Gaussian 09 GINC-KIMIK2075 CBGUSER 000187077 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:21,13,12,20,17,18,7,14,9,11,16,15,5,19,10,6,8,4,3,2,1/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.3/rA:46ONCCCCCC3CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s6;s3;s5;s2;s11;s8;s10;s14s15;s1s16;s17s19;s15;s4;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6816.inp" -scrdir="/scratch/" chk=000187077.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187077 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 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 21 21 19 46 4 9 14 5 7 8 12 5 6 22 13 23 10 11 24 9 25 26 10 16 27 28 17 15 29 30 31 32 33 34 35 36 18 37 38 18 21 19 39 20 40 41 20 42 43 44 45 1.3783 0.9863 1.4931 1.4987 1.4958 1.5567 1.5534 1.5282 1.5379 1.5548 1.5566 1.1233 1.5294 1.1207 1.5119 1.5427 1.1308 1.5342 1.1048 1.1067 1.4127 1.4033 1.1117 1.1138 1.4061 1.5053 1.1127 1.1103 1.0951 1.0955 1.096 1.0967 1.096 1.0953 1.5026 1.1143 1.1133 1.3406 1.4975 1.3986 1.0856 1.3921 1.092 1.0863 1.401 1.0858 1.101 1.0978 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 9 5 5 5 7 7 8 2 2 2 5 5 6 3 3 3 4 4 13 4 4 4 10 10 11 3 3 3 9 9 25 3 3 10 2 2 2 7 7 27 6 6 8 6 6 6 15 15 29 3 3 3 31 31 32 5 5 5 34 34 35 2 2 2 18 18 37 11 11 18 8 8 19 10 10 20 14 14 15 1 1 16 17 17 19 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 46 9 14 14 7 8 12 8 12 12 5 6 22 6 22 22 4 13 23 13 23 23 10 11 24 11 24 24 9 25 26 25 26 26 10 16 16 7 27 28 27 28 28 8 17 17 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 18 21 21 19 39 39 20 40 40 15 41 41 16 20 20 19 42 42 43 44 45 44 45 45 111.9766 114.1416 113.4767 110.6702 106.8543 111.7433 109.8462 107.3247 109.1944 111.7 107.1277 119.2997 105.4491 108.8707 108.5474 107.1374 108.0922 113.6406 107.7955 111.9271 107.4183 107.7145 113.3805 112.5643 105.144 114.9768 104.6999 104.8152 111.2899 110.3424 109.3906 109.4515 109.8931 106.3512 121.6307 118.8601 119.4305 110.6783 107.363 112.3872 109.6136 109.796 106.8757 121.5659 118.9001 119.3733 116.3499 108.3687 108.3346 108.1352 110.1971 104.828 111.9591 111.2341 111.2995 107.133 107.4039 107.5767 112.0475 111.1191 111.5093 107.0692 107.8743 106.9642 114.7729 106.3545 108.7142 110.3336 110.4241 105.7885 122.4909 116.0578 121.4181 119.4367 120.4282 120.1348 121.9096 119.5032 118.5871 123.0625 115.2657 121.6379 122.3682 115.414 122.2177 117.608 122.1881 120.2037 110.4023 112.6666 112.0511 106.7858 107.6453 107.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 46 46 9 9 9 14 14 14 4 4 4 14 14 14 4 4 4 9 9 9 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 3 3 3 4 4 4 23 23 23 4 4 11 11 24 24 4 4 4 10 10 10 24 24 24 3 3 3 25 25 25 26 26 26 3 3 16 16 3 3 10 10 6 6 8 8 6 6 29 29 30 30 2 2 37 37 38 38 11 11 21 21 11 11 11 18 18 18 8 8 39 39 10 10 40 40 1 1 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 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 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 4 4 4 4 4 4 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 16 20 5 6 22 5 6 22 7 27 28 7 27 28 18 37 38 18 37 38 4 13 23 4 13 23 4 13 23 9 25 26 9 25 26 9 25 26 10 16 10 16 10 16 31 32 33 31 32 33 31 32 33 3 13 23 3 13 23 3 13 23 10 11 24 10 11 24 10 11 24 34 35 36 34 35 36 34 35 36 8 17 8 17 8 17 15 29 30 15 29 30 15 29 30 2 27 28 2 27 28 2 27 28 6 17 6 17 19 39 19 39 20 40 20 40 18 21 18 21 18 21 15 41 15 41 15 41 14 41 14 41 43 44 45 43 44 45 1 20 1 20 19 42 19 42 17 42 17 42 0.0053 -179.9 59.8408 -64.286 175.3398 -172.106 63.7673 -56.6069 -54.5803 -174.1796 68.579 175.9488 56.3495 -60.8919 -79.1056 158.6002 45.0971 50.7194 -71.5749 174.922 64.1492 -170.9718 -51.6745 -52.9677 71.9112 -168.7914 -177.5196 -52.6406 66.6568 -58.6547 179.6335 62.9667 61.3435 -60.3684 -177.0351 -177.4107 60.8774 -55.7893 23.6648 -159.5791 -93.1681 83.588 147.1753 -36.0687 -166.8365 -47.006 72.9422 -49.9617 69.8687 -170.183 68.5867 -171.5829 -51.6346 -64.1941 169.9136 51.8756 66.0849 -59.8074 -177.8454 -177.6105 56.4972 -61.5408 74.9111 -57.7614 -171.2972 -48.3665 178.961 65.4252 -165.5713 61.7562 -51.7796 -48.2136 71.5164 -169.2471 74.5816 -165.6884 -46.4519 -167.5572 -47.8272 71.4093 18.5916 -166.0454 150.0874 -34.5496 -95.4668 79.8962 71.1663 -50.8707 -164.0816 -60.7179 177.2451 64.0342 -175.0968 62.8662 -50.3447 53.1078 171.3448 -71.5388 175.3363 -66.4267 50.6897 -68.2207 50.0163 167.1327 -6.031 178.6275 177.231 1.8895 -177.9812 1.848 -1.1524 178.6768 -177.0242 2.8602 -1.5578 178.3266 -64.9029 117.1664 57.2568 -120.6738 171.3002 -6.6304 60.6628 -117.2458 -179.2216 2.8698 -62.63 119.4614 5.0149 -177.2067 -177.1636 0.6148 -71.8136 168.8953 48.1598 110.2317 -9.0594 -129.7949 -179.8625 0.0365 0.3079 -179.7932 0.4461 -179.6995 -179.4393 0.415 -179.7687 0.3739 0.3257 -179.