Gaussian 09 GINC-KIMIK2035 CBGUSER 000208451 EM64L-G09RevD.01 10-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 266.19009999999986 0 1 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10142.inp" -scrdir="/scratch/" chk=000208451.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 000208451 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 21 18 19 6 12 18 13 14 15 18 19 21 7 8 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 20 19 16 33 34 17 35 36 17 37 38 39 40 41 42 43 44 45 46 1.2193 1.2143 1.5146 1.4108 1.4386 1.4521 1.5039 1.5039 1.4114 1.4454 1.4893 1.5397 1.5398 1.1281 1.5342 1.113 1.104 1.5342 1.104 1.1131 1.5357 1.107 1.1064 1.5357 1.1064 1.107 1.1055 1.1085 1.3777 1.4924 1.4639 1.5423 1.1047 1.1103 1.5423 1.1103 1.1047 1.5402 1.1066 1.0999 1.1 1.1065 1.1005 1.1055 1.1056 1.1026 1.1064 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 13 13 14 18 18 19 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 13 4 4 12 4 4 4 16 16 33 4 4 4 17 17 35 14 14 14 17 17 37 15 15 15 16 16 39 1 1 3 2 2 5 12 12 12 41 41 42 5 5 5 44 44 45 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 12 18 18 14 15 15 19 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 20 20 12 19 19 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 16 39 40 39 40 40 3 5 5 5 13 13 41 42 43 42 43 43 44 45 46 45 46 46 121.6897 117.0386 121.2717 113.135 113.1272 106.3811 124.9328 116.3511 118.7147 110.5546 110.5702 107.3101 111.3869 108.4487 108.4339 109.5151 109.9391 110.812 109.695 110.7272 106.1006 109.5113 110.8131 109.9499 110.7271 109.6869 106.1011 111.244 109.4632 110.2523 109.7812 110.0139 105.9471 111.2429 110.2538 109.4621 110.0145 109.7809 105.9475 111.6406 109.9894 109.4686 109.9893 109.468 106.131 120.3795 119.2989 120.3216 116.0883 121.0862 122.8255 108.2726 112.0609 106.0033 111.9441 110.9839 107.4333 108.2857 106.0023 112.0578 110.9828 111.9354 107.4343 106.3382 110.3136 111.4681 109.8121 111.7768 107.1612 106.3485 111.4538 110.3247 111.7658 109.8208 107.1569 121.4227 121.9834 116.5935 117.2698 128.7348 113.9953 115.1975 110.1808 110.1848 107.9118 107.903 104.929 110.3765 109.6187 110.5697 108.5648 108.4697 109.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 18 18 18 6 6 18 18 6 6 12 12 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 20 20 3 3 3 13 13 13 4 4 12 12 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 20 20 20 20 20 20 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 8 22 7 8 22 13 20 13 20 1 5 1 5 12 19 12 19 16 33 34 16 33 34 17 35 36 17 35 36 1 3 1 3 2 13 2 13 44 45 46 44 45 46 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 4 19 4 19 41 42 43 41 42 43 2 5 2 5 17 37 38 17 37 38 17 37 38 16 39 40 16 39 40 16 39 40 15 39 40 15 39 40 15 39 40 117.9038 -118.2683 -0.1868 -62.0887 61.7392 179.8207 -179.861 0.1022 0.1312 -179.9056 0.3376 -179.8681 -179.6549 0.1394 119.5605 -60.3967 -119.3771 60.6657 104.1412 -19.8075 -136.7135 -20.6642 -144.6128 98.4812 -104.2556 136.5942 19.6892 20.5546 -98.5957 144.4993 179.3286 -0.4645 -1.1177 179.0892 -179.4145 0.4783 1.0415 -179.0657 -79.9224 160.5425 40.1008 99.6605 -19.8747 -140.3164 -178.0562 61.3516 -55.6163 58.5874 -62.0048 -178.9727 -60.664 178.7438 61.7759 178.0615 55.6237 -61.352 -58.591 178.9712 61.9955 60.6692 -61.7687 -178.7444 -56.2219 -177.7217 66.1109 64.5187 -56.9811 -173.1485 -178.7123 59.7878 -56.3795 56.2307 -66.1032 177.7287 178.7198 56.3859 -59.7822 -64.5156 173.1505 56.9824 55.203 177.592 -66.1659 176.5172 -61.0938 55.1483 -67.2675 55.1215 171.3636 -55.2082 -177.5973 66.1611 67.2638 -55.1252 -171.3669 -176.5201 61.0909 -55.1508 179.9379 -0.1057 -0.025 179.9314 0.3618 -121.9863 122.7013 -179.675 57.977 -57.3354 -0.3467 179.7755 179.6991 -0.1788 12.8378 -106.1837 134.8913 136.8565 17.8349 -101.0901 -103.1127 137.8657 18.9408 -12.5544 -134.5926 106.4896 103.402 -18.6361 -137.5539 -136.5726 101.3893 -17.5285 -0.1703 121.6696 -119.5438 119.1792 -118.9809 -0.1943 -122.0276 -0.1877 118.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 78331 LenC2= 13817 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00107 0.00328 0.00431 0.00469 0.00492 0.00588 0.00637 0.00833 0.01080 0.01276 0.01311 0.01466 0.01713 0.01842 0.01871 0.01936 0.02000 0.02270 0.02382 0.03022 0.03680 0.03790 0.04059 0.04133 0.04239 0.04602 0.04764 0.04812 0.04834 0.04906 0.05054 0.05166 0.05372 0.05454 0.05588 0.05633 0.05801 0.06053 0.06062 0.06521 0.06714 0.06771 0.06985 0.07106 0.07273 0.07362 0.07750 0.07797 0.07822 0.08032 0.08065 0.08100 0.08120 0.08298 0.08510 0.08598 0.09074 0.09861 0.11207 0.11969 0.12021 0.14536 0.15532 0.15650 0.15872 0.15987 0.16173 0.16423 0.16602 0.19127 0.20580 0.20813 0.21212 0.22467 0.23002 0.24451 0.24952 0.25286 0.25874 0.26508 0.26892 0.27164 0.27478 0.27830 0.27952 0.28723 0.28849 0.29149 0.29445 0.29624 0.30694 0.31064 0.31246 0.32160 0.32508 0.32568 0.32674 0.32761 0.32807 0.32909 0.32923 0.32972 0.32981 0.32991 0.33036 0.33070 0.33110 0.33134 0.33154 0.33230 0.33234 0.33278 0.33341 0.33390 0.33646 0.33677 0.33704 0.34078 0.34289 0.34681 0.36089 0.37576 0.40329 0.41527 0.42522 0.44061 0.49176 0.54068 0.65128 0.75329 0.96536 RFO step: Lambda=-1.09404641D-08. 1 2 3 0.00137338 0.00000142 0.00000000 0.00000105 0.00000041 0.00000041 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 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 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1.93792 1.93324 1.92407 1.96777 1.89300 1.83285 1.91298 1.93873 1.94354 1.94276 1.89295 1.78952 1.95578 1.92485 1.97249 1.92941 1.89086 1.80379 1.96652 1.90749 1.96998 1.91447 1.89937 2.14457 2.10887 2.02971 2.10471 2.16760 2.01085 1.96159 1.95517 1.85813 1.88618 1.89418 1.90728 1.92238 1.86846 1.91988 1.93098 1.88806 1.93442 2.02352 -2.03171 -0.00993 -1.14231 1.08565 3.10743 3.06222 -0.07909 -0.05394 3.08794 0.06054 -3.07238 -3.10544 0.04483 1.77038 -1.33051 -2.18128 1.00102 2.76895 0.70418 -1.40024 0.37368 -1.69109 2.48768 -2.32969 1.86395 -0.22757 0.05019 -2.03935 2.15231 -3.11717 0.01593 -0.00967 3.12343 3.08580 -0.06300 -0.02087 3.11352 -1.02467 -3.12509 1.05494 2.08515 -0.01528 -2.11843 -3.06413 1.11193 -0.94471 0.98980 -1.11733 3.10921 -1.04669 3.12936 1.07272 3.05254 0.93416 -1.12497 -0.99431 -3.11270 1.11136 1.04463 -1.07376 -3.13288 -0.97234 -3.10587 1.14041 1.12639 -1.00715 -3.04405 -3.08443 1.06522 -0.97168 0.97839 -1.13262 3.11124 3.08922 0.97821 -1.06112 -1.12266 3.04952 1.01019 0.97625 3.11104 -1.12624 3.10014 -1.04825 0.99765 -1.14255 0.99225 3.03815 -0.97828 -3.11216 1.12433 1.13938 -0.99450 -3.04120 -3.10231 1.04699 -0.99970 -3.09818 0.00197 0.04313 -3.13991 1.16130 -0.96635 -3.05029 -1.98001 2.17552 0.09159 0.00468 -3.12942 -3.09643 0.05266 -0.64375 -2.76400 1.41122 1.43059 -0.68965 -2.79762 -2.73431 1.42863 -0.67933 -0.45170 -2.58351 1.58582 1.61737 -0.51445 -2.62830 -2.55115 1.60022 -0.51363 0.67626 2.80576 -1.35633 2.78504 -1.36864 0.75245 -1.37547 0.75403 2.87513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.008220 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.763054e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 20 20 20 21 21 21 18 19 6 12 18 13 14 15 18 19 21 7 8 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 20 19 16 33 34 17 35 36 17 37 38 39 40 41 42 43 44 45 46 1.2668 1.2718 1.509 1.4102 1.4189 1.4293 1.4991 1.5042 1.4085 1.4305 1.4803 1.55 1.5502 1.1031 1.5497 1.1033 1.1077 1.5486 1.1076 1.1032 1.5474 1.1067 1.1108 1.5478 1.1107 1.1067 1.1071 1.1087 1.3931 1.511 1.4709 1.5436 1.1119 1.107 1.5486 1.1092 1.105 1.5508 1.1036 1.1063 1.1038 1.1041 1.1061 1.1053 1.1018 1.1024 1.0996 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 13 13 14 18 18 19 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 13 4 4 12 4 4 4 16 16 33 4 4 4 17 17 35 14 14 14 17 17 37 15 15 15 16 16 39 1 1 3 2 2 5 12 12 12 41 41 42 5 5 5 44 44 45 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 12 18 18 14 15 15 19 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 20 20 12 19 19 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 16 39 40 39 40 40 3 5 5 5 13 13 41 42 43 42 43 43 44 45 46 45 46 46 121.2531 116.8969 121.8345 116.2365 118.0642 109.7202 125.1747 116.0646 118.733 112.9033 112.1386 105.4657 111.9977 107.0051 106.7752 109.8478 109.2122 109.6527 110.0073 110.3508 107.7337 109.9064 109.5868 109.3842 110.307 109.8231 107.7987 111.4672 109.3555 109.7502 110.3122 109.1553 106.6825 111.2698 109.8017 109.4593 109.1508 110.3289 106.7229 111.0899 110.0842 109.1883 110.1736 109.1768 107.0306 120.9185 119.441 119.6404 120.9589 118.5803 120.4197 103.5637 111.0369 110.7615 110.2405 112.7455 108.4677 105.0171 109.6046 111.0812 111.3596 111.3093 108.4562 102.5303 112.0585 110.2848 113.0126 110.5507 108.3399 103.3575 112.6697 109.2934 112.8699 109.6882 108.8238 122.8741 120.8295 116.2945 120.5929 124.1921 115.2137 112.3876 112.0245 106.4632 108.0711 108.5289 109.2792 110.1433 107.054 110.0029 110.6385 108.1773 110.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 18 18 18 6 6 18 18 6 6 12 12 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 20 20 3 3 3 13 13 13 4 4 12 12 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 14 14 14 37 37 37 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 6 6 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 20 20 20 20 20 20 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 8 22 7 8 22 13 20 13 20 1 5 1 5 12 19 12 19 16 33 34 16 33 34 17 35 36 17 35 36 1 3 1 3 2 13 2 13 44 45 46 44 45 46 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 4 19 4 19 41 42 43 41 42 43 2 5 2 5 17 37 38 17 37 38 17 37 38 16 39 40 16 39 40 16 39 40 15 39 40 15 39 40 15 39 115.9762 -116.371 -0.5308 -65.4295 62.2234 178.0635 175.4676 -4.5129 -3.0569 176.9627 3.4518 -176.0566 -177.9626 2.5289 101.5449 -76.1306 -124.8985 57.426 158.7014 40.4014 -80.1799 21.4925 -96.8075 142.6111 -133.5474 106.7265 -13.1061 2.7803 -116.9458 123.2216 -178.6019 0.9173 -0.5488 178.9704 176.8292 -3.575 -1.1763 178.4195 -58.7045 -179.0507 60.4485 119.4807 -0.8655 -121.3664 -175.5608 63.7095 -54.1274 56.7123 -64.0173 178.1458 -59.9709 179.2994 61.4625 174.8959 53.5217 -64.4568 -56.9704 -178.3446 63.6769 59.8514 -61.5229 -179.5014 -55.7109 -177.953 65.3414 64.5377 -57.7045 -174.4101 -176.7251 61.0328 -55.6728 56.0574 -64.8947 178.2609 176.9993 56.0472 -60.7972 -64.3246 174.7233 57.8789 55.9342 178.2489 -64.5294 177.6234 -60.0619 57.1597 -65.4646 56.8501 174.0717 -56.0505 -178.3135 64.4199 65.2825 -56.9805 -174.2471 -177.7495 59.9876 -57.2791 -177.5112 0.1217 2.4692 -179.8979 66.4976 -55.4081 -174.8099 -113.4831 124.6112 5.2094 0.244 -179.3352 -177.4444 2.9763 -36.9195 -158.3968 80.8245 81.9312 -39.546 -160.3247 -156.6912 81.8316 -38.9471 -25.8101 -147.9556 90.9333 92.74 -29.4055 -150.5166 -146.1004 91.7541 -29.357 38.7251 160.7365 -77.7394 159.5473 -78.4413 43.0828 -78.8301 43.1813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576606 0.000000 2.320568 4.094902 0.000000 5.523663 2.988192 3.715924 0.000000 2.302500 2.274164 2.424729 3.797671 0.000000 2.779969 5.607740 1.514613 4.954157 3.798630 0.000000 2.933680 6.287636 2.510477 5.905244 4.354738 1.539748 0.000000 2.933120 6.292224 2.510716 5.910606 4.351120 1.539751 2.543771 0.000000 4.182567 7.789327 3.857348 7.191471 5.832350 2.510583 1.534241 2.969395 0.000000 4.182217 7.793018 3.857471 7.195810 5.829660 2.510534 2.969362 1.534250 2.540835 0.000000 4.315750 8.320053 4.354547 7.886839 6.232987 2.937902 2.533680 2.533671 1.535657 1.535657 0.000000 3.594789 3.640734 1.410774 2.401302 2.803291 2.555251 3.599853 3.602775 4.865501 4.867604 5.491764 0.000000 4.073786 2.417027 2.419591 1.452074 2.439910 3.816524 4.736547 4.740377 6.113610 6.116531 6.739815 1.377748 0.000000 6.298111 3.169993 4.690419 1.503902 4.416636 5.949943 7.072934 6.631964 8.339287 7.969086 8.847158 3.485462 2.467032 0.000000 6.295020 3.169781 4.688529 1.503928 4.420681 5.946291 6.621184 7.074473 7.958504 8.338933 8.841255 3.484017 2.466943 2.408168 0.000000 7.067002 3.017355 5.757537 2.468763 4.913917 7.141247 8.114897 7.876601 9.481082 9.278134 10.060158 4.641767 3.380327 1.542275 2.467433 0.000000 7.067348 3.019781 5.758014 2.469038 4.918542 7.140548 7.868732 8.120461 9.270623 9.484931 10.058159 4.642113 3.381608 2.467219 1.542335 1.540175 0.000000 1.219262 3.591210 1.438587 4.304909 1.411366 2.518850 3.054606 3.051659 4.478473 4.476476 4.821698 2.483315 2.854599 5.110049 5.109836 5.906711 5.908589 0.000000 3.639594 1.214254 2.884811 2.539044 1.445385 4.399050 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5.172932 7.244735 5.822317 7.231242 3.741395 4.232451 5.040362 2.531338 2.502933 4.359360 3.841465 1.779259 0.000000 5.540291 9.516092 5.447459 8.895215 7.412189 3.972157 3.518888 3.516684 2.190152 2.191614 1.107076 6.470015 7.791015 9.618710 