.5379 111.0002 111.072 111.4195 107.6414 107.7554 107.7827 124.431 110.8932 124.6743 111.0695 111.4634 110.9915 107.7362 107.6132 107.7952 113.9624 121.6483 124.3789 127.7888 115.6827 116.5283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 19 19 25 25 18 18 25 25 18 18 19 19 21 21 50 50 20 20 50 50 25 25 23 23 26 26 21 21 26 26 23 23 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 9 9 35 35 36 36 11 11 11 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 13 13 41 41 42 42 10 10 10 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 3 3 23 23 3 3 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 18 18 18 18 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 23 23 25 25 21 21 26 26 23 23 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 21 21 21 21 23 23 23 1 12 1 12 21 23 21 23 5 54 5 54 2 15 2 15 6 19 6 19 7 19 3 54 4 19 7 55 5 19 6 55 12 29 30 12 29 30 12 29 30 16 31 32 16 31 32 16 31 32 18 35 36 18 35 36 18 35 36 22 43 44 22 43 44 22 43 44 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 1 3 1 3 1 3 20 41 42 20 41 42 20 41 42 24 45 46 24 45 46 24 45 46 2 4 2 4 2 4 47 48 49 47 48 49 47 48 49 51 52 53 51 52 53 51 52 53 4 6 4 6 5 7 5 -3.9642 177.1386 172.0427 -6.8545 -5.6867 176.6765 177.7031 0.0663 -176.7204 2.1524 0.0971 178.97 7.6946 -172.8752 -168.4819 10.9483 14.389 -166.9163 -169.3417 9.353 -179.3004 0.2561 -0.2154 -179.0528 -179.3929 1.8454 -0.2912 179.8752 179.8292 0.333 -0.8299 179.0025 177.6572 57.1377 -59.8082 -60.7042 178.7763 61.8303 56.0823 -64.4373 178.6168 -179.7311 -57.7527 58.3426 58.3798 -179.6418 -63.5465 -57.967 64.0114 -179.8933 72.3645 -167.3965 -50.448 -166.3909 -46.1519 70.7966 -50.2655 69.9735 -173.078 179.8789 57.6792 -58.1416 57.7652 -64.4345 179.7446 -58.1467 179.6536 63.8327 -177.4397 -57.2546 58.2419 60.4375 -179.3775 -63.8809 -55.4125 64.7725 -179.7309 -179.2127 58.6683 -57.153 -56.9092 -179.0282 65.1505 58.8535 -63.2655 -179.0868 13.8303 -167.296 -107.8218 71.0519 136.6701 -44.4561 -58.221 179.1259 61.0041 -179.2651 58.0819 -60.04 65.5479 -57.1052 -175.227 -179.1202 58.5754 -57.0408 -56.8896 -179.194 65.1898 58.7593 -63.5451 -179.1613 116.6635 -62.7776 -120.4289 60.13 -4.6319 175.927 59.5923 -60.1296 179.6897 -178.4026 61.8756 -58.3051 -62.1894 178.0888 57.9081 -59.7204 -179.8699 59.9586 62.3336 -57.8159 -177.9875 178.4447 58.2951 -61.8764 1.6356 -179.6428 179.0583 -2.2201 -0.1987 179.3565 -178.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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9.1304 -179.2869 -166.4762 -156.8803 13.1908 -7.2183 3.4660 -11.7391 1.0716 10.6675 13.1908 -7.2183 3.4660 -62.4459 167.6003 -29.9921 48.1171 27.6189 -67.8364 10.6629 4.8556 9.2764 -0.7592 -9962.8585 -6269.6721 -1288.8237 1345.7246 -181.0386 1190.6572 -642.3944 90.4958 -547.6751 -2395.8310 -1806.5027 -1192.1892 -145.2133 75.5796 430.5547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2232061 0.1240189 0.0903311 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19206 LenP2D= 57266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.21D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 302 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1163.47177637501 -1162.90086035888 0.570916016124 -1163.62988329500 -0.729022936112 -1163.64363190287 -0.013748607872 -1164.05575972950 -0.412127826629 -1164.07877165880 -0.023011929299 -1164.09945920324 -0.020687544445 -1164.10107274707 -0.001613543830 -1164.10201721800 -0.000944470932 -1164.10212871700 -0.000111498997 -1164.10213417768 -0.000005460682 -1164.10193886931 0.000195308368 -1164.10194547688 -0.000006607564 -1164.10194243118 0.000003045694 -1164.10194657252 -0.000004141335 -1164.10194669724 -0.000000124718 -1164.10194670520 -0.000000007967 -1164.10194670547 -0.000000000268 -1164.10194670564 -0.000000000166 -1164.10194670551 0.000000000131 -1164.10194671 20 1.159055568005e+03 -7.460811781489e+03 