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14577 LenP2D= 47623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00318 0.00383 0.00577 0.00692 0.00855 0.01027 0.01189 0.01218 0.01303 0.01379 0.01585 0.01650 0.01976 0.02011 0.02065 0.02071 0.02089 0.02108 0.02134 0.02140 0.02148 0.02854 0.03153 0.03715 0.03950 0.04184 0.04475 0.04735 0.04817 0.04867 0.04988 0.05039 0.05252 0.05278 0.05411 0.05570 0.05576 0.05673 0.05740 0.05830 0.06329 0.06532 0.06695 0.07087 0.07267 0.07522 0.08137 0.08332 0.08528 0.09010 0.09043 0.10201 0.10335 0.10718 0.11470 0.11706 0.13096 0.14415 0.15233 0.15954 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16043 0.16076 0.16152 0.16239 0.16576 0.17377 0.20055 0.21158 0.22296 0.22632 0.23632 0.24473 0.24624 0.24872 0.25190 0.25235 0.25337 0.27103 0.27611 0.28265 0.28571 0.28806 0.29521 0.29659 0.30198 0.30760 0.31046 0.31283 0.31463 0.31621 0.31723 0.32155 0.32212 0.32224 0.32326 0.32373 0.32446 0.32674 0.32958 0.33184 0.33372 0.33674 0.33945 0.34019 0.34116 0.34132 0.34161 0.34201 0.34261 0.34347 0.35020 0.35239 0.35335 0.35726 0.39072 0.41515 0.44377 0.45368 0.45555 0.47473 0.48881 0.50300 0.54784 RFO step: Lambda=-1.76274704D-07. 1 2 0.00062014 0.00000031 0.00000059 0.00000052 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 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2.93113 2.95807 2.09965 2.91982 2.09616 2.90122 2.95073 2.10647 2.90393 2.09320 2.09379 2.70402 2.67999 2.09510 2.10465 2.68349 2.89222 2.10163 2.09092 2.08953 2.09060 2.08626 2.08897 2.08675 2.09174 2.89017 2.09276 2.09872 2.57554 2.86743 2.66663 2.07391 2.65800 2.06926 2.07815 2.66484 2.06689 2.09317 2.08652 2.09486 1.92998 2.02404 2.01005 1.96570 1.85881 1.92620 1.92156 1.89380 1.88909 1.97038 1.90274 2.05672 1.84418 1.90514 1.88923 1.85867 1.89083 1.98798 1.86511 1.96762 1.85420 1.89066 1.96140 1.97328 1.81805 2.03086 1.84733 1.80685 1.95990 1.91440 1.88626 1.90502 1.91393 1.88273 2.12496 2.08081 2.07551 1.93916 1.87566 1.95945 1.91164 1.91262 1.86300 2.11825 2.09631 2.06483 2.07259 1.84524 1.89985 1.89014 1.90377 1.83777 1.95071 1.91256 1.95541 1.86642 1.88617 1.88942 1.95951 1.93695 1.93009 1.87503 1.88600 1.87295 2.02037 1.88139 1.86889 1.90197 1.92116 1.86354 2.11991 2.03961 2.12284 2.11985 2.08597 2.07735 2.14068 2.08253 2.05996 2.15825 2.04869 2.07565 2.14317 2.04381 2.09619 2.06908 2.12784 2.08625 1.93776 1.95021 1.93958 1.88416 1.86340 1.88532 -0.00007 -3.13719 0.98469 -1.19822 3.01173 -2.94998 1.15029 -0.92294 -0.88433 -2.97538 1.26443 3.03076 0.93971 -1.10366 -1.38407 2.76493 0.76544 0.99051 -1.14367 3.14002 1.09468 -2.98386 -0.89669 -0.95758 1.24706 -2.94895 3.13892 -0.93962 1.14755 -1.01321 -3.13466 1.10013 1.06038 -1.06108 -3.10948 -3.07891 1.08282 -0.96557 0.44750 -2.76111 -1.58306 1.49151 2.60619 -0.60242 -2.88459 -0.81882 1.27867 -0.85928 1.20649 -2.97920 1.23734 -2.98007 -0.88257 -1.07959 2.98715 0.91896 1.18922 -1.02722 -3.09541 -3.07759 0.98915 -1.07904 1.32919 -1.01305 -2.96243 -0.85254 3.08841 1.13903 -2.88843 1.05252 -0.89687 -0.85550 1.24321 -2.96343 1.30828 -2.87620 -0.79966 -2.92816 -0.82945 1.24710 0.33496 -2.90183 2.64917 -0.58763 -1.63863 1.40776 1.22042 -0.90483 -2.87165 -1.08835 3.06958 1.10277 -3.10651 1.05142 -0.91539 0.89304 2.96255 -1.28239 3.01985 -1.19383 0.84441 -1.20432 0.86518 2.90343 -0.13710 3.09803 3.07132 0.02326 -3.08820 0.05742 -0.01171 3.13391 -3.07068 0.06391 -0.02140 3.11318 -1.06755 2.11696 1.03495 -2.06373 3.02642 -0.07226 1.01401 -2.08990 3.13723 0.03332 -1.10778 2.07150 0.07037 -3.10946 -3.11620 -0.01284 -1.11107 3.06752 0.96020 2.07352 -0.03107 -2.13840 -3.14004 -0.00305 -0.00245 3.13454 0.00685 -3.13791 -3.12782 0.01060 -3.14031 0.00437 0.00563 -3.13287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.004068 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.355076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 21 21 19 46 4 9 14 5 7 8 12 5 6 22 13 23 10 11 24 9 25 26 10 16 27 28 17 15 29 30 31 32 33 34 35 36 18 37 38 18 21 19 39 20 40 41 20 42 43 44 45 1.4101 0.9893 1.4871 1.4823 1.4859 1.5643 1.5671 1.5452 1.5501 1.551 1.5654 1.1111 1.5451 1.1093 1.5352 1.5615 1.1148 1.5367 1.1077 1.108 1.4309 1.4182 1.1087 1.1138 1.42 1.5305 1.1121 1.1065 1.1057 1.1063 1.104 1.1054 1.1042 1.1069 1.5294 1.1075 1.1106 1.3629 1.5174 1.4111 1.0974 1.4066 1.095 1.0997 1.4101 1.0937 1.1077 1.1041 1.1085 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 9 5 5 5 7 7 8 2 2 2 5 5 6 3 3 3 4 4 13 4 4 4 10 10 11 3 3 3 9 9 25 3 3 10 2 2 2 7 7 27 6 6 8 6 6 6 15 15 29 3 3 3 31 31 32 5 5 5 34 34 35 2 2 2 18 18 37 11 11 18 8 8 19 10 10 20 14 14 15 1 1 16 17 17 19 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 46 9 14 14 7 8 12 8 12 12 5 6 22 6 22 22 4 13 23 13 23 23 10 11 24 11 24 24 9 25 26 25 26 26 10 16 16 7 27 28 27 28 28 8 17 17 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 18 21 21 19 39 39 20 40 40 15 41 41 16 20 20 19 42 42 43 44 45 44 45 45 110.5704 115.9918 115.1754 112.6462 106.5084 110.3583 110.1034 108.5052 108.23 112.8957 109.0412 117.8297 105.6775 109.1446 108.239 106.4875 108.3333 113.8952 106.875 112.7187 106.2492 108.3354 112.3771 113.0546 104.1749 116.366 105.8338 103.5302 112.2971 109.6882 108.0713 109.148 109.6603 107.8735 121.7496 119.2229 118.9189 111.1121 107.4761 112.2755 109.5252 109.5771 106.7309 121.3654 120.1141 118.3023 118.7543 105.7227 108.8432 108.296 109.0894 105.2936 111.7622 109.581 112.0402 106.9381 108.073 108.2547 112.2691 110.974 110.5874 107.4387 108.0579 107.313 115.7497 107.8049 107.0909 108.9747 110.0659 106.7706 121.4643 116.864 121.6244 121.4564 119.5153 119.028 122.6557 119.3189 118.0242 123.6606 117.3876 118.9175 122.7884 117.1025 120.1087 118.545 121.9129 119.5419 111.022 111.742 111.1356 107.9509 106.7615 108.