10.023904 11.026766 11.301661 6.007822 8.266047 6.397342 8.226881 4.099671 3.851235 4.361161 4.360302 3.843163 2.534850 2.498500 2.500952 2.536297 0.000000 4.079430 8.445914 4.630798 8.335911 6.193732 3.381691 2.832478 2.827290 2.179812 2.179980 1.108708 5.891686 7.068007 9.094848 9.409573 10.542895 10.674821 4.805956 7.250405 6.237629 6.792838 3.979889 2.668226 3.847545 3.841851 2.656346 2.503311 3.092667 3.092867 2.504469 1.781525 0.000000 6.074707 2.792028 4.693829 2.163334 4.127549 5.959547 7.213877 6.416802 8.459095 7.793026 8.797530 3.718484 2.663721 1.111864 3.036105 2.192361 2.840026 4.913650 2.914827 4.348434 5.032457 5.963775 7.472899 7.195896 5.774570 6.684395 9.350967 8.484808 7.788990 8.304593 9.759721 9.075536 0.000000 6.563467 4.212553 4.668390 2.156182 5.003897 5.630677 6.962078 6.142967 7.997558 7.297638 8.372256 3.471520 2.937640 1.107010 3.340809 2.220250 3.391192 5.371964 3.901004 3.437978 6.203696 5.307981 7.472226 6.914677 5.441555 6.692871 8.951403 7.798453 7.044233 7.864437 9.218179 8.858675 1.800418 0.000000 6.973149 4.074420 5.209951 2.147683 5.190534 6.350859 6.999982 7.563229 8.246307 8.723401 9.217449 3.959982 3.152394 3.177140 1.109176 2.972046 2.209022 5.760067 3.975017 4.017834 6.285156 6.115633 7.447838 6.386539 7.392768 8.003459 8.859221 8.061993 8.566174 9.608590 10.113055 9.644360 3.962715 3.848971 0.000000 5.990339 2.536036 4.730324 2.163201 3.944151 6.106993 6.716054 7.219069 8.144211 8.558877 9.016793 3.761129 2.597465 3.231824 1.105008 3.353232 2.205233 4.836278 2.726525 4.465300 4.782069 6.187552 6.904937 6.205897 7.095636 7.418197 8.721787 8.203119 8.628765 9.376451 10.016819 9.243956 3.525646 4.181260 1.796481 0.000000 8.397719 4.546825 6.820542 3.357887 6.346884 8.031032 9.225967 8.630929 10.426044 9.904091 10.904003 5.609129 4.541491 2.209071 3.412572 1.103560 2.227340 7.185270 4.977608 5.798761 7.192384 7.829607 9.602143 9.031545 7.970871 9.017353 11.297368 10.286578 9.731477 10.465155 11.810549 11.293146 2.444809 2.735851 4.018274 4.211232 0.000000 8.320051 5.009014 6.400992 2.812570 6.457237 7.461253 8.559953 8.269480 9.659545 9.401442 10.302379 5.033359 4.211671 2.188747 2.831009 1.106292 2.198520 7.058525 5.098300 4.827077 7.555714 7.067071 9.097959 8.231126 7.710047 8.821199 10.497087 9.368270 9.087660 10.089256 11.140589 10.823421 3.089994 2.453147 2.965481 3.892678 1.791653 0.000000 8.511972 4.451737 6.984203 3.353296 6.372013 8.278656 9.107402 9.273928 10.415841 10.557863 11.231411 5.745067 4.586157 3.399469 2.221360 2.225796 1.103844 7.289856 4.969273 5.970342 7.169756 8.116056 9.448836 8.614047 8.907577 9.621457 11.092810 10.286181 10.432938 11.320518 12.169306 11.593135 3.901260 4.270324 2.434436 2.793763 2.732450 2.485812 0.000000 7.419998 2.963654 6.223198 2.924164 5.147510 7.645151 8.554523 8.463019 9.953504 9.873214 10.605606 5.170224 3.821600 2.789827 2.178811 2.185838 1.104110 6.253596 3.760938 5.799841 5.752707 7.685855 8.734820 8.222741 8.057892 8.648770 10.664345 9.990666 9.904323 10.537086 11.611001 10.832474 2.774856 3.864312 3.065556 2.373799 2.472323 3.093974 1.795557 0.000000 5.186384 5.572210 2.906039 3.559325 4.838566 2.971056 4.209766 3.703069 4.867443 4.436307 5.342580 2.186227 3.220189 4.036728 4.867100 5.262772 5.865602 4.255946 4.506942 1.106089 6.292039 2.179545 5.045191 4.244547 3.350222 4.618796 5.854378 4.464930 3.966338 5.236565 6.056046 6.065609 4.593000 3.462884 4.921562 5.388285 6.079424 5.184147 6.669976 6.443550 0.000000 5.064053 5.652088 2.825993 3.700180 4.803943 2.878046 3.516292 4.184714 4.286606 4.843427 5.248340 2.181094 3.280281 4.723442 4.606419 5.741771 5.922016 4.169715 4.547753 1.105250 6.249730 2.138536 4.424292 3.109055 4.287554 4.993483 5.055870 3.844624 4.477872 5.851914 5.974110 5.952293 5.378075 4.490171 4.394524 4.938194 6.733135 5.617020 6.585638 6.562434 1.789817 0.000000 5.718195 4.846560 3.397206 2.296238 4.740499 4.016249 4.995013 5.086149 5.925355 5.998539 6.696613 2.107252 2.519002 3.111170 3.323738 4.013851 4.399534 4.576421 3.988039 1.101758 6.200064 3.414987 5.746384 4.665672 4.828637 5.833043 6.759448 5.550211 5.628478 6.868941 7.476324 7.336135 3.947541 2.861979 3.192855 3.973320 4.995908 3.837947 5.075433 5.133334 1.792158 1.799877 0.000000 2.682014 3.541615 4.058396 5.659267 2.128484 5.082314 5.624277 5.103343 6.955493 6.545858 6.986727 4.754184 4.450043 6.087976 6.294003 7.281549 6.981760 2.730532 3.226871 6.238466 1.102404 5.998047 5.020447 5.985792 5.130651 4.412375 7.503271 7.676155 7.289011 6.846929 8.068312 6.566170 5.397500 6.557181 7.161824 5.724035 7.675798 8.150682 7.974628 6.476439 6.584371 6.761445 6.749953 0.000000 3.794695 2.253007 4.487793 4.899740 2.086861 5.818966 6.350359 6.225243 7.833507 7.733580 8.155354 4.726254 3.959796 5.398401 5.150267 6.307501 5.714281 3.351074 2.498772 6.215404 1.099574 6.577788 5.882499 6.414503 6.199409 5.748720 8.355639 8.427779 8.328586 8.196938 9.261296 7.867861 4.730484 6.131800 6.070672 4.423305 6.697523 7.239735 6.611894 5.085312 6.779533 6.770902 6.461013 1.810764 0.000000 2.696845 3.571413 4.074525 5.652825 2.126612 5.134316 5.267366 5.595025 6.707118 6.966950 7.080169 4.749073 4.440952 6.456835 5.969492 7.498388 6.880743 2.740873 3.236648 6.221886 1.102263 6.052562 4.587055 5.353371 5.886007 4.977896 7.057044 7.446099 7.688414 7.476562 8.169095 6.659530 5.977231 7.062950 6.689114 5.179543 8.060316 8.297736 7.745252 6.441784 6.818054 6.519816 6.699973 1.785616 1.812771 0.000000 0.6077857 0.1749280 0.1496524 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= 252 253 253 253 253 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 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 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 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 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 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 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= 15576 NPrTT= 78331 LenC2= 13753 LenP2D= 43277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.04D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -937.646895401300 -937.338873557096 0.308021844204 -937.986989859103 -0.648116302007 -938.057019687362 -0.070029828259 -938.160848425201 -0.103828737839 -938.176980268906 -0.016131843704 -938.178653812742 -0.001673543836 -938.178891281296 -0.000237468554 -938.178907814399 -0.000016533103 -938.178938671939 -0.000030857540 -938.178938475183 0.000000196756 -938.178939154501 -0.000000679318 -938.178939926692 -0.000000772191 -938.178940118693 -0.000000192001 -938.178940122319 -0.000000003626 -938.178940122771 -0.000000000452 -938.178940122835 -0.000000000065 -938.178940122825 0.000000000010 -938.178940123 18 9.340438296465e+02 -5.813721587286e+03 2.127541485879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.24897614e-01 1.07672719e+00 -4.17643629e-02 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 8 8 7 7 7 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 0.049950049 -0.042306447 0.001405606 -0.073921936 -0.028123498 0.000508438 -0.006412107 0.003675283 -0.000256753 0.002713723 -0.024860448 0.000984005 0.006684458 0.002109827 0.001354369 -0.006973472 -0.004359482 0.000132857 0.000837592 -0.006106858 0.005219313 0.001018363 -0.006455366 -0.004717308 0.005030621 0.000333277 0.007395564 0.005229906 -0.000217645 -0.007250705 0.007333375 -0.000416656 0.000030913 0.016873506 -0.013898692 0.000493187 -0.011183820 0.010045654 -0.000450276 -0.000582100 0.014257713 -0.004663737 -0.000364994 0.014632910 0.003587367 -0.006529737 -0.009339391 -0.007496193 -0.006621554 -0.008767903 0.008054603 -0.043793162 0.039294896 -0.001180265 0.071089919 0.021203365 -0.000246833 -0.005580555 0.019046324 -0.000871415 -0.002281389 -0.000431009 0.003343295 0.004923727 -0.019596288 0.000766284 -0.000082677 0.006203824 -0.002664751 -0.002043474 0.002941910 0.000749614 -0.002051415 0.002891223 -0.001015227 -0.000223149 0.006406996 0.002228838 0.000075794 -0.000029669 0.000446642 -0.000518503 0.002683966 -0.001359010 -0.000520681 0.002781506 0.001116844 0.000068300 -0.000066525 -0.000431454 0.001170998 0.000967266 -0.000017431 -0.001349884 -0.000544220 -0.000009973 0.003084404 0.000866077 0.002514678 -0.002476082 -0.002061751 -0.002316928 -0.002525146 -0.001898347 0.002443964 0.003090244 0.000670854 -0.002570075 0.001032907 0.002903692 0.001513054 -0.002266788 0.002904795 -0.001680261 -0.002269122 0.003003196 0.001430264 0.001015757 0.002732011 -0.001637788 -0.005029572 0.000270620 -0.000013105 0.000059331 -0.001230608 -0.001124620 0.000066215 -0.001211061 0.001319802 0.000871229 -0.000215279 -0.001083553 0.002647510 0.005637822 -0.002199742 0.000733394 0.003672134 -0.001782093 0.073921936 0.013010136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.205507125810 -938.205551756033 -0.000044630223 -938.205919674179 -0.000367918146 -938.205915101049 0.000004573131 -938.205921249010 -0.000006147962 -938.205921250116 -0.000000001105 -938.205921367435 -0.000000117319 -938.205921404716 -0.000000037281 -938.205921405374 -0.000000000658 -938.205921405462 -0.000000000087 -938.205921405534 -0.000000000073 -938.205921406 11 9.334999125803e+02 -5.772889842898e+03 2.107302404606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739994 -18.734266 -14.063389 -14.053016 -13.987271 -10.034789 -10.001854 -9.972534 -9.949090 -9.936436 -9.919133 -9.912212 -9.908056 -9.905944 -9.895885 -9.895763 -9.893002 -9.892726 -9.891837 -9.889359 -9.883733 -0.978778 -0.943686 -0.889400 -0.853557 -0.840804 -0.759249 -0.733106 -0.693068 -0.684545 -0.672604 -0.655961 -0.646634 -0.628371 -0.591564 -0.570092 -0.554824 -0.552151 -0.516250 -0.514947 -0.511720 -0.489774 -0.468537 -0.440513 -0.434334 -0.424029 -0.419136 -0.409095 -0.401270 -0.393779 -0.392080 -0.388278 -0.370187 -0.369038 -0.366521 -0.364491 -0.359104 -0.354442 -0.349927 -0.341664 -0.339088 -0.336143 -0.332336 -0.328503 -0.317961 -0.304377 -0.303968 -0.296265 -0.292554 -0.283090 -0.281983 -0.274710 -0.274095 -0.263015 -0.227985 -0.226125 -0.205333 -0.198286 -0.159794 -0.064462 -0.031321 0.056383 0.061993 0.071843 0.086549 0.089657 0.093311 0.096275 0.101178 0.110049 0.111812 0.112910 0.115576 0.118987 0.121778 0.127218 0.128369 0.131217 0.135127 0.144355 0.155523 0.161742 0.166675 0.168449 0.171956 0.174444 0.179210 0.181775 0.182646 0.189851 0.192665 0.195416 0.199481 0.205036 0.207489 0.208119 0.211669 0.214595 0.215613 0.220201 0.222421 0.223698 0.230289 0.235748 0.244139 0.256734 0.263670 0.268942 0.272868 0.274528 0.277972 0.285534 0.297954 0.299965 0.301875 0.304181 0.310337 0.316177 0.320989 0.326731 0.332087 0.346506 0.350732 0.355477 0.366268 0.375004 0.378128 0.388364 0.395346 0.401278 0.404723 0.410389 0.418021 0.427438 0.429129 0.431053 0.434880 0.444154 0.452062 0.463778 0.472205 0.475568 0.482491 0.487922 0.490893 0.500998 0.514627 0.518770 0.528902 0.538004 0.554186 0.562561 0.585733 0.605543 0.613528 0.647493 0.681241 0.689646 0.705774 0.718660 0.733533 0.739677 0.752225 0.761646 0.782903 0.825846 0.830320 0.852521 0.858753 0.866609 0.872769 0.886922 0.910298 0.919920 0.922787 0.927029 0.947585 0.957538 0.962382 0.994925 0.998938 1.005244 1.010271 1.020146 1.039120 1.050386 1.058928 1.065563 1.081319 1.092394 1.105613 1.110506 1.119982 1.132623 1.134210 1.144858 1.153911 1.161458 1.183216 1.192756 1.199475 1.202586 1.205026 1.221561 1.225332 1.233103 1.285934 1.303313 1.305869 1.353268 1.393093 1.409571 1.416739 1.446362 1.477261 1.584674 1.653292 1.751407 1.775756 22.348981 22.419491 22.492538 22.530143 22.570202 22.585936 22.592155 22.596401 22.600399 22.626202 22.649452 22.668263 22.672072 22.675869 22.685258 22.745123 31.497714 31.540877 31.624967 41.578084 41.593876 29.117020 29.117210 22.044993 22.044519 22.048136 15.957889 15.955698 15.956013 15.958907 15.954073 15.956912 15.958598 15.958809 15.954745 15.958322 15.958373 15.956881 15.957000 15.958467 15.957823 15.957830 2.225024 2.512109 2.147699 2.137211 1.804156 1.382168 1.564316 1.496317 1.482923 1.399450 1.651889 1.450906 1.654551 1.765491 1.653682 1.544954 1.360383 1.482500 1.392665 1.323640 1.317712 1.273768 1.235317 1.182277 1.084764 1.141975 1.369182 1.024485 1.229654 1.707453 0.988649 1.367345 1.379635 1.045885 1.681432 1.265368 1.495607 1.234936 1.744771 1.237136 1.325799 1.460384 1.492567 1.395713 1.193430 1.232972 1.293151 1.283621 1.450842 1.244915 1.134699 1.293296 1.367446 2.318676 2.094383 2.425349 1.838282 1.776829 1.903184 2.190790 2.109370 1.607451 1.314460 1.352770 1.167586 1.209487 1.309261 1.369809 1.364686 1.142510 1.128647 1.198983 1.156345 1.250118 1.394608 1.109339 1.200811 1.263966 1.436628 1.467808 1.477955 1.525656 1.279811 1.397150 1.547765 1.368136 1.392464 1.574718 1.417151 1.314562 1.424779 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0.97186 