2.761724399339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70966983e+00 3.08484479e+00 -6.81630136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045351457 -0.025767085 -0.040667844 0.004562480 -0.068130866 0.033282553 0.006572297 0.002022404 0.005870988 -0.001472709 0.002059481 -0.004870249 0.005483751 0.000982351 0.003075631 0.002881381 -0.002955433 0.000921162 0.007631166 0.003563042 0.005849051 -0.000401228 -0.000079998 -0.003884353 0.001817621 0.002647428 -0.004367944 -0.000528774 -0.003131651 0.003536072 0.000658613 0.002481379 -0.002087899 0.001217620 0.012819930 0.000441538 -0.000650441 0.005199169 -0.003045088 -0.000264030 -0.004633902 0.003301498 -0.004736057 -0.008653157 -0.015109108 -0.000504192 -0.003347816 0.000209358 -0.000597530 -0.000158712 0.000858442 0.052039709 0.019067081 0.039521264 0.008746237 -0.003155471 0.003581029 0.003321874 0.061613550 -0.027486990 -0.005819078 0.000049613 -0.003913470 -0.005832112 -0.000364031 0.003295999 -0.014689216 0.004060624 -0.008550640 -0.002127641 0.002844046 0.005489299 -0.005583563 -0.010163639 -0.004215310 -0.005007575 0.000721424 -0.002574630 -0.000742844 -0.000047524 -0.000663577 0.000746267 0.002219984 0.001154511 -0.000244373 -0.000658596 0.001949232 0.001015542 0.000115543 0.002790845 0.001184407 0.001486710 0.001126791 -0.000391058 -0.001375488 -0.000944761 0.000625569 0.001139403 0.000496272 -0.000982125 -0.000174892 -0.001106399 0.000190554 -0.003833119 0.000701004 0.000133113 -0.002436766 -0.003307938 -0.000158660 -0.000702971 0.000703379 -0.002619938 -0.001058748 0.000593776 -0.001623873 -0.000672723 -0.001200178 0.001981474 0.001079520 0.000829125 0.002086315 0.001658552 0.001637258 0.003346842 0.003748929 0.003973521 0.001380940 0.001049438 0.000574782 0.005616161 0.011279527 -0.001305781 0.001397879 0.000348452 -0.000281732 -0.000062888 -0.000555907 -0.001139499 -0.001754377 -0.002171606 -0.006105055 0.002054658 0.006425169 0.000060269 -0.005073239 -0.000912802 0.004144305 0.003675952 -0.007371038 0.005848841 -0.002988754 -0.005813432 0.000416144 -0.003408883 -0.000410745 0.006464987 -0.004957031 0.000311691 -0.005335380 0.000979135 0.000428193 0.000069918 -0.002773910 0.007315484 -0.000605018 0.068130866 0.011480216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.11982508069 -1164.11984105938 -0.000015978688 -1164.11984068540 0.000000373975 -1164.11984113610 -0.000000450695 -1164.11984115335 -0.000000017253 -1164.11984115597 -0.000000002624 -1164.11984115627 -0.000000000296 -1164.11984115626 0.000000000013 -1164.11984115622 0.000000000042 -1164.11984116 9 1.158462559341e+03 -7.399378679044e+03 2.731311096567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809590 -18.743029 -14.115227 -14.042450 -14.034921 -14.015832 -14.013405 -10.071687 -10.020530 -10.010344 -10.007759 -9.991481 -9.987695 -9.973589 -9.953485 -9.922369 -9.908143 -9.907884 -9.904010 -9.900965 -9.898977 -9.891805 -9.891674 -9.891075 -9.887804 -9.882914 -1.025539 -0.977097 -0.957879 -0.921899 -0.880836 -0.856970 -0.814054 -0.766277 -0.743546 -0.734531 -0.720434 -0.704979 -0.679159 -0.660277 -0.646307 -0.633854 -0.611380 -0.603149 -0.590469 -0.563344 -0.551561 -0.546484 -0.529439 -0.526753 -0.516734 -0.515466 -0.490712 -0.481930 -0.472246 -0.465057 -0.441519 -0.435685 -0.430808 -0.427715 -0.419808 -0.416620 -0.406458 -0.398096 -0.395662 -0.391974 -0.390340 -0.382320 -0.376363 -0.365811 -0.361037 -0.358390 -0.356049 -0.355235 -0.340675 -0.338949 -0.337604 -0.322018 -0.320334 -0.315440 -0.307397 -0.304584 -0.297970 -0.291461 -0.289981 -0.288301 -0.284951 -0.284173 -0.280210 -0.275958 -0.272602 -0.266839 -0.262909 -0.247912 -0.225113 -0.221444 -0.192057 -0.126150 -0.091085 -0.053898 -0.037180 -0.011176 0.043159 0.049250 0.053381 0.062402 0.072798 0.073786 0.077575 0.083903 0.089797 0.096371 0.101731 0.108190 0.113343 0.116599 0.121316 0.123607 0.123910 0.127513 0.130815 0.135940 0.138775 0.140724 