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 46 46 9 9 9 14 14 14 4 4 4 14 14 14 4 4 4 9 9 9 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 8 8 8 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 3 3 3 4 4 4 23 23 23 4 4 11 11 24 24 4 4 4 10 10 10 24 24 24 3 3 3 25 25 25 26 26 26 3 3 16 16 3 3 10 10 6 6 8 8 6 6 29 29 30 30 2 2 37 37 38 38 11 11 21 21 11 11 11 18 18 18 8 8 39 39 10 10 40 40 1 1 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 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 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 4 4 4 4 4 4 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 16 20 5 6 22 5 6 22 7 27 28 7 27 28 18 37 38 18 37 38 4 13 23 4 13 23 4 13 23 9 25 26 9 25 26 9 25 26 10 16 10 16 10 16 31 32 33 31 32 33 31 32 33 3 13 23 3 13 23 3 13 23 10 11 24 10 11 24 10 11 24 34 35 36 34 35 36 34 35 36 8 17 8 17 8 17 15 29 30 15 29 30 15 29 30 2 27 28 2 27 28 2 27 28 6 17 6 17 19 39 19 39 20 40 20 40 18 21 18 21 18 21 15 41 15 41 15 41 14 41 14 41 43 44 45 43 44 45 1 20 1 20 19 42 19 42 17 42 17 0.0019 -179.737 56.3843 -68.6809 172.5365 -168.9879 65.947 -52.8357 -50.6261 -170.4391 72.4885 173.6318 53.8188 -63.2536 -79.3216 158.3979 43.8281 56.7989 -65.4817 179.9485 62.7041 -171.0105 -51.4103 -54.8811 71.4042 -168.9955 179.8288 -53.8858 65.7144 -58.0412 -179.5924 63.0436 60.7635 -60.7877 -178.1517 -176.404 62.0449 -55.3192 25.6456 -158.183 -90.7016 85.4698 149.3345 -34.4942 -165.2733 -46.917 73.2611 -49.2246 69.1317 -170.6903 70.8973 -170.7464 -50.5683 -61.8281 171.2048 52.6981 68.1574 -58.8098 -177.3164 -176.3298 56.7031 -61.8035 76.1472 -58.0536 -169.7536 -48.8669 176.9323 65.2323 -165.499 60.3001 -51.3998 -49.0383 71.2132 -169.8108 74.9116 -164.837 -45.8609 -167.8089 -47.5574 71.4187 19.2072 -166.2513 151.7961 -33.6624 -93.8737 80.6677 69.9137 -51.8538 -164.5352 -62.365 175.8675 63.1861 -177.9909 60.2417 -52.4398 51.1368 169.7228 -73.5145 172.9963 -68.4177 48.345 -69.0307 49.5553 166.318 -7.8641 177.4985 175.9533 1.3159 -176.9394 3.2956 -0.6588 179.5763 -175.9241 3.6705 -1.2173 178.3773 -61.1571 121.3045 59.306 -118.2324 173.4104 -4.1279 58.0797 -119.764 179.7371 1.8934 -63.4916 118.6647 4.0407 -178.1466 -178.5383 -0.7256 -63.7427 175.6784 54.9294 118.7231 -1.8557 -122.6047 -179.905 -0.1737 -0.139 179.5923 0.3966 -179.7882 -179.203 0.6122 -179.9403 0.24 0.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.468020 4.922036 2.846987 5.269444 4.339529 5.341007 6.563500 5.560081 1.411106 2.421263 6.181218 0.000000 2.405918 5.572325 4.402160 5.049212 5.199277 3.873187 5.080459 2.858577 5.084868 2.480028 4.429867 5.201042 5.477459 6.232600 4.746048 2.444587 1.406591 5.613206 1.410117 0.000000 6.839150 4.596434 6.088761 4.733616 6.051377 3.799670 6.000218 5.234607 4.778096 4.043747 2.596896 7.584268 6.813518 3.951749 1.517393 5.951300 3.742435 2.515714 5.737300 4.709657 0.000000 7.617015 2.083012 3.487401 1.111116 2.172304 2.161545 3.901977 3.956820 3.418315 3.486567 2.809610 4.713374 2.778666 2.658622 3.667724 5.374884 4.701949 3.599618 6.222933 5.951355 5.131765 0.000000 7.157622 2.608063 2.164471 2.144515 1.109286 3.479495 2.613616 3.481344 3.146605 3.956750 4.740522 2.797649 2.167074 3.956290 5.383070 4.685044 5.373950 5.089748 5.931299 6.229100 6.784892 2.462948 0.000000 6.135407 3.479808 3.502085 2.132554 2.738004 1.114763 4.500545 3.081889 4.237767 2.129192 2.120284 4.660669 2.601559 4.094012 3.525384 4.298673 2.956967 4.234589 4.761714 4.223410 4.556377 2.346263 3.702951 0.000000 5.074682 3.435635 2.202785 3.932758 3.486027 4.484579 1.107661 2.766128 2.169122 3.808064 5.546008 2.774409 4.775685 4.631425 5.433513 3.057659 4.777411 5.060164 4.217944 4.969482 6.339190 4.950236 3.651117 5.278210 0.000000 6.568791 2.817518 2.181865 3.359855 2.733856 4.475917 1.107964 3.479621 2.175957 4.361864 5.593301 2.692918 4.123422 4.142062 5.661378 4.255371 5.632297 5.082726 5.554821 6.152647 6.874573 4.119025 2.367086 5.140206 1.791040 0.000000 6.875870 2.100841 3.526318 3.432019 3.886799 4.266859 2.174766 4.063484 1.108699 4.320387 4.734953 4.689073 5.421326 2.643175 4.169426 4.896087 5.328432 3.246706 5.799290 5.999302 5.238159 4.170135 3.835826 5.268877 2.556961 2.442251 0.000000 5.393918 2.165496 2.934691 2.924724 3.525281 3.097637 2.179227 2.777291 1.113776 2.786392 3.584674 4.322268 4.875087 2.793640 3.097464 3.569587 3.604041 2.735125 4.237346 4.263715 3.990611 3.899806 3.983089 4.170243 2.429844 3.086778 1.783446 0.000000 7.659531 3.336474 5.006175 2.728732 4.148351 2.148571 5.372905 4.701597 4.424193 3.528561 1.112113 6.430252 4.533272 2.972749 2.155919 5.951961 4.080243 2.815444 6.280529 