0.95973 1.14376 0.10862 0.04714 0.42347 1.15925 0.83096 0.80895 0.82341 0.93825 1.20791 0.89927 0.11557 0.36557 0.10220 1.15925 0.83093 0.82692 0.72842 0.96619 0.97231 1.13448 0.03462 0.11718 0.43182 1.17439 0.81402 0.73272 0.60130 0.76691 0.90597 0.90504 -0.04635 0.07099 0.04938 1.17427 0.81420 0.72126 0.64458 0.86448 0.93443 0.86840 0.08193 0.20327 0.13533 1.17427 0.81420 0.72100 0.64484 0.87182 0.93073 0.86535 0.09567 0.19649 0.12927 1.17430 0.81424 0.72258 0.62867 0.86750 0.89431 0.89043 0.09803 0.17340 0.13233 1.17430 0.81424 0.72252 0.62917 0.86324 0.89690 0.89227 0.08671 0.17563 0.14164 1.17430 0.81429 0.72306 0.62707 0.88848 0.91576 0.84994 0.14234 0.19956 0.05662 1.17447 0.81388 0.76646 0.34713 0.87022 0.89973 0.76320 -0.05055 -0.05467 0.20007 1.17425 0.81398 0.74253 0.41552 0.87118 0.86795 0.86997 -0.12868 -0.00821 0.25866 1.17438 0.81417 0.73313 0.64963 0.85532 0.94411 0.81385 0.08677 0.21132 0.10298 1.17438 0.81418 0.73456 0.63745 0.81155 0.94791 0.85350 0.07435 0.21776 0.12551 1.17430 0.81424 0.72629 0.62639 0.86758 0.90849 0.88096 0.11656 0.18020 0.14234 1.17430 0.81426 0.72706 0.62053 0.88100 0.91956 0.85846 0.14050 0.19925 0.11153 1.17441 0.81431 0.78678 0.17323 0.86203 0.85001 0.80005 0.04326 0.12041 0.15779 1.17453 0.81385 0.78688 0.25487 0.82641 0.91297 0.75349 0.05421 0.10745 0.18091 1.17415 0.81424 0.72275 0.71626 0.97123 0.85321 0.92058 0.28877 0.15062 0.19813 1.17423 0.81433 0.73526 0.70341 0.99587 0.73497 0.96207 0.19541 0.07423 0.21967 0.52062 0.27231 0.50881 0.22878 0.51421 0.28645 0.51425 0.28598 0.50904 0.22950 0.51435 0.28072 0.51376 0.29889 0.51377 0.29884 0.51437 0.28054 0.51502 0.28580 0.51269 0.28302 0.51309 0.26732 0.51777 0.27236 0.51812 0.27393 0.51412 0.25216 0.51394 0.26236 0.51446 0.27544 0.51470 0.26907 0.51226 0.24527 0.50697 0.25481 0.50786 0.25325 0.49950 0.20281 0.50862 0.24423 0.50356 0.22764 0.50868 0.24416 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 O O N N N 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 -0.281373 -0.269715 -0.236253 -0.251339 -0.202130 0.025620 -0.442162 -0.443645 -0.395794 -0.396628 -0.391424 0.270061 0.122854 -0.385658 -0.391157 -0.437364 -0.446466 0.217715 0.134425 -0.809950 -0.609453 0.207068 0.262407 0.199341 0.199777 0.261465 0.204931 0.187345 0.187389 0.205090 0.199184 0.204284 0.219585 0.209870 0.207954 0.233718 0.223703 0.210104 0.216237 0.242476 0.238226 0.238889 0.297692 0.247142 0.268800 0.247160 0.00000 5.92382479e-01 1.40143676e+00 -1.20811581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5057 3.5621 -0.3071 3.8794 -127.8921 -126.1154 -124.3598 0.7750 -0.0236 -0.2078 -1.7697 0.0070 1.7626 0.7750 -0.0236 -0.2078 1.2739 -43.8301 -10.0205 -2.6748 30.5312 -6.3409 -3.6665 -14.0674 -3.2863 2.1839 -7337.3054 -1803.4912 -652.7329 -103.6847 -3.7540 -17.2528 49.5832 -5.7755 53.7474 -1640.8522 -1329.5613 -415.1543 26.0841 -8.4621 -19.7209 0 -938.2059214 7.328E-9 8.549E-6 -1.3157162,0.0052381,1.3104781,0.5761678,-0.017556,-0.154507 C01 [X(C16H25N3O2)] 0.5923825 1.4014368 -0.1208116 @ 0.000005922 -0.000005703 0.000002641 0.000003911 -0.000008124 0.000015943 0.000000458 -0.000003760 -0.000000388 -0.000004185 -0.000011918 -0.000008241 0.000000683 0.000002463 0.000007848 -0.000001339 -0.000002936 -0.000008318 0.000000832 -0.000002929 -0.000001580 -0.000003514 -0.000003248 -0.000010092 0.000005009 0.000002328 -0.000014494 -0.000001296 -0.000007830 -0.000019534 0.000001233 -0.000005605 -0.000016527 0.000006010 0.000000668 0.000000005 -0.000010361 0.000009121 0.000013878 0.000000268 0.000005984 0.000017459 0.000003383 0.000008447 -0.000000115 -0.000009368 0.000003092 0.000022867 0.000030815 0.000009297 0.000006652 -0.000005917 0.000008749 0.000003457 -0.000002198 0.000004416 0.000009850 0.000000507 -0.000002434 -0.000030228 -0.000008538 0.000002228 0.000011838 0.000002058 0.000000241 -0.000005364 0.000004082 0.000002613 -0.000006240 0.000006583 0.000004684 -0.000009589 -0.000005859 -0.000006790 -0.000004464 -0.000003488 -0.000008149 -0.000002467 0.000005612 0.000001288 -0.000015510 0.000004204 -0.000000980 -0.000017794 -0.000002284 -0.000008297 -0.000014187 -0.000007059 -0.000010954 -0.000012706 0.000000253 -0.000005559 -0.000018257 -0.000001625 -0.000003915 -0.000012847 -0.000006893 0.000005590 0.000004811 0.000000698 -0.000002370 -0.000000281 0.000003972 0.000009467 0.000007745 -0.000001508 0.000008233 0.000009566 -0.000004064 -0.000000740 0.000013376 -0.000000580 -0.000000448 0.000008045 0.000001102 0.000004182 0.000015499 -0.000005018 0.000005176 0.000018048 0.000000393 -0.000002010 0.000001758 0.000009008 0.000004315 -0.000002950 -0.000003223 0.000000245 0.000003884 -0.000006991 -0.000002873 0.000010085 -0.000002542 -0.000000322 0.000014635 0.000000855 0.000005068 0.000012281 266.19009999999986 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208451 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25206.inp" -scrdir="/scratch/" chk=000208451-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 000208451 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000058 0.066325 0.025405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.8815884464 260 604 260 79 79 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 0 266.19009999999986 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675150 0.000000 2.359965 4.133283 0.000000 5.571004 2.876588 3.750724 0.000000 2.327498 2.348569 2.401608 3.760210 0.000000 2.804341 5.637979 1.509045 4.997778 3.771582 0.000000 3.021079 6.451659 2.549562 6.004962 4.433637 1.549990 0.000000 3.007135 6.301700 2.538377 5.932544 4.345933 1.550172 2.570116 0.000000 4.299114 7.940557 3.897613 7.273966 5.916564 2.536770 1.549720 2.991567 0.000000 4.291557 7.819025 3.889750 7.212107 5.851687 2.536887 2.994880 1.548570 2.552241 0.000000 4.444377 8.437739 4.404221 7.952037 6.310432 2.969083 2.559580 2.555921 1.547438 1.547798 0.000000 3.638598 3.665062 1.410164 2.456062 2.787951 2.544381 3.617648 3.610064 4.868985 4.861446 5.505375 0.000000 4.141796 2.425628 2.438851 1.429326 2.450024 3.824661 4.811758 4.749703 6.169312 6.119474 6.789296 1.393079 0.000000 6.364927 3.317282 4.640190 1.499051 4.512944 5.822244 7.040592 6.460375 8.229963 7.740152 8.701043 3.430245 2.486874 0.000000 6.422225 3.046362 4.826026 1.504214 4.436453 6.122338 6.894565 7.201419 8.229968 8.484371 9.068731 3.625822 2.515676 2.455921 0.000000 7.729430 4.079181 