0.147356 0.149501 0.153860 0.155628 0.159506 0.161380 0.164240 0.168977 0.169956 0.176776 0.177806 0.180894 0.182273 0.184438 0.187188 0.193183 0.196194 0.202937 0.207356 0.210435 0.215443 0.215926 0.221167 0.225439 0.230905 0.234168 0.237185 0.242113 0.242723 0.246943 0.250332 0.257350 0.261727 0.262924 0.267398 0.269906 0.273729 0.281433 0.284618 0.290624 0.292967 0.297898 0.300966 0.303617 0.307209 0.311239 0.312731 0.321494 0.325259 0.328200 0.331969 0.342810 0.344614 0.350975 0.353417 0.355324 0.360264 0.370474 0.375476 0.380913 0.382487 0.387568 0.388457 0.395267 0.402834 0.410088 0.415649 0.421126 0.426129 0.432561 0.448291 0.452395 0.456692 0.466633 0.469656 0.477863 0.479578 0.489305 0.489964 0.502855 0.509087 0.513033 0.519001 0.524216 0.530520 0.541089 0.548091 0.562081 0.571965 0.581892 0.597545 0.611463 0.618385 0.621462 0.638954 0.643055 0.648111 0.660630 0.683658 0.693712 0.705155 0.716890 0.736599 0.750020 0.764688 0.780382 0.791606 0.823200 0.830139 0.844165 0.853681 0.861812 0.864436 0.877087 0.880835 0.905130 0.915815 0.922666 0.943038 0.945763 0.954671 0.967038 0.978420 0.984338 0.989433 0.999866 1.003672 1.013466 1.028694 1.036544 1.046245 1.056182 1.065548 1.072648 1.075463 1.085863 1.089496 1.093722 1.107025 1.109664 1.125633 1.134122 1.136015 1.157402 1.160478 1.170133 1.186618 1.188331 1.199467 1.207397 1.215016 1.247393 1.257094 1.266585 1.285802 1.305916 1.329305 1.345125 1.364547 1.387194 1.409865 1.417232 1.477987 1.490345 1.516240 1.536082 1.692193 1.711726 22.340128 22.378645 22.423274 22.431957 22.484954 22.497552 22.520551 22.553792 22.570312 22.585206 22.604220 22.622944 22.637530 22.652402 22.661750 22.668216 22.668658 22.674016 22.689508 31.440800 31.484168 31.491039 31.531636 31.556469 41.507871 41.552805 29.116120 29.116724 22.044248 22.043127 22.045894 22.045516 22.044891 15.957664 15.956727 15.957940 15.954291 15.953091 15.953287 15.955532 15.955594 15.957742 15.955841 15.957987 15.957985 15.958275 15.958488 15.958694 15.957396 15.958786 15.957658 15.957588 2.407974 1.979944 2.440845 1.944088 2.111179 2.131244 2.154568 1.483779 1.602973 1.394183 1.463672 1.405026 1.540994 1.513688 1.687574 1.691053 1.687611 1.543592 1.516948 1.535323 1.607992 1.458861 1.410619 1.202177 1.200711 1.576989 1.700468 1.489538 1.180307 1.635467 1.267064 1.273928 1.252772 1.163116 1.467730 1.385894 1.293646 1.141325 1.126017 1.359489 1.287893 1.189799 1.285323 1.336509 1.242540 1.334036 1.328203 1.438586 1.537104 1.101887 1.453062 1.167760 1.203743 1.608987 1.207733 1.118332 1.198469 1.238954 1.105502 1.471466 1.845514 1.168233 1.872934 1.067894 1.500760 1.476751 2.136228 1.998669 1.894743 2.002638 2.343577 1.930304 1.902833 1.910424 2.109295 2.151222 1.219659 1.349345 1.283740 1.794757 1.251360 1.869929 1.349595 1.356773 1.417255 1.076807 1.287319 1.752364 1.268763 1.384661 1.436061 1.377670 1.130526 1.504029 1.283189 1.561573 1.217566 1.306637 1.201897 1.342358 1.315593 1.281013 1.425666 1.307012 1.261432 1.437785 1.357128 1.184963 1.179314 1.251953 1.311513 1.208090 1.258207 1.530249 1.203658 1.561306 1.345443 1.368296 1.397649 1.308707 1.501808 1.653926 1.718518 1.480298 1.439236 1.623505 1.617649 1.588025 1.550841 1.690693 1.505234 1.173423 1.313675 1.400562 1.426815 1.434062 1.689394 1.345659 1.609414 1.701039 1.636509 1.546277 1.764951 1.276431 1.324424 1.661728 2.015679 1.789687 1.716930 1.608741 1.552386 1.725057 1.585138 1.679969 1.919230 1.654368 2.128355 1.965697 1.969785 2.016186 2.105572 2.106135 1.866097 2.147322 2.468927 2.066658 2.654579 2.563954 2.084929 2.443694 2.233266 2.367813 2.144345 2.012676 2.655329 2.840545 2.418074 2.221388 2.415292 2.496282 1.767736 2.647902 2.347109 2.948664 2.103006 2.576278 2.126043 2.473476 2.018284 2.021609 1.968091 2.109091 2.036819 2.278341 2.284435 2.047286 2.123140 2.088123 2.129952 2.032942 2.135413 2.424465 2.481115 2.640229 2.653080 2.687280 2.588125 2.620839 