5.482853 3.298540 2.470405 4.777726 2.383069 6.198908 5.943420 5.144004 4.311009 0.000000 6.527171 4.233544 5.149307 3.534015 4.707745 2.186040 5.690434 4.319700 4.869481 2.907353 1.106479 6.527793 4.946522 4.094572 2.162059 5.287001 2.837386 3.411688 5.239456 4.180011 2.597812 3.715790 5.599507 2.374589 6.290955 6.503381 5.713899 4.382876 1.763585 0.000000 4.843068 4.931301 2.212799 4.720255 3.516979 5.171450 2.697695 2.946884 4.178087 4.358770 6.609188 1.105714 4.101761 6.368655 7.009077 2.855079 5.315387 6.931510 4.202266 5.281537 7.951972 5.620295 3.718507 5.514207 2.489577 2.903454 4.820329 4.479923 7.201787 7.172587 0.000000 6.310976 4.496030 2.185453 4.140803 2.682747 4.987554 2.830207 3.521684 4.221653 4.689124 6.470845 1.106273 3.139788 5.976497 7.055050 4.042488 5.917535 6.869381 5.436136 6.251982 8.241965 4.775195 2.483505 5.165693 3.238630 2.544041 4.854863 4.862504 6.801698 7.152238 1.777410 0.000000 5.062743 5.052158 2.214952 4.319597 2.932497 4.602760 3.506263 2.793788 4.769281 3.970592 6.154051 1.103964 2.822492 6.495359 6.927790 3.014227 4.950945 7.083963 4.251912 5.093611 7.926382 5.045088 3.360235 4.584507 3.747585 3.756233 5.643669 5.057938 6.636437 6.584801 1.788494 1.791003 0.000000 5.844683 4.342582 2.814518 2.983350 2.214458 2.835223 4.293195 2.855815 4.791640 2.937782 4.271676 3.233448 1.105426 5.475449 5.495382 3.826422 3.929956 5.961592 4.643916 4.695438 6.548251 3.330858 3.100128 2.244233 4.995071 4.724035 5.848228 4.972350 4.524639 4.542825 4.213903 3.670035 2.782180 0.000000 6.908241 4.639912 2.963816 3.522172 2.197285 4.085356 4.274234 3.780150 5.089819 4.295167 5.544837 2.792362 1.104225 5.931106 6.631611 4.695048 5.481049 6.782877 5.810087 6.155634 7.863000 3.711394 2.438737 3.684062 5.042239 4.282678 5.987680 5.603251 5.623336 6.035209 3.875959 2.675467 2.445353 1.781261 0.000000 7.501855 4.084197 3.553974 2.733763 2.194370 3.212731 4.702862 4.097490 4.984653 4.013622 4.396730 4.078526 1.106870 5.061471 5.642639 5.306382 5.171210 5.880806 6.228801 6.179330 6.923915 2.478177 2.588518 2.596865 5.651314 4.824268 5.898555 5.444228 4.214602 4.881749 5.171306 4.064166 3.906404 1.790442 1.780990 0.000000 8.547256 2.107312 4.952807 3.405767 4.530793 4.271184 4.102418 5.397177 2.742907 5.059368 4.093693 6.311459 5.860987 1.107452 3.428631 6.546527 6.018245 2.160352 7.297123 7.073992 4.673695 3.531084 4.429089 5.162498 4.823322 4.225567 2.447066 3.211759 4.028891 5.160007 6.761447 6.354330 7.105328 6.377708 6.631276 5.888943 0.000000 8.593256 2.100319 4.883347 2.618069 4.011277 3.351432 4.587255 5.214142 3.403200 4.575046 3.005537 6.291842 5.000121 1.110590 2.902728 6.537620 5.541641 2.176736 7.230257 6.807164 4.336076 2.287841 4.078715 3.991617 5.503052 4.796209 3.652221 3.783670 2.558051 4.054391 6.977906 6.359348 6.864247 5.477451 5.898371 4.760259 1.780344 0.000000 2.716631 5.263985 2.742402 4.956906 4.200910 4.761396 3.359958 2.179249 4.371181 3.449627 6.025776 2.593998 4.688393 6.503690 6.350105 1.097439 3.887533 6.589479 2.167595 3.431863 6.939821 5.996783 4.860802 5.161762 2.897206 4.140767 5.160487 4.122393 6.869162 6.332486 2.136396 3.655098 2.707804 4.318934 4.822866 5.752771 7.064575 7.204611 0.000000 4.554555 4.911368 4.771964 4.255183 4.951602 2.752842 5.431693 3.441657 4.951315 2.176760 2.686037 5.954242 5.178336 5.188523 3.220224 3.884995 1.094990 4.403965 3.405378 2.150538 3.158797 4.883348 5.999295 3.037259 5.700332 6.441236 5.882077 4.181843 3.695638 2.134437 6.359719 6.832524 5.901547 4.474649 6.121742 5.523116 6.175324 5.519763 4.982276 0.000000 7.862866 3.350999 5.721865 4.292354 5.627717 4.296276 5.024288 5.502062 3.501250 4.784384 3.521101 7.227041 6.831143 2.257425 2.125182 6.413365 5.194910 1.099707 6.708459 6.162694 2.710460 4.642642 5.952870 5.298155 5.441892 5.599697 3.425758 3.130445 3.835344 4.283275 7.545459 7.607934 7.894945 6.981943 7.766776 6.944703 2.396687 2.976186 7.147268 5.090885 0.000000 2.609529 6.537163 5.495561 6.032216 6.263749 4.751648 6.130577 3.952221 6.053915 3.475527 5.071319 6.255381 6.473354 7.064988 5.303723 3.432147 2.191179 6.276469 2.169230 1.093730 4.965448 6.884807 7.305190 5.041642 5.961103 7.214086 6.916866 5.154576 6.129492 4.632416 6.284838 7.319445 6.094586 5.629238 7.157574 7.122651 7.906528 7.625152 4.327267 2.499556 6.738919 0.000000 5.890697 4.923074 5.874109 4.930913 6.058105 3.802188 5.901337 4.795774 4.871412 3.637052 2.911558 7.284816 6.750361 4.580394 2.176060 5.295010 3.013376 3.237714 4.879598 3.781392 1.107655 5.495838 6.898164 4.528596 6.101097 6.879816 5.438244 3.935847 3.839258 2.699196 7.567176 8.059270 7.552377 6.339881 7.760003 6.998221 5.340467 5.069656 6.307404 2.444364 3.464139 3.925864 0.000000 7.360442 4.990926 6.684618 5.413166 6.739041 4.684726 6.353048 5.913130 5.022479 4.866399 3.544344 8.183328 7.652627 4.174000 2.182367 6.556918 4.602952 2.644710 6.348892 5.420389 1.104104 5.829065 7.375494 5.534341 6.601658 7.188671 5.262337 4.220842 4.150177 3.681353 8.459920 8.811179 8.630958 7.462356 8.676128 7.791736 4.662755 4.673278 7.476586 