6.019192 2.390647 5.725799 7.218666 8.341385 7.959209 9.543760 9.210889 10.123409 4.737011 3.700661 1.543594 2.431675 0.000000 7.546863 3.492945 6.047517 2.422414 5.393733 7.377439 8.286952 8.293821 9.614425 9.617599 10.343170 4.838464 3.615684 2.413811 1.548632 1.550833 0.000000 1.266784 3.658986 1.418931 4.304338 1.408455 2.495579 3.118143 3.074162 4.554153 4.524998 4.904823 2.472403 2.875126 5.134180 5.192201 6.482604 6.319554 0.000000 3.660340 1.271826 2.863010 2.493601 1.430512 4.369481 5.212342 5.099529 6.684697 6.596738 7.194459 2.485807 1.470900 3.234129 3.107008 4.332974 3.970537 2.520210 0.000000 4.881948 4.935489 2.523145 2.877475 4.298433 2.937681 3.966732 4.033986 4.871039 4.922579 5.599347 1.510983 2.511123 3.726889 4.027534 4.865538 5.204204 3.843207 3.871551 0.000000 2.718886 2.796898 3.740499 4.995896 1.480277 4.944607 5.400994 5.296730 6.850186 6.769752 7.123345 4.267857 3.817713 5.613960 5.453473 6.706494 6.230105 2.450942 2.504700 5.777982 0.000000 3.871776 6.053607 2.093317 4.859326 4.493186 1.103147 2.149309 2.146410 2.729964 2.725951 3.284009 2.538846 3.927965 5.647072 6.026816 6.981472 7.271044 3.376331 4.798457 2.318115 5.797733 0.000000 2.362875 6.361521 2.826041 6.410589 4.163251 2.178348 1.103293 2.838620 2.188348 3.405809 2.842981 4.089719 5.098961 7.441684 7.232048 8.760518 8.598613 2.855490 5.186757 4.752032 4.864122 3.065041 0.000000 3.551964 6.328578 2.760478 5.709933 4.531848 2.187312 1.107700 3.523799 2.196042 3.992088 3.520664 3.518096 4.631984 6.906443 6.413858 8.074425 7.886178 3.411769 5.130176 3.758400 5.561777 2.488034 1.785707 0.000000 3.528701 6.063706 2.740311 5.577907 4.381877 2.186555 3.523176 1.107612 3.990200 2.194403 3.517697 3.502654 4.519430 5.865417 6.959231 7.390002 7.895906 3.340031 4.930935 3.876946 5.385417 2.484041 3.842804 4.353138 0.000000 2.349066 6.210800 2.820942 6.346487 4.072946 2.180693 2.838419 1.103243 3.398242 2.184936 2.833997 4.088192 5.044614 6.881310 7.541519 8.390493 8.611928 2.811805 5.076069 4.814341 4.750015 3.064464 2.661365 3.844874 1.786336 0.000000 4.824486 8.605871 4.718366 8.062803 6.544077 3.496485 2.182477 3.993634 1.106683 3.514340 2.192777 5.706184 6.946829 9.115411 8.895353 10.382105 10.335575 5.214878 7.379844 5.747640 7.357633 3.746263 2.504129 2.533061 5.037109 4.221989 0.000000 5.091470 8.253790 4.190971 7.191366 6.420933 2.820572 2.190608 3.410842 1.110752 2.832534 2.180901 4.889349 6.250337 8.125984 8.160459 9.377639 9.537093 5.118002 6.988791 4.547137 7.507714 2.554619 3.102682 2.506870 4.227938 4.084504 1.778841 0.000000 5.082725 8.129151 4.180379 7.123083 6.356023 2.817715 3.409885 2.190235 2.830987 1.110718 2.181132 4.878386 6.196013 7.605022 8.424490 9.021215 9.537407 5.088395 6.898268 4.601473 7.428930 2.546867 4.087587 4.224413 2.508217 3.100741 3.840821 2.658504 0.000000 4.814849 8.415069 4.708353 7.968030 6.445283 3.497402 3.998341 2.182791 3.514417 1.106658 2.193288 5.695944 6.872067 8.351114 9.295392 9.855801 10.341399 5.172932 7.244736 5.822318 7.231242 3.741396 4.232452 5.040362 2.531338 2.502933 4.359360 3.841466 1.779259 0.000000 5.540291 9.516091 5.447459 8.895215 7.412188 3.972156 3.518887 3.516683 2.190152 2.191613 1.107076 6.470015 7.791014 9.618710 10.023904 11.026766 11.301661 6.007822 8.266046 6.397342 8.226881 4.099671 3.851235 4.361161 4.360302 3.843163 2.534850 2.498500 2.500951 2.536297 0.000000 4.079431 8.445914 4.630799 8.335912 6.193732 3.381691 2.832478 2.827290 2.179812 2.179979 1.108708 5.891686 7.068007 9.094848 9.409573 10.542895 10.674821 4.805955 7.250405 6.237629 6.792838 3.979890 2.668226 3.847545 3.841850 2.656346 2.503312 3.092667 3.092866 2.504468 1.781525 0.000000 6.074706 2.792029 4.693828 2.163334 4.127549 5.959547 7.213877 6.416802 8.459095 7.793026 8.797529 3.718483 2.663721 1.111864 3.036105 2.192361 2.840027 4.913650 2.914828 4.348434 5.032458 5.963774 7.472899 7.195896 5.774569 6.684395 9.350967 8.484808 7.788990 8.304593 9.759721 9.075536 0.000000 6.563467 4.212554 4.668390 2.156182 5.003898 5.630677 6.962079 6.142968 7.997559 7.297639 8.372256 3.471520 2.937640 1.107011 3.340809 2.220251 3.391192 5.371965 3.901004 3.437979 6.203696 5.307981 7.472226 6.914678 5.441555 6.692872 8.951403 7.798454 7.044233 7.864438 9.218179 8.858675 1.800418 0.000000 6.973149 4.074420 5.209950 2.147683 5.190534 6.350859 6.999983 7.563229 8.246307 8.723402 9.217449 3.959982 3.152394 3.177140 1.109175 2.972046 2.209021 5.760067 3.975017 4.017834 6.285156 6.115633 7.447839 6.386540 7.392768 8.003460 8.859221 8.061994 8.566174 9.608590 10.113055 9.644360 3.962715 3.848971 0.000000 5.990339 2.536036 4.730324 2.163201 3.944151 6.106994 6.716054 7.219070 8.144211 8.558878 9.016793 3.761129 2.597465 3.231824 1.105009 3.353232 2.205233 4.836278 2.726525 4.465301 4.782069 6.187552 6.904937 6.205898 7.095637 7.418197 8.721787 8.203120 8.628765 9.376452 10.016819 9.243956 3.525646 4.181260 1.796481 0.000000 8.397719 4.546826 6.820542 3.357887 6.346885 8.031032 9.225968 8.630929 10.426045 9.904092 10.904003 5.609129 4.541491 2.209072 3.412573 1.103561 2.227341 7.185271 4.977608 5.798762 7.192385 7.829607 9.602143 9.031546 7.970872 9.017354 11.297369 10.286578 9.731477 10.465156 11.810549 11.293146 2.444809 2.735852 4.018274 4.211233 0.000000 8.320051 5.009014 6.400992 2.812570 6.457238 7.461253 8.559954 8.269480 9.659546 9.401443 10.302379 5.033359 4.211671 2.188747 2.831009 1.106292 2.198521 7.058525 5.098300 4.827077 7.555714 7.067071 9.097959 8.231127 7.710047 8.821199 10.497088 9.368270 9.087660 10.089257 11.140589 10.823421 3.089994 2.453147 2.965481 3.892678 1.791653 0.000000 8.511972 4.451738 6.984203 3.353296 6.372013 8.278657 9.107403 9.273929 10.415842 10.557864 11.231412 5.745068 4.586158 3.399470 2.221361 2.225796 1.103845 7.289856 4.969273 5.970342 7.169757 8.116056 9.448837 8.614047 8.907578 9.621457 11.092810 10.286181 10.432938 11.320519 12.169306 11.593136 3.901261 4.270324 2.434436 2.793763 2.732451 2.485812 0.000000 7.419998 2.963654 6.223197 2.924164 5.147510 7.645151 8.554523 8.463019 9.953504 9.873214 10.605605 5.170223 3.821600 2.789827 2.178811 2.185838 1.104110 6.253596 3.760938 5.799840 5.752707 7.685855 8.734820 8.222741 8.057892 8.648770 10.664345 9.990666 9.904323 10.537086 11.611000 10.832474 2.774856 3.864311 3.065556 2.373799 2.472323 3.093974 1.795556 0.000000 5.186384 5.572210 2.906039 3.559325 4.838566 2.971056 4.209766 