2.897848 2.716600 2.841386 2.593929 2.814353 2.910652 2.869244 2.922345 2.710546 2.885496 2.865639 2.814826 2.846873 2.809502 2.926768 2.832611 2.777552 2.843322 2.984038 2.788528 2.936458 2.779221 2.760340 2.658471 2.582346 2.631641 2.693355 2.822783 2.840533 2.762489 2.716212 2.839386 2.838652 2.653490 2.719012 2.593894 2.684513 2.711568 2.654621 2.613839 2.783909 2.917141 2.739483 2.784929 2.774154 2.869845 3.253956 3.317106 2.886128 3.636604 3.194364 3.723307 3.687614 3.283876 3.290291 3.985564 5.123725 5.106595 57.406736 57.406859 57.402388 57.407090 57.401769 57.410184 57.411131 57.407011 57.408577 57.410283 57.403672 57.402019 57.390342 57.385794 57.382204 57.375218 57.387167 57.376591 57.373712 80.072215 80.072315 80.069715 80.070101 80.070250 105.844185 105.844553 1.158462559341D+03 PT17345.200S 2018-01-22T07:02:59.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13239 0.85926 0.96561 0.85325 1.13297 1.25628 1.03978 0.30710 0.37406 0.29572 1.13245 0.85919 0.97799 0.82616 1.21825 1.10018 1.09091 0.38503 0.22016 0.32461 1.15930 0.83085 0.83333 0.74588 1.01647 0.96743 1.07916 0.17422 0.11447 0.34270 1.15917 0.83103 0.82264 0.76670 0.99094 1.02422 1.10014 0.19495 0.18413 0.37955 1.15987 0.83017 0.89782 0.77224 1.06525 0.90728 0.91919 0.24002 -0.07976 0.27346 1.15975 0.83028 0.89078 0.73720 0.94569 1.06959 0.91439 0.03221 0.17453 0.23688 1.15977 0.83029 0.89305 0.74307 1.08402 0.91501 0.92537 0.26820 -0.11637 0.25695 1.17428 0.81420 0.72436 0.61545 0.87096 0.90905 0.88401 0.05718 0.19139 0.14299 1.17427 0.81419 0.72069 0.64937 0.84258 0.91058 0.91163 0.04763 0.16820 0.15793 1.17429 0.81423 0.72477 0.61230 0.86860 0.90028 0.89329 0.05233 0.17114 0.14586 1.17427 0.81421 0.72373 0.61694 0.89637 0.89029 0.88032 0.12334 0.13176 0.10006 1.17422 0.81413 0.72164 0.68415 0.91978 0.85154 0.92649 0.14834 0.10734 0.19923 1.17427 0.81419 0.72077 0.63941 0.89268 0.88162 0.89156 0.15325 0.12131 0.12791 1.17429 0.81419 0.72437 0.61519 0.89561 0.88288 0.88253 0.12472 0.12972 0.10123 1.17423 0.81413 0.72206 0.67118 0.88305 0.91644 0.89196 0.14716 0.16478 0.16303 1.17427 0.81417 0.72268 0.61600 0.86810 0.90518 0.88820 0.05746 0.14427 0.15499 1.17428 0.81427 0.72426 0.60018 0.89511 0.88849 0.87860 0.13932 0.13096 0.12143 1.17456 0.81397 0.80063 0.25117 0.79401 0.92362 0.76511 0.09817 0.02642 0.11276 1.17423 0.81401 0.75020 0.35173 0.91656 0.81175 0.88818 0.05817 -0.03481 0.17160 1.17454 0.81398 0.79434 0.26281 0.83939 0.83409 0.81472 0.08823 0.07653 0.11728 1.17438 0.81407 0.77384 0.23549 0.84942 0.89474 0.81381 0.01049 0.08306 0.13150 1.17422 0.81433 0.72590 0.67497 0.89057 0.90859 0.92181 0.16220 0.20522 0.22879 1.17435 0.81405 0.77031 0.38855 0.86263 0.88073 0.82771 0.24406 -0.06573 0.22411 1.17421 0.81425 0.72408 0.69126 0.90527 0.89497 0.91986 0.19225 0.15710 0.22961 1.17446 0.81412 0.78460 0.44625 0.79234 0.96614 0.79554 0.13899 0.09173 0.18665 1.17447 0.81421 0.78391 0.48850 0.83757 0.94450 0.77085 0.19538 0.15845 0.20484 0.51413 0.26715 0.51484 0.29256 0.51291 0.27389 0.50834 0.26399 0.51429 0.29976 0.51389 0.28461 0.51439 0.27760 0.51322 0.28743 0.50387 0.22697 0.50596 0.24821 0.51340 0.27037 0.51471 0.26717 0.51459 0.29393 0.51575 0.30048 0.50823 0.25676 0.50556 0.26196 0.51501 0.28663 0.51675 0.29533 0.51455 0.28610 0.51423 0.28524 0.51457 0.27115 0.51474 0.27106 0.51473 0.26403 0.46921 0.15875 0.51914 0.27026 0.51564 0.26389 0.51506 0.27167 0.51185 0.21560 0.50849 0.23993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216410 -0.134933 -0.263823 -0.453480 0.014450 0.008689 0.040618 -0.383876 -0.397070 -0.357100 -0.351292 -0.546837 -0.416968 -0.344725 -0.548021 -0.345318 -0.366902 0.239585 0.098382 0.184079 0.219191 -0.706604 -0.120761 -0.702858 -0.190830 -0.372676 0.218714 0.192596 0.213199 0.227669 0.185950 0.201500 0.208009 0.199358 0.269166 0.245830 0.216233 0.218118 0.191483 0.183769 0.235003 0.232487 0.198361 0.187924 