4.127864 2.368091 5.633139 1.788794 0.000000 7.541243 5.344391 6.868852 5.300995 6.666417 4.260731 6.922248 5.989969 5.722170 4.679283 2.848908 8.355443 7.251497 4.611021 2.178142 6.738591 4.272112 3.261144 6.447436 5.284685 1.108514 5.522743 7.424462 4.806851 7.331632 7.771409 6.217555 5.004356 3.325472 2.537146 8.802957 9.002136 8.606108 6.936882 8.335329 7.228286 5.378000 4.760588 7.772341 3.457886 3.508374 5.420239 1.778736 1.790304 0.000000 0.989344 7.164260 4.975244 6.852592 6.341410 6.237672 5.488399 3.946185 6.200759 4.718635 7.218089 4.896816 6.658180 8.190468 7.419908 2.535217 4.404817 7.896996 1.986809 3.243395 7.555130 7.895112 7.121997 6.592784 4.854424 6.364007 6.924318 5.617520 8.214406 7.225963 4.357307 5.955580 4.768637 6.021666 6.855909 7.664744 8.790896 8.939477 2.349576 5.354695 8.314992 3.579815 6.660793 8.039421 8.317910 0.000000 0.4156629 0.3126726 0.2277288 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= 256 256 256 256 256 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 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= 14505 LenP2D= 47228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.50D-04 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= 256 256 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.367508625518 -867.494027319787 -0.126518694269 -867.756456250445 -0.262428930658 -867.762922030968 -0.006465780523 -867.782657910158 -0.019735879191 -867.783480702538 -0.000822792379 -867.783553899342 -0.000073196804 -867.783563764512 -0.000009865170 -867.783301981697 0.000261782815 -867.783305160298 -0.000003178600 -867.783303774515 0.000001385783 -867.783306698081 -0.000002923567 -867.783306748426 -0.000000050345 -867.783306752067 -0.000000003641 -867.783306752588 -0.000000000521 -867.783306752587 0.000000000000 -867.783306752598 -0.000000000011 -867.783306753 17 8.639606890389e+02 -5.680518599361e+03 2.117469283190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. 1.24183803e-01 3.35444724e-01 -5.05935370e-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 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 0.021795043 -0.009482636 -0.008766462 0.001152182 -0.008764931 -0.000120570 -0.000349633 0.006387305 -0.002566266 -0.000956505 0.014044231 0.002005817 -0.007495057 0.002693328 0.000074243 -0.004091439 0.007879240 0.015003649 -0.003420702 0.002516435 -0.004920677 -0.001590811 0.007391508 0.002663895 -0.004017060 0.004126923 -0.001801632 -0.004058181 -0.000215644 0.000378122 -0.001076703 -0.000621725 0.012050112 0.002166169 0.000096312 0.001920376 0.004620238 0.000684414 0.001785581 -0.005702381 0.016057528 -0.004066493 0.001281579 -0.017071270 0.005506021 -0.003048778 -0.004508452 0.002655103 -0.002441823 -0.006108707 0.003370357 -0.010514510 0.010754128 -0.009552972 0.000199125 -0.001791989 -0.000353552 -0.001835684 -0.000149097 0.001749313 0.000906112 -0.007897716 -0.006862521 0.005488980 -0.002686094 -0.004459657 0.001307980 -0.007698256 0.000062630 -0.005245306 0.000694599 -0.007829417 0.001600294 -0.002414106 -0.000707489 -0.001194329 0.001103768 0.001762195 0.000330790 -0.000373999 0.002069478 -0.000663902 0.001574771 -0.000120521 0.002303663 0.002424523 0.000630861 -0.002524548 0.000985501 -0.002383312 0.003480142 -0.000098616 -0.005717498 -0.003644627 0.005963007 -0.001085614 0.003224605 -0.000689368 0.004498399 0.003235588 -0.004475231 0.002397525 0.003338712 0.004481205 0.000381074 -0.006190703 0.000735977 0.003856259 0.001177409 -0.003475289 0.002502362 0.003605896 0.001824925 0.000061084 0.005089891 0.003428112 -0.003020295 0.000150097 -0.000965952 0.000854399 -0.000577473 -0.007832850 -0.005940670 0.002619758 -0.004324022 -0.000043712 0.004047321 -0.002302551 0.001209869 -0.002586791 0.000066549 -0.004453815 -0.000951521 -0.003242040 0.006159868 0.001056895 0.001276250 -0.000835450 0.021795043 0.005140758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.792673068689 -867.792681343993 -0.000008275304 -867.792681209636 0.000000134357 -867.792681409768 -0.000000200132 -867.792681413406 -0.000000003638 -867.792681414653 -0.000000001247 -867.792681414779 -0.000000000126 -867.792681414787 -0.000000000008 -867.792681415 8 8.632379858335e+02 -5.632588911791e+03 2.093931106236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786663 -13.974407 -9.959507 -9.917870 -9.912463 -9.912065 -9.907777 -9.903253 -9.901687 -9.901471 -9.901425 -9.898274 -9.897293 -9.895738 -9.895581 -9.893814 -9.886300 -9.883408 -9.882236 -9.880418 -9.878517 -0.963049 -0.834806 -0.779611 -0.744498 -0.732859 -0.709553 -0.679247 -0.670200 -0.655265 -0.640748 -0.624882 -0.606087 -0.576998 -0.568875 -0.562113 -0.537455 -0.526028 -0.506170 -0.486229 -0.456505 -0.450005 -0.437130 -0.422261 -0.415025 -0.403559 -0.401200 -0.393483 -0.388911 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85944 0.94843 0.89985 1.04428 1.16305 1.24536 0.29426 0.38591 0.46342 1.15934 0.83087 0.82413 0.75730 0.91591 1.20824 0.90037 0.03854 0.39290 0.01600 1.17436 0.81385 0.71768 0.56029 0.86348 0.84863 0.86309 0.00516 -0.02015 -0.01153 