3.703070 4.867443 4.436308 5.342580 2.186227 3.220188 4.036728 4.867100 5.262772 5.865602 4.255947 4.506941 1.106089 6.292039 2.179545 5.045192 4.244547 3.350223 4.618796 5.854378 4.464930 3.966339 5.236566 6.056046 6.065610 4.592999 3.462884 4.921562 5.388285 6.079424 5.184147 6.669976 6.443549 0.000000 5.064054 5.652088 2.825993 3.700180 4.803943 2.878046 3.516293 4.184714 4.286606 4.843427 5.248339 2.181094 3.280281 4.723442 4.606419 5.741772 5.922016 4.169715 4.547753 1.105250 6.249730 2.138536 4.424293 3.109055 4.287554 4.993483 5.055870 3.844624 4.477872 5.851914 5.974109 5.952293 5.378075 4.490171 4.394525 4.938194 6.733136 5.617021 6.585639 6.562434 1.789817 0.000000 5.718195 4.846560 3.397206 2.296238 4.740499 4.016249 4.995013 5.086149 5.925356 5.998539 6.696613 2.107252 2.519002 3.111170 3.323738 4.013852 4.399534 4.576421 3.988039 1.101757 6.200064 3.414986 5.746384 4.665672 4.828637 5.833043 6.759448 5.550211 5.628478 6.868941 7.476324 7.336135 3.947540 2.861978 3.192855 3.973321 4.995908 3.837947 5.075433 5.133333 1.792157 1.799878 0.000000 2.682014 3.541614 4.058397 5.659267 2.128484 5.082314 5.624277 5.103343 6.955493 6.545858 6.986727 4.754184 4.450043 6.087975 6.294002 7.281549 6.981760 2.730533 3.226870 6.238466 1.102404 5.998048 5.020447 5.985793 5.130651 4.412375 7.503271 7.676156 7.289011 6.846930 8.068312 6.566171 5.397500 6.557181 7.161824 5.724034 7.675798 8.150682 7.974628 6.476439 6.584371 6.761445 6.749953 0.000000 3.794694 2.253007 4.487793 4.899741 2.086862 5.818966 6.350359 6.225243 7.833507 7.733580 8.155353 4.726255 3.959796 5.398400 5.150267 6.307501 5.714281 3.351074 2.498772 6.215404 1.099574 6.577788 5.882499 6.414503 6.199409 5.748720 8.355638 8.427779 8.328585 8.196938 9.261295 7.867861 4.730484 6.131800 6.070672 4.423305 6.697523 7.239735 6.611894 5.085312 6.779533 6.770902 6.461013 1.810764 0.000000 2.696844 3.571413 4.074525 5.652826 2.126612 5.134316 5.267366 5.595025 6.707118 6.966950 7.080169 4.749073 4.440953 6.456835 5.969492 7.498388 6.880743 2.740873 3.236648 6.221886 1.102264 6.052562 4.587054 5.353371 5.886007 4.977896 7.057043 7.446098 7.688413 7.476562 8.169094 6.659529 5.977231 7.062951 6.689114 5.179542 8.060317 8.297736 7.745253 6.441785 6.818054 6.519816 6.699972 1.785616 1.812772 0.000000 C16H25N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:20,21,11,9,10,16,17,7,8,14,15,12,6,13,19,18,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:12.3,14.3,15.3,16.3,20.1,21.1/rA:46O1O1NNNCCCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3;s4s12;s4;s4;s14;s15s16;s1s3s5;s2s5s13;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6077857 0.1749280 0.1496524 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= 15576 NPrTT= 78331 LenC2= 13753 LenP2D= 43277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.04D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 251 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -937.669865608958 -937.780909844478 -0.111044235520 -937.915265872492 -0.134356028014 -936.964462826177 0.950803046315 -938.152039018119 -1.187576191942 -938.197219164473 -0.045180146354 -938.204399612703 -0.007180448230 -938.205502621490 -0.001103008787 -938.205572281286 -0.000069659796 -938.205577934585 -0.000005653299 -938.205819125713 -0.000241191128 -938.205819650978 -0.000000525265 -938.205819525066 0.000000125912 -938.205820086817 -0.000000561751 -938.205820127730 -0.000000040913 -938.205820130843 -0.000000003113 -938.205820131036 -0.000000000193 -938.205820131085 -0.000000000049 -938.205820131132 -0.000000000046 -938.205820131 19 9.335003273332e+02 -5.772890110467e+03 2.107302374556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542500. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.42D+02 1.30D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.94D+02 4.34D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.28D-01 4.36D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.48D-04 8.84D-04. 74 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.23D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.28D-12 8.47D-08. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 5.55D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.473 -2.161 189.258 -0.483 0.925 146.153 449.906 -14.996 344.107 -3.667 6.943 239.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.500S 2017-11-10T06:11:13.000+01:00 -18.74000 -18.73427 -14.06340 -14.05301 -13.98727 -10.03480 -10.00186 -9.97254 -9.94908 -9.93645 -9.91913 -9.91222 -9.90805 -9.90595 -9.89587 -9.89575 -9.89299 -9.89271 -9.89181 -9.88936 -9.88374 -0.97878 -0.94369 -0.88940 -0.85356 -0.84080 -0.75923 -0.73310 -0.69307 -0.68455 -0.67260 -0.65596 -0.64664 -0.62837 -0.59156 -0.57009 -0.55482 -0.55215 -0.51625 -0.51495 -0.51172 -0.48977 -0.46853 -0.44050 -0.43434 -0.42404 -0.41912 -0.40909 -0.40127 -0.39378 -0.39208 -0.38828 -0.37019 -0.36904 -0.36652 -0.36449 -0.35911 -0.35444 -0.34993 -0.34167 -0.33908 -0.33614 -0.33234 -0.32850 -0.31797 -0.30438 -0.30397 -0.29627 -0.29256 -0.28309 -0.28198 -0.27471 -0.27410 -0.26301 -0.22799 -0.22613 -0.20533 -0.19829 -0.15980 -0.06446 -0.03132 0.05638 0.06201 0.07185 0.08656 0.08965 0.09331 0.09628 0.10118 0.11005 0.11181 0.11291 0.11558 0.11899 0.12177 0.12721 0.12838 0.13122 0.13513 0.14436 0.15552 0.16174 0.16667 0.16844 0.17195 0.17444 0.17921 0.18178 0.18264 0.18984 0.19267 0.19542 0.19949 0.20504 0.20748 0.20811 0.21165 0.21459 0.21562 0.22017 0.22242 0.22370 0.23030 0.23573 0.24414 0.25672 0.26366 0.26892 0.27286 0.27452 0.27798 0.28552 0.29795 0.29995 0.30188 0.30417 0.31033 0.31619 0.32100 0.32675 0.33209 0.34648 0.35071 0.35548 0.36631 0.37497 0.37813 0.38835 0.39534 0.40126 0.40472 0.41039 0.41801 0.42743 0.42914 0.43106 0.43488 0.44415 0.45208 0.46377 0.47221 0.47557 0.48248 0.48790 0.49088 0.50097 0.51463 0.51875 0.52889 0.53800 0.55418 0.56256 0.58576 0.60553 0.61350 0.64756 0.68123 0.68966 0.70578 0.71865 0.73351 0.73968 0.75227 0.76165 0.78291 0.82584 0.83034 0.85253 0.85878 0.86660 0.87277 0.88693 0.91028 0.91990 0.92280 0.92705 0.94758 0.95753 0.96239 0.99490 0.99895 1.00525 1.01027 1.02015 1.03913 1.05039 1.05892 1.06556 1.08132 1.09240 1.10561 1.11051 1.12001 1.13261 1.13421 1.14485 1.15391 1.16146 1.18322 1.19274 1.19947 1.20259 1.20502 1.22156 1.22534 1.23311 1.28592 1.30332 1.30586 1.35326 1.39308 1.40956 1.41674 1.44636 1.47727 1.58465 1.65329 1.75139 1.77575 22.34898 