0.199357 0.200533 0.214276 0.214207 0.221240 0.372037 0.210606 0.220470 0.213270 0.272545 0.251580 0.00000 -14.01583 -14.01340 -10.07169 -10.02053 -10.01034 -10.00776 -9.99148 -9.98770 -9.97359 -9.95348 -9.92237 -9.90814 -9.90788 -9.90401 -9.90097 -9.89898 -9.89181 -9.89167 -9.89108 -9.88780 -9.88291 -1.02554 -0.97710 -0.95788 -0.92190 -0.88084 -0.85697 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0.23090 0.23417 0.23719 0.24211 0.24272 0.24694 0.25033 0.25735 0.26173 0.26292 0.26740 0.26991 0.27373 0.28143 0.28462 0.29062 0.29297 0.29790 0.30097 0.30362 0.30721 0.31124 0.31273 0.32149 0.32526 0.32820 0.33197 0.34281 0.34461 0.35097 0.35342 0.35532 0.36026 0.37047 0.37548 0.38091 0.38249 0.38757 0.38846 0.39527 0.40283 0.41009 0.41565 0.42113 0.42613 0.43256 0.44829 0.45240 0.45669 0.46663 0.46966 0.47786 0.47958 0.48930 0.48996 0.50286 0.50909 0.51303 0.51900 0.52422 0.53052 0.54109 0.54809 0.56208 0.57196 0.58189 0.59754 0.61146 0.61839 0.62146 0.63895 0.64306 0.64811 0.66063 0.68366 0.69371 0.70515 0.71689 0.73660 0.75002 0.76469 0.78038 0.79161 0.82320 0.83014 0.84417 0.85368 0.86181 0.86444 0.87709 0.88083 0.90513 0.91581 0.92267 0.94304 0.94576 0.95467 0.96704 0.97842 0.98434 0.98943 0.99987 1.00367 1.01347 1.02869 1.03654 1.04624 1.05618 1.06555 1.07265 1.07546 1.08586 1.08950 1.09372 1.10703 1.10966 1.12563 1.13412 1.13602 1.15740 1.16048 1.17013 1.18662 1.18833 1.19947 1.20740 1.21502 1.24739 1.25709 1.26658 1.28580 1.30592 1.32930 1.34513 1.36455 1.38719 1.40986 1.41723 1.47799 1.49035 1.51624 1.53608 1.69219 1.71173 22.34013 22.37865 22.42327 22.43196 22.48495 22.49755 22.52055 22.55379 22.57031 22.58521 22.60422 22.62294 22.63753 22.65240 22.66175 22.66822 22.66866 22.67402 22.68951 31.44080 31.48417 31.49104 31.53164 31.55647 41.50787 41.55281 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 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0.51370 0.28889 0.51075 0.27803 0.51079 0.28000 0.51091 0.26989 0.47110 0.14759 0.51152 0.27939 0.51113 0.27011 0.51080 0.27949 0.51157 0.21456 0.51359 0.22940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261986 -0.175842 -0.244810 -0.430084 0.020641 0.021616 0.041647 -0.374467 -0.381954 -0.346291 -0.346726 -0.534625 -0.408000 -0.334471 -0.543875 -0.356722 -0.357681 0.241648 0.104394 0.184174 0.218243 -0.693169 -0.126460 -0.697058 -0.197042 -0.379586 0.216838 0.185754 0.208679 0.224659 0.182671 0.194976 0.202827 0.195808 0.266086 0.243403 0.212529 0.216779 0.185199 0.174232 0.230135 0.239030 0.194951 0.198881 0.198245 0.197409 0.211220 0.209213 0.219202 0.381311 0.209091 0.218760 0.209716 0.273864 0.257012 0.00000 -1.44842697e+00 3.26809471e+00 -3.90779762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6815 8.3067 -0.9933 9.1401 -176.6788 -168.8721 -158.3884 14.3914 -6.9740 0.9093 -8.6990 -0.8923 9.5914 14.3914 -6.9740 0.9093 -55.9350 177.9272 -23.2031 51.6208 34.2319 -66.8931 9.4314 10.6831 28.2451 3.3007 -10145.4689 -6473.3650 -1342.8650 1246.5588 -165.8685 1042.5153 -561.9493 117.1379 -419.0804 -2461.0561 -1857.5891 -1259.9630 -84.2472 72.2653 389.5666 0 -1164.1198412 3.804E-9 1.453E-5 -6.4675297,-0.6634128,7.1309426,10.6996359,-5.1849647,0.6760081 C01 [X(C19H29N5O2)] -1.448427 3.2680947 -0.3907798 @ 0.000012696 -0.000013660 -0.000006688 0.000026663 0.000002970 -0.000003260 0.000032195 -0.000014092 -0.000015623 0.000080050 0.000019024 0.000029056 -0.000016884 -0.000014211 0.000017106 -0.000004616 0.000009050 0.000004378 -0.000006026 0.000002180 0.000013243 0.000010836 0.000016227 0.000000530 -0.000027646 0.000022383 -0.000006550 -0.000007597 0.000000384 0.000013821 -0.000000021 0.000000614 0.000001000 0.000054510 0.000013838 -0.000002179 -0.000013402 -0.000006676 -0.000010050 -0.000001152 0.000001501 -0.000017826 0.000009398 0.000017945 0.000008684 0.000006519 0.000005834 -0.000007783 -0.000009397 0.000006041 0.000007551 -0.000044222 -0.000017850 0.000022620 -0.000036359 0.000018789 0.000018281 -0.000067350 -0.000037333 0.000018073 -0.000031934 -0.000008599 -0.000015638 0.000002892 0.000000720 -0.000007778 0.000026515 0.000018169 -0.000003787 0.000007141 -0.000007593 -0.000009116 0.000006758 -0.000005130 -0.000020823 0.000001922 -0.000002618 -0.000005155 0.000003569 -0.000001601 -0.000008940 -0.000006822 -0.000004602 0.000001987 -0.000004455 -0.000007778 -0.000006835 0.000003628 -0.000009238 -0.000003932 0.000000221 0.000004566 -0.000008252 -0.000000085 -0.000005934 -0.000006606 0.000006616 0.000004040 0.000002932 -0.000000665 -0.000001648 0.000002757 -0.000000954 0.000004992 0.000014108 0.000003683 -0.000012838 -0.000001580 0.000011473 0.000000383 -0.000006204 0.000000890 -0.000006225 0.000009360 0.000000883 0.000003149 0.000003554 0.000003797 0.000002911 0.000003658 -0.000001349 0.000000250 -0.000000484 -0.000004146 -0.000005143 0.000005412 0.000000327 0.000001190 -0.000003603 -0.000001590 -0.000006125 -0.000003573 0.000002966 0.000004251 -0.000001276 -0.000002247 -0.000000073 -0.000001053 -0.000000387 0.000000622 -0.000008774 0.000000470 0.000004495 -0.000007046 -0.000000721 -0.000000750 -0.000004028 -0.000002203 -0.000017522 -0.000004086 0.000000173 0.000003766 -0.000003448 -0.000002141 0.000000136 0.000002102 -0.000005459 0.000004605 -0.000002424 -0.000016110 0.000010718 0.000001816 -0.000000850 0.000001496 0.000012372 330.23559999999975 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240786 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H29N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.23559999999975 0 1 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27234.inp" -scrdir="/scratch/" chk=000240786-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 000240786 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000051 0.106763 0.023290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.4851373878 318 740 318 97 97 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 55 55 55 1.00e+00 60 F C19H29N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:24,22,17,16,14,10,11,8,13,9,15,12,26,25,20,18,19,23,21,7,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,25.1,26.1/rA:55O1O1NNN2N2N2CCCCCCCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;;s9;s11;s11;s13;s10;s14;s1s3s12;s3;s2s4s15;s4s6s19;s16;s5s7s19;s17;s3s5;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;s22;s4;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2232061 0.1240189 0.0903311 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= 23005 NPrTT= 116073 LenC2= 19206 LenP2D= 57266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.21D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 302 302 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1163.48404069884 -1162.81419789928 0.669842799560 -1163.62107775250 -0.806879853219 -1161.88936676270 1.731710989796 -1164.06254142675 -2.173174664049 -1164.04255131086 0.019990115895 -1164.10800536313 -0.065454052270 -1164.11883230531 -0.010826942180 -1164.11982894032 -0.000996635011 -1164.11988981600 -0.000060875682 -1164.11990202683 -0.000012210829 -1164.11984641744 0.000055609388 -1164.11985015022 -0.000003732776 -1164.11984813811 0.000002012106 -1164.11985282776 -0.000004689648 -1164.11985319575 -0.000000367987 -1164.11985320841 -0.000000012662 -1164.11985320888 -0.000000000470 -1164.11985320902 -0.000000000141 -1164.11985320899 0.000000000025 -1164.11985321 20 1.158462477947e+03 -7.399378583994e+03 2.731311115450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 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= 700000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.90D+02 1.10D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.72D+02 2.46D+00. 165 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.22D+00 7.56D-02. 164 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 9.54D-04 1.90D-03. 