1.17438 0.81394 0.72432 0.62777 0.89623 0.87577 0.80891 0.15220 0.09106 0.06734 1.17432 0.81396 0.71720 0.61624 0.86262 0.89229 0.86088 0.02557 0.13713 -0.00927 1.17430 0.81394 0.71551 0.62839 0.84933 0.87194 0.90407 0.04382 0.04738 0.13323 1.17431 0.81405 0.72303 0.65048 0.88319 0.90641 0.86501 0.11472 0.18613 0.14057 1.17439 0.81368 0.74814 0.47324 0.88723 0.89685 0.79353 -0.08347 -0.11539 0.07562 1.17430 0.81416 0.72826 0.64960 0.85910 0.93005 0.84934 0.09180 0.18885 0.12669 1.17435 0.81372 0.74452 0.48618 0.87774 0.90662 0.80868 0.01831 -0.18900 0.08604 1.17427 0.81409 0.71742 0.73049 0.88381 0.90464 0.88265 0.18489 0.14206 0.16771 1.17425 0.81422 0.72336 0.73196 0.89164 0.89575 0.92113 0.19125 0.21764 0.23681 1.17422 0.81428 0.72023 0.73307 0.91569 0.92338 0.87452 0.23172 0.25527 0.16599 1.17432 0.81416 0.73203 0.66159 0.82367 0.86757 0.94970 0.09961 0.12687 0.24109 1.17448 0.81404 0.75739 0.36535 0.78739 0.89268 0.86399 0.11641 -0.15486 -0.14081 1.17427 0.81398 0.73793 0.58042 0.91213 0.90092 0.83975 0.23942 0.10564 0.29173 1.17436 0.81395 0.74932 0.56491 0.89857 0.92299 0.80028 0.10336 0.11099 0.25159 1.17443 0.81402 0.74516 0.55750 0.81233 0.88448 0.89386 0.25182 0.08781 0.17947 1.17446 0.81394 0.77165 0.33542 0.77101 0.93866 0.81995 0.01151 -0.04237 0.13652 1.17432 0.81408 0.74541 0.56854 0.89320 0.92655 0.81602 0.09912 0.16657 0.21437 1.17421 0.81428 0.72355 0.74952 0.92343 0.87738 0.92433 0.24676 0.16474 0.26362 0.51922 0.26905 0.51550 0.26347 0.51409 0.25010 0.51370 0.29319 0.51360 0.27467 0.51642 0.27622 0.51299 0.26566 0.50937 0.28484 0.51665 0.27994 0.51375 0.28257 0.51107 0.26710 0.51206 0.25263 0.51175 0.25392 0.51311 0.26046 0.51067 0.27718 0.51624 0.26911 0.51229 0.27925 0.51573 0.26181 0.51920 0.25059 0.51685 0.26264 0.51229 0.23706 0.50858 0.25145 0.51115 0.26091 0.50881 0.26761 0.48586 0.16383 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 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 -0.436307 -0.043605 0.185148 -0.231911 -0.090947 -0.181913 -0.457889 0.336163 -0.412164 0.272834 -0.602026 -0.798002 -0.808362 -0.490606 0.523938 -0.596182 -0.390320 -0.400881 0.269248 -0.418170 -0.861828 0.211722 0.221031 0.235812 0.193107 0.211728 0.207354 0.221342 0.205786 0.203404 0.203674 0.221831 0.235316 0.234338 0.226431 0.212159 0.214647 0.208460 0.222453 0.230209 0.220514 0.250655 0.239979 0.227935 0.223582 0.350314 0.00000 -1.20668553e-02 4.60223267e-01 -2.14036454e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0307 1.1698 -0.0054 1.1702 -124.0519 -128.0394 -123.4327 9.5749 -5.6867 -2.0624 1.1228 -2.8647 1.7419 9.5749 -5.6867 -2.0624 45.2141 -18.5894 -9.7436 -11.4994 25.2853 -28.1661 -2.3824 -2.3392 11.2675 -6.7268 -3419.5617 -2642.9736 -1033.4983 29.0090 -121.6898 -0.6758 -37.5073 -6.0760 -14.1063 -1155.7301 -707.3637 -621.5919 -0.7562 18.8273 -15.1554 0 -867.7926814 6.14E-9 3.799E-5 0.8347709,-2.1298623,1.2950914,7.1186897,-4.2279481,-1.5333281 C01 [X(C19H25N1O1)] -0.0120669 0.4602233 -0.0021404 @ -0.000047709 0.000010970 0.000024335 -0.000062561 0.000155832 0.000003447 -0.000022810 0.000053852 -0.000083178 0.000054359 -0.000078036 0.000133944 0.000015661 -0.000010949 -0.000012301 -0.000039095 -0.000000638 0.000022229 -0.000018726 -0.000005598 0.000044052 0.000000902 -0.000035186 0.000028669 0.000104441 -0.000065133 -0.000115224 0.000045623 0.000012911 -0.000043955 0.000061187 0.000006059 0.000022109 -0.000009404 -0.000016440 0.000011477 0.000008642 0.000027216 -0.000021484 -0.000102198 -0.000099934 -0.000031038 0.000003084 -0.000057044 0.000010512 -0.000072445 -0.000018903 0.000038995 0.000020464 -0.000024216 0.000001278 -0.000013023 0.000063218 0.000008454 0.000122734 -0.000004930 -0.000039435 -0.000093831 0.000047104 0.000033467 0.000034159 -0.000006926 -0.000010127 -0.000009795 -0.000000121 -0.000031743 0.000009170 -0.000022053 -0.000005778 -0.000045167 -0.000007665 -0.000040532 0.000009535 -0.000008922 0.000006540 -0.000007524 0.000007338 0.000005113 -0.000005634 0.000007470 0.000018733 -0.000008696 0.000008516 0.000026201 -0.000008523 0.000015426 -0.000000982 -0.000006292 -0.000009241 -0.000027920 0.000009209 0.000000380 -0.000014705 -0.000019190 0.000017590 -0.000009238 0.000004260 -0.000001516 0.000012314 0.000008279 0.000013815 -0.000006377 0.000008131 0.000017811 0.000004785 -0.000028559 0.000008076 0.000005954 0.000023720 -0.000019708 -0.000003929 0.000026698 0.000004843 0.000007611 0.000022579 0.000026921 -0.000014264 -0.000011089 -0.000005831 0.000008040 0.000009132 -0.000014839 -0.000014310 0.000022781 -0.000011245 0.000009188 0.000017132 0.000000792 0.000025588 -0.000002288 0.000011206 -0.000010808 -0.000011278 -0.000002112 0.000023204 0.000003954 0.000009840 0.000001088 258.20939999999985 AuxInfo=1/0/N:21,13,12,20,17,18,7,14,9,11,16,15,5,19,10,6,8,4,3,2,1/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.3/rA:46ONCCCCCC3CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s6;s3;s5;s2;s11;s8;s10;s14s15;s1s16;s17s19;s15;s4;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000187077 