22.41949 22.49255 22.53014 22.57020 22.58593 22.59215 22.59641 22.60041 22.62620 22.64945 22.66827 22.67208 22.67587 22.68527 22.74512 31.49771 31.54087 31.62497 41.57808 41.59387 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 O O N N N 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 -0.281323 -0.269644 -0.236209 -0.251255 -0.202029 0.026155 -0.442159 -0.443748 -0.396028 -0.396840 -0.391020 0.269954 0.122907 -0.385917 -0.390857 -0.437250 -0.446727 0.217504 0.134378 -0.809971 -0.609485 0.206878 0.262365 0.199338 0.199791 0.261426 0.204956 0.187344 0.187386 0.205122 0.199147 0.204167 0.219677 0.209877 0.207862 0.233685 0.223723 0.210095 0.216254 0.242531 0.238230 0.238891 0.297691 0.247134 0.268820 0.247173 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 O O N N N C C C C C C C C C C C C C C C C -0.281323 -0.269644 -0.236209 -0.251255 -0.202029 0.233033 0.019545 0.017469 -0.003728 -0.004333 0.012295 0.269954 0.122907 0.043637 0.050690 -0.003432 0.012058 0.217504 0.134378 -0.035159 0.153642 0.00000 6.10549238e-01 -1.39884922e+00 1.38217888e-03 2.67472706e+02 -2.16141204e+00 1.89258181e+02 -4.83302052e-01 9.25460992e-01 1.46153274e+02 -14.1661 -8.0355 -0.0007 -0.0004 0.0004 6.8857 30.3066 32.8690 44.6994 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 28.7430 32.6850 44.2868 63.2101 73.1432 87.4038 107.1854 116.3677 153.8357 172.4069 185.4712 208.8381 217.8226 222.9742 251.0362 256.2328 279.0503 296.2241 333.3698 344.8306 379.2674 386.0247 393.9432 423.9361 431.0881 447.8067 460.2863 473.5975 486.0058 561.8338 574.6998 598.6949 613.3765 669.6300 716.1318 720.0861 755.4889 785.4405 790.6022 811.2440 840.8567 853.3621 863.3552 890.4474 898.4048 909.2284 912.8737 920.5464 921.0209 957.3260 972.7462 1006.2383 1037.8941 1042.7970 1045.0234 1047.4787 1057.0473 1059.6514 1075.0921 1091.4066 1108.0196 1109.3649 1120.2751 1128.6454 1146.7349 1150.1913 1162.3550 1176.5337 1195.1364 1224.9225 1234.0861 1240.2781 1247.5380 1259.0695 1263.2246 1285.4284 1297.4145 1306.0415 1311.6668 1316.4758 1329.8375 1330.1944 1333.6079 1335.1292 1339.7548 1342.7258 1345.5032 1369.4546 1377.0219 1406.3420 1431.7377 1449.1029 1463.0226 1463.5969 1465.3253 1467.4193 1472.2314 1474.2463 1474.5379 1477.1474 1480.1467 1487.3594 1489.5712 1495.5814 1557.3619 1599.0165 1616.0743 2940.1872 2957.3709 2959.7306 2961.2062 2976.5556 2977.1434 2992.7156 2995.2320 2997.3521 3011.3303 3013.5707 3017.6095 3030.6454 3033.8686 3039.0762 3042.0809 3047.1155 3060.4260 3072.4868 3073.7322 3083.9885 3090.0343 3094.3061 3102.2059 3139.5387 3.5512 3.2688 3.2484 3.9505 3.2030 3.3341 3.3756 1.0449 3.5235 3.6423 4.8554 3.1569 1.8165 4.1352 2.4882 2.3524 2.3142 1.2603 2.0596 2.6789 4.1358 4.9627 6.4692 4.8256 3.5570 4.1693 3.4069 6.2723 1.7059 1.9250 4.6529 4.5470 6.1484 3.4670 3.6658 8.8247 9.2064 2.4643 1.4697 2.7416 2.0147 1.8372 1.9160 1.9187 1.6145 2.1951 3.2798 1.7216 1.6835 2.4206 1.6796 2.9746 1.9103 1.9730 2.3319 1.4825 2.1039 1.1787 1.3845 3.3527 2.6133 4.9297 1.8050 1.3152 2.4199 1.3597 2.0963 3.3447 1.5866 1.4072 1.3045 2.2410 1.4772 1.2855 1.3981 4.1199 1.3656 1.3095 1.2508 1.7282 1.3260 1.3335 2.7480 1.4709 1.4551 1.4519 1.4573 1.7026 1.3003 1.6471 1.6396 1.1025 1.0921 1.0874 1.0882 1.0930 1.0836 1.0555 1.0860 1.0927 1.0904 1.0900 1.1140 1.0576 7.8241 7.1281 8.7536 1.0634 1.0671 1.0647 1.0647 1.0374 1.0611 1.0642 1.0654 1.0742 1.0329 1.0707 1.0783 1.0969 1.0938 1.0952 1.1017 1.0861 1.0980 1.1021 1.0989 1.0969 1.1062 1.0981 1.1019 1.1022 0.0017 0.0021 0.0038 0.0093 0.0101 0.0150 0.0228 0.0083 0.0491 0.0638 0.0984 0.0811 0.0508 0.1211 0.0924 0.0910 0.1062 0.0652 0.1349 0.1877 0.3505 0.4357 0.5915 0.5110 0.3895 0.4926 0.4253 0.8289 0.2374 0.3580 0.9054 0.9603 1.3629 0.9160 1.1077 2.6960 3.0960 0.8957 0.5412 1.0631 0.8393 0.7882 0.8414 0.8963 0.7677 1.0692 1.6103 0.8596 0.8414 1.3071 0.9364 1.7745 1.2124 1.2641 1.5004 0.9584 1.3850 0.7798 0.9428 2.3530 1.8903 3.5745 1.3347 0.9871 1.8749 1.0598 1.6687 2.7278 1.3352 1.2440 1.1706 2.0311 1.3545 1.2007 1.3145 4.0108 1.3544 1.3161 1.2679 1.7647 1.3816 1.3902 2.8796 1.5448 1.5388 1.5423 1.5545 1.8813 1.4526 1.9193 1.9803 1.3640 1.3772 1.3724 1.3767 1.3866 1.3837 1.3516 1.3912 1.4047 1.4075 1.4207 1.4564 1.3937 11.1805 10.7382 13.4697 5.4163 5.4987 5.4953 5.5008 5.4154 5.5414 5.6159 5.6315 5.6860 5.5183 5.7288 5.7851 5.9360 5.9318 5.9598 6.0068 5.9413 6.0594 6.1300 6.1173 6.1468 6.2229 6.1945 6.2479 6.4009 0.4396 0.0728 0.4840 0.3148 0.3759 1.0320 5.7622 0.1568 1.9572 1.6466 2.5249 1.0552 0.0866 1.9449 0.1234 1.7597 0.6015 0.9610 2.5945 9.4222 1.0523 1.1911 11.7220 21.7190 4.9324 12.4531 0.8392 0.1803 5.9858 4.4184 2.9011 6.7425 16.6207 2.9012 2.3543 4.3078 15.7260 0.7608 0.6101 1.7812 7.5646 11.6630 8.0264 6.6161 17.1349 5.5717 1.7997 0.1863 2.2896 3.9525 8.3400 40.9680 15.4800 3.7257 1.4806 1.1538 3.0113 2.3708 0.4668 20.7723 0.3986 24.4510 1.4546 0.0261 12.2612 3.0786 3.0610 28.3995 0.1890 37.9104 10.6364 18.6105 6.8659 0.6418 12.6723 128.8478 3.9171 0.9131 2.9366 136.9084 2.1696 2.0348 50.8004 5.2929 6.8790 0.4892 0.1582 16.4631 33.2505 16.7607 135.1759 6.9517 11.3606 5.6295 5.8407 7.0532 11.0590 11.1648 15.2079 5.4924 14.3717 7.5671 21.3840 12.0071 438.2739 319.7648 196.5794 70.9167 66.7932 25.3621 49.8453 40.9124 27.6613 49.2672 22.2802 11.2761 29.5380 56.4441 56.2063 61.4723 61.8075 17.8432 54.9717 3.5519 12.9117 32.7797 0.9657 40.3547 57.2784 0.3479 16.9187 1.1050 8 8 7 7 7 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 0.02 0.01 -0.10 0.02 0.04 0.09 0.00 0.02 -0.06 -0.01 0.05 -0.04 0.01 0.03 -0.03 -0.01 0.00 -0.01 0.03 -0.05 0.01 -0.05 0.04 0.01 0.02 -0.08 0.09 -0.07 0.02 0.08 -0.02 -0.04 0.10 -0.01 0.03 -0.08 -0.01 0.04 -0.04 0.08 -0.10 -0.02 -0.08 0.12 0.05 0.09 -0.17 0.02 -0.04 -0.07 0.12 0.01 0.02 -0.07 0.01 0.04 0.01 -0.02 0.04 -0.14 0.03 0.03 -0.02 -0.03 0.00 0.03 0.05 -0.06 -0.02 0.06 -0.08 0.00 -0.09 0.09 0.00 -0.03 0.04 -0.03 0.05 -0.12 0.10 0.00 -0.08 0.12 -0.09 0.02 0.12 -0.10 0.04 0.09 -0.04 -0.06 0.15 0.00 -0.05 0.07 0.05 -0.15 0.05 0.17 -0.11 -0.11 -0.06 0.22 -0.06 -0.17 0.20 0.17 0.12 -0.31 0.08 0.16 -0.15 -0.08 -0.04 -0.07 0.13 -0.11 -0.12 0.24 -0.08 -0.01 -0.13 0.02 0.07 -0.11 -0.02 0.06 -0.21 0.06 0.02 -0.03 0.03 0.04 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.04 -0.01 -0.02 -0.07 0.00 -0.01 -0.09 0.00 -0.03 0.01 -0.01 -0.01 -0.05 0.00 0.00 -0.08 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