86 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.08D-07 2.86D-05. 14 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.58D-11 5.94D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 7.93D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 761 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.615 -5.273 276.131 -33.487 -13.424 184.094 493.770 -6.917 518.569 -117.147 -46.294 340.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10169.200S 2018-01-22T07:45:44.000+01:00 -18.80958 -18.74303 -14.11523 -14.04245 -14.03492 -14.01583 -14.01340 -10.07167 -10.02053 -10.01035 -10.00776 -9.99148 -9.98769 -9.97359 -9.95347 -9.92235 -9.90815 -9.90788 -9.90402 -9.90096 -9.89897 -9.89182 -9.89169 -9.89109 -9.88780 -9.88293 -1.02553 -0.97710 -0.95788 -0.92190 -0.88084 -0.85697 -0.81405 -0.76627 -0.74355 -0.73454 -0.72043 -0.70499 -0.67916 -0.66028 -0.64631 -0.63385 -0.61138 -0.60315 -0.59047 -0.56334 -0.55156 -0.54648 -0.52944 -0.52675 -0.51674 -0.51546 -0.49071 -0.48193 -0.47224 -0.46506 -0.44151 -0.43568 -0.43080 -0.42772 -0.41981 -0.41662 -0.40646 -0.39809 -0.39566 -0.39198 -0.39034 -0.38232 -0.37637 -0.36582 -0.36103 -0.35839 -0.35605 -0.35523 -0.34068 -0.33894 -0.33761 -0.32202 -0.32033 -0.31544 -0.30740 -0.30458 -0.29797 -0.29146 -0.28998 -0.28830 -0.28495 -0.28418 -0.28021 -0.27596 -0.27260 -0.26684 -0.26290 -0.24791 -0.22511 -0.22144 -0.19206 -0.12615 -0.09108 -0.05389 -0.03718 -0.01118 0.04317 0.04928 0.05338 0.06242 0.07281 0.07379 0.07757 0.08390 0.08980 0.09637 0.10174 0.10819 0.11334 0.11660 0.12132 0.12362 0.12391 0.12752 0.13082 0.13594 0.13878 0.14073 0.14739 0.14951 0.15386 0.15563 0.15952 0.16138 0.16424 0.16898 0.16997 0.17677 0.17780 0.18090 0.18228 0.18446 0.18719 0.19319 0.19620 0.20294 0.20736 0.21044 0.21552 0.21594 0.22118 0.22548 0.23091 0.23422 0.23722 0.24212 0.24275 0.24694 0.25035 0.25735 0.26177 0.26293 0.26739 0.26992 0.27374 0.28145 0.28465 0.29062 0.29302 0.29790 0.30099 0.30365 0.30721 0.31122 0.31272 0.32153 0.32526 0.32824 0.33200 0.34286 0.34463 0.35099 0.35343 0.35532 0.36026 0.37046 0.37547 0.38090 0.38250 0.38757 0.38847 0.39531 0.40284 0.41008 0.41565 0.42113 0.42614 0.43257 0.44830 0.45241 0.45670 0.46662 0.46966 0.47786 0.47959 0.48932 0.48997 0.50286 0.50908 0.51305 0.51901 0.52422 0.53053 0.54110 0.54814 0.56209 0.57194 0.58192 0.59763 0.61146 0.61839 0.62152 0.63896 0.64308 0.64812 0.66062 0.68364 0.69369 0.70512 0.71693 0.73657 0.75001 0.76470 0.78044 0.79164 0.82321 0.83016 0.84416 0.85370 0.86184 0.86444 0.87712 0.88083 0.90515 0.91582 0.92267 0.94305 0.94575 0.95467 0.96702 0.97840 0.98434 0.98943 0.99987 1.00367 1.01344 1.02870 1.03653 1.04624 1.05619 1.06556 1.07263 1.07547 1.08588 1.08953 1.09382 1.10705 1.10966 1.12565 1.13412 1.13602 1.15741 1.16049 1.17014 1.18661 1.18833 1.19948 1.20741 1.21502 1.24742 1.25710 1.26659 1.28584 1.30594 1.32940 1.34517 1.36456 1.38724 1.40988 1.41725 1.47803 1.49037 1.51626 1.53607 1.69219 1.71172 22.34013 22.37866 22.42328 22.43195 22.48496 22.49756 22.52054 22.55380 22.57032 22.58520 22.60423 22.62294 22.63754 22.65240 22.66176 22.66822 22.66866 22.67401 22.68950 31.44080 31.48417 31.49104 31.53164 31.55647 41.50788 41.55281 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262186 -0.175797 -0.245175 -0.430223 0.020622 0.021513 0.041634 -0.374446 -0.381736 -0.346287 -0.346950 -0.534628 -0.407908 -0.334538 -0.543829 -0.356597 -0.357681 0.242145 0.104579 0.184055 0.218437 -0.693167 -0.126537 -0.697103 -0.197082 -0.379488 0.216807 0.185729 0.208606 0.224596 0.182647 0.194957 0.202893 0.195872 0.266064 0.243362 0.212519 0.216761 0.185232 0.174262 0.230123 0.239029 0.194914 0.198831 0.198252 0.197419 0.211211 0.209208 0.219197 0.381321 0.209114 0.218768 0.209744 0.273917 0.257020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N N C C C C C C C C C C C C C C C C C C C -0.262186 -0.175797 -0.245175 -0.048902 0.020622 0.021513 0.041634 0.028090 0.051465 