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,13,12,20,17,18,7,14,9,11,16,15,5,19,10,6,8,4,3,2,1/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.3/rA:46ONCCCCCC3CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s6;s3;s5;s2;s11;s8;s10;s14s15;s1s16;s17s19;s15;s4;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7472.inp" -scrdir="/scratch/" chk=000187077-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187077 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 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000929 0.000148 0.035303 0.010732 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.248878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.6272045902 260 604 260 77 77 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 0 258.20939999999985 AuxInfo=1/0/N:21,13,12,20,17,18,7,14,9,11,16,15,5,19,10,6,8,4,3,2,1/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.3/rA:46ONCCCCCC3CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s6;s3;s5;s2;s11;s8;s10;s14s15;s1s16;s17s19;s15;s4;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.966160 0.000000 5.032767 2.932865 0.000000 6.598932 1.487070 2.525642 0.000000 6.278775 2.474248 1.564286 1.550995 0.000000 5.788267 2.614438 3.048441 1.565385 2.539388 0.000000 5.598764 2.489928 1.567086 2.938267 2.509162 3.739206 0.000000 3.772644 3.471276 1.545221 2.918720 2.552747 2.586757 2.525984 0.000000 6.098287 1.482311 2.577723 2.518067 2.957308 3.251596 1.536725 3.017653 0.000000 4.256279 3.307488 2.600452 2.576256 2.914309 1.535208 3.398316 1.430947 3.250388 0.000000 6.628085 3.168222 4.482986 2.608315 3.953216 1.561533 4.854757 3.912160 3.928286 2.631449 0.000000 5.214870 4.348193 1.550136 3.905753 2.552809 4.440620 2.525578 2.579620 3.912986 3.863491 5.945499 0.000000 6.568395 3.859932 2.606225 2.577593 1.545104 3.019367 3.923213 3.198372 4.453638 3.417200 4.450538 3.017465 0.000000 7.876057 1.485918 4.366838 2.509834 3.836678 3.213957 3.826861 4.644638 2.470095 4.128350 3.011076 5.821667 5.058720 0.000000 6.830300 3.171736 4.983366 3.319701 4.734459 2.660884 4.893478 4.420196 3.633241 3.295184 1.530525 6.523292 5.583584 2.550981 0.000000 2.476803 4.744537 2.557085 4.331896 3.845954 3.873959 3.306019 1.418184 3.988754 2.453879 5.055026 2.954178 4.324113 5.872069 5.418861 0.000000 3.691617 4.525609 3.883698 3.891602 4.318451 2.561427 4.594897 2.447636 4.348666 1.420030 3.042349 4.982677 4.629866 5.083111 3.544803 2.790171 0.000000 7.437993 2.553781 4.953865 3.281264 4.694823 3.263245 4.484125 4.752073 3.018245 3.945207 2.525406 6.490937 5.812864 1.529444 1.362917 5.807697 4.498656 0.000000 1.410066 5.652726 3.869309 5.216770 4.997936 4.379724 4.534343 2.468019 4.922035 2.846987 5.269444 4.339528 5.341007 6.563500 5.560081 1.411105 2.421263 6.181218 0.000000 2.405918 5.572325 4.402160 5.049212 5.199277 3.873187 5.080459 2.858577 5.084868 2.480028 4.429867 5.201043 5.477459 6.232599 4.746048 2.444587 1.406591 5.613206 1.410118 0.000000 6.839150 4.596435 6.088761 4.733615 6.051376 3.799670 6.000219 5.234607 4.778097 4.043747 2.596896 7.584268 6.813518 3.951748 1.517394 5.951299 3.742435 2.515714 5.737300 4.709656 0.000000 7.617015 2.083012 3.487401 1.111116 2.172304 2.161545 3.901976 3.956820 3.418315 3.486567 2.809610 4.713374 2.778666 2.658622 3.667724 5.374883 4.701949 3.599618 6.222933 5.951355 5.131766 0.000000 7.157622 2.608062 2.164471 2.144515 1.109286 3.479495 2.613616 3.481344 3.146605 3.956750 4.740522 2.797649 2.167074 3.956290 5.383070 4.685044 5.373950 5.089748 5.931298 6.229101 6.784892 2.462947 0.000000 6.135407 3.479807 3.502085 2.132554 2.738003 1.114763 4.500545 3.081889 4.237766 2.129192 2.120283 4.660669 2.601559 4.094012 3.525383 4.298673 2.956968 4.234588 4.761713 4.223410 4.556377 2.346263 3.702951 0.000000 5.074682 3.435635 2.202785 3.932758 3.486027 4.484578 1.107662 2.766128 2.169122 3.808064 5.546007 2.774409 4.775686 4.631425 5.433513 3.057660 4.777411 5.060163 4.217944 4.969482 6.339190 4.950236 3.651117 5.278209 0.000000 6.568791 2.817518 2.181865 3.359856 2.733856 4.475917 1.107964 3.479622 2.175957 4.361865 5.593301 2.692918 4.123422 4.142062 5.661378 4.255372 5.632298 5.082727 5.554821 6.152647 6.874573 4.119024 2.367087 5.140206 1.791041 0.000000 6.875870 2.100841 3.526317 3.432019 3.886798 4.266858 2.174766 4.063484 1.108699 4.320387 4.734953 4.689072 5.421327 2.643175 4.169426 4.896086 5.328432 3.246707 5.799290 5.999302 5.238159 4.170134 3.835826 5.268876 2.556960 2.442251 0.000000 5.393918 2.165496 2.934690 2.924723 3.525280 3.097637 2.179227 2.777291 1.113776 2.786392 3.584674 4.322267 4.875087 2.793640 3.097464 3.569587 3.604041 2.735124 4.237346 4.263715 3.990611 3.899805 3.983089 4.170242 2.429844 3.086778 1.783446 0.000000 7.659531 3.336474 5.006175 2.728732 4.148351 2.148571 5.372905 4.701597 4.424193 3.528561 1.112112 6.430252 4.533273 2.972749 2.155918 5.951961 4.080244 2.815443 6.280529 5.482853 3.298539 2.470405 4.777726 2.383069 6.198908 5.943421 5.144004 4.311008 0.000000 6.527171 4.233545 5.149307 3.534015 4.707745 2.186041 5.690435 