0.031317 0.051815 -0.025201 0.021371 0.024956 -0.074677 0.037148 0.037991 0.242145 0.104579 0.184055 0.218437 -0.053551 -0.126537 -0.059477 0.076835 -0.122468 0.00000 2.78180098e+00 -2.06029631e+00 -9.72551713e-01 3.01614657e+02 -5.27349962e+00 2.76131196e+02 -3.34872328e+01 -1.34236094e+01 1.84094296e+02 -13.8454 -8.0329 0.0006 0.0006 0.0008 4.9155 8.1936 12.9382 20.5279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3122 7.1025 20.0061 28.5402 37.7533 45.2238 48.1612 58.0708 65.4157 85.9026 93.0575 106.7710 115.9522 121.9192 129.5856 136.8102 142.4011 162.9637 191.8733 204.5648 227.4457 229.1549 232.8475 234.5221 248.8382 291.6032 301.4679 307.9691 325.3548 348.7482 381.6282 394.2205 452.4343 465.2416 473.5510 503.9541 530.1691 546.5088 557.7931 570.0998 618.0089 636.9788 663.6754 682.1943 701.1457 722.9277 726.2245 739.1159 761.1870 769.3526 790.9446 824.0334 830.9020 838.9847 847.5609 866.1863 868.1617 872.5655 888.6501 890.0051 899.2407 916.7961 938.7935 951.5639 962.5168 1004.8978 1011.4928 1014.4806 1025.6214 1028.2733 1056.7513 1065.7301 1077.4197 1082.0384 1085.3443 1096.9253 1110.7409 1111.4875 1124.5281 1151.1731 1173.1020 1195.6813 1200.8931 1209.4210 1214.2238 1237.2493 1246.3750 1254.9440 1256.9759 1262.7048 1264.0336 1265.8506 1286.0753 1286.7583 1289.7449 1291.8959 1292.9493 1313.6355 1316.2822 1316.8086 1321.3148 1344.3070 1350.8563 1352.2499 1360.5722 1362.8200 1364.4818 1386.7683 1389.7815 1413.1868 1435.6103 1448.6696 1454.3588 1456.9475 1460.5495 1464.4823 1466.1511 1469.6167 1474.5830 1477.0177 1477.2654 1478.7594 1483.0255 1486.6893 1488.1794 1497.8567 1526.1959 1556.9927 1616.0242 1661.4509 2944.2694 2953.8696 2958.6934 2964.2457 2967.7283 2969.2801 2970.2632 2971.1851 2973.5162 2975.8091 2985.7980 2990.7984 2992.2307 2995.4750 3009.2657 3011.9396 3023.5669 3029.8392 3034.8378 3041.8514 3061.1981 3064.9937 3069.5830 3071.2698 3073.4247 3080.4031 3172.4730 3249.7236 3286.0933 1.8214 4.0794 5.0129 3.7873 4.0556 2.2348 2.8908 4.4034 3.7318 3.3573 3.6775 3.1333 3.0642 3.3828 1.8861 3.1227 3.1624 4.0806 4.9645 2.9138 3.7276 1.5311 1.2429 1.8943 5.9223 2.9764 4.1284 4.8183 3.1488 3.5841 3.6048 3.0580 8.4197 3.1373 2.9908 5.3994 3.3603 6.2428 4.1953 5.8722 4.3512 4.4873 3.1959 6.9756 2.2465 1.1127 1.1272 1.7627 1.3995 1.9092 4.2580 2.6265 1.8424 1.4833 2.4879 2.4853 2.1269 2.8060 1.8674 1.9280 1.1794 3.6160 1.4508 1.4677 1.3474 1.8988 3.1170 2.4955 4.0535 3.6256 3.8108 2.3826 2.4317 1.7826 2.3279 2.1696 2.1256 2.0875 1.9985 5.1315 2.0440 1.4948 1.4538 1.5199 1.7191 2.5854 3.1518 1.3495 1.4112 1.3686 3.3688 1.5085 1.0506 1.0881 1.1804 3.6866 1.1804 1.4441 1.3590 1.7241 1.2607 2.2066 1.5583 1.5760 1.5952 1.8713 1.6022 1.2168 1.2160 2.2152 1.1188 2.4897 1.1233 1.1924 1.0684 1.0750 1.0825 1.0784 1.0709 1.0448 1.0500 1.0716 1.1298 1.1027 1.1278 3.0580 9.4431 3.2080 6.7315 4.1880 1.0591 1.0591 1.0606 1.0597 1.0593 1.0439 1.0526 1.0616 1.0363 1.0598 1.0967 1.0646 1.0822 1.0767 1.1002 1.0985 1.1029 1.1002 1.1003 1.1040 1.1022 1.1005 1.1006 1.0994 1.0993 1.0976 1.0925 1.0979 1.0809 0.0001 0.0001 0.0012 0.0018 0.0034 0.0027 0.0040 0.0087 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713.8047 112.0163 67.4211 25.1614 3.8325 6.3208 0.4412 93.8105 39.5418 13.3374 40.4313 35.2647 71.6451 5.7666 30.6105 6.1178 33.2747 1.5009 3.4058 4.2594 23.8249 39.8387 89.6335 35.8514 113.1113 77.7425 72.5200 36.1565 32.1467 16.3983 0.5541 257.9446 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.05 -0.01 -0.01 0.01 -0.04 0.08 -0.03 0.02 -0.02 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.06 0.06 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.06 0.18 -0.07 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 -0.11 0.19 0.07 -0.19 -0.01 -0.02 -0.01 -0.05 -0.01 0.04 0.03 0.00 0.12 -0.24 -0.12 0.27 0.06 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.02 0.00 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