4.319700 4.869481 2.907353 1.106480 6.527793 4.946522 4.094573 2.162060 5.287001 2.837386 3.411688 5.239456 4.180011 2.597813 3.715790 5.599507 2.374588 6.290955 6.503382 5.713899 4.382876 1.763585 0.000000 4.843067 4.931301 2.212800 4.720255 3.516979 5.171450 2.697694 2.946884 4.178087 4.358770 6.609188 1.105714 4.101761 6.368654 7.009077 2.855079 5.315387 6.931509 4.202266 5.281538 7.951972 5.620295 3.718507 5.514207 2.489578 2.903454 4.820328 4.479923 7.201787 7.172587 0.000000 6.310976 4.496030 2.185454 4.140803 2.682747 4.987554 2.830207 3.521684 4.221653 4.689125 6.470845 1.106273 3.139788 5.976497 7.055050 4.042489 5.917535 6.869382 5.436136 6.251982 8.241965 4.775194 2.483505 5.165693 3.238631 2.544041 4.854863 4.862504 6.801698 7.152238 1.777410 0.000000 5.062742 5.052158 2.214952 4.319596 2.932497 4.602760 3.506262 2.793788 4.769281 3.970592 6.154051 1.103964 2.822493 6.495358 6.927790 3.014227 4.950945 7.083963 4.251911 5.093611 7.926381 5.045088 3.360236 4.584507 3.747585 3.756234 5.643669 5.057938 6.636437 6.584801 1.788494 1.791003 0.000000 5.844683 4.342581 2.814518 2.983350 2.214458 2.835223 4.293195 2.855815 4.791639 2.937782 4.271676 3.233448 1.105425 5.475449 5.495381 3.826422 3.929957 5.961592 4.643916 4.695438 6.548251 3.330857 3.100128 2.244233 4.995072 4.724035 5.848227 4.972349 4.524639 4.542825 4.213904 3.670034 2.782180 0.000000 6.908241 4.639911 2.963816 3.522172 2.197285 4.085355 4.274233 3.780150 5.089818 4.295166 5.544837 2.792363 1.104224 5.931105 6.631610 4.695048 5.481050 6.782876 5.810086 6.155635 7.863000 3.711393 2.438737 3.684062 5.042239 4.282678 5.987680 5.603251 5.623336 6.035209 3.875959 2.675467 2.445354 1.781261 0.000000 7.501854 4.084197 3.553974 2.733763 2.194371 3.212730 4.702861 4.097490 4.984653 4.013622 4.396730 4.078526 1.106870 5.061471 5.642639 5.306382 5.171210 5.880805 6.228800 6.179329 6.923915 2.478177 2.588518 2.596865 5.651314 4.824268 5.898555 5.444227 4.214602 4.881749 5.171306 4.064166 3.906404 1.790441 1.780990 0.000000 8.547256 2.107312 4.952807 3.405767 4.530793 4.271184 4.102418 5.397177 2.742906 5.059369 4.093693 6.311459 5.860988 1.107453 3.428632 6.546527 6.018245 2.160352 7.297123 7.073992 4.673695 3.531085 4.429089 5.162497 4.823321 4.225567 2.447066 3.211758 4.028891 5.160007 6.761447 6.354331 7.105328 6.377708 6.631276 5.888943 0.000000 8.593256 2.100319 4.883347 2.618070 4.011277 3.351432 4.587255 5.214142 3.403200 4.575046 3.005536 6.291842 5.000122 1.110590 2.902728 6.537620 5.541641 2.176736 7.230257 6.807165 4.336076 2.287842 4.078715 3.991616 5.503052 4.796209 3.652221 3.783670 2.558051 4.054391 6.977906 6.359348 6.864248 5.477451 5.898371 4.760259 1.780344 0.000000 2.716630 5.263984 2.742402 4.956906 4.200909 4.761395 3.359957 2.179249 4.371181 3.449626 6.025776 2.593998 4.688393 6.503690 6.350105 1.097440 3.887533 6.589478 2.167595 3.431863 6.939821 5.996782 4.860802 5.161762 2.897206 4.140767 5.160486 4.122393 6.869161 6.332486 2.136396 3.655098 2.707803 4.318934 4.822866 5.752771 7.064575 7.204611 0.000000 4.554554 4.911368 4.771964 4.255183 4.951601 2.752842 5.431693 3.441657 4.951315 2.176759 2.686038 5.954242 5.178336 5.188523 3.220224 3.884995 1.094990 4.403965 3.405377 2.150537 3.158797 4.883349 5.999295 3.037259 5.700332 6.441236 5.882077 4.181843 3.695638 2.134438 6.359718 6.832524 5.901547 4.474649 6.121742 5.523116 6.175325 5.519764 4.982275 0.000000 7.862866 3.351000 5.721864 4.292354 5.627716 4.296276 5.024289 5.502062 3.501250 4.784384 3.521101 7.227041 6.831144 2.257425 2.125182 6.413365 5.194910 1.099707 6.708458 6.162694 2.710461 4.642642 5.952870 5.298154 5.441891 5.599698 3.425758 3.130445 3.835343 4.283276 7.545459 7.607934 7.894945 6.981943 7.766776 6.944703 2.396687 2.976186 7.147268 5.090885 0.000000 2.609529 6.537164 5.495561 6.032216 6.263749 4.751649 6.130577 3.952221 6.053915 3.475527 5.071320 6.255380 6.473355 7.064988 5.303724 3.432146 2.191179 6.276469 2.169230 1.093730 4.965449 6.884807 7.305190 5.041642 5.961103 7.214087 6.916866 5.154576 6.129492 4.632416 6.284838 7.319445 6.094586 5.629238 7.157574 7.122651 7.906529 7.625152 4.327267 2.499556 6.738919 0.000000 5.890697 4.923074 5.874108 4.930912 6.058104 3.802189 5.901338 4.795774 4.871412 3.637052 2.911558 7.284815 6.750362 4.580393 2.176060 5.295010 3.013376 3.237714 4.879598 3.781392 1.107655 5.495838 6.898164 4.528595 6.101097 6.879816 5.438244 3.935847 3.839258 2.699196 7.567176 8.059271 7.552376 6.339881 7.760002 6.998220 5.340467 5.069656 6.307404 2.444364 3.464139 3.925865 0.000000 7.360443 4.990927 6.684618 5.413165 6.739041 4.684727 6.353049 5.913130 5.022479 4.866399 3.544344 8.183328 7.652628 4.174000 2.182368 6.556918 4.602952 2.644710 6.348892 5.420389 1.104104 5.829065 7.375494 5.534340 6.601658 7.188672 5.262338 4.220842 4.150177 3.681354 8.459920 8.811180 8.630958 7.462356 8.676128 7.791736 4.662756 4.673278 7.476586 4.127864 2.368091 5.633140 1.788794 0.000000 7.541243 5.344391 6.868852 5.300995 6.666416 4.260731 6.922249 5.989969 5.722170 4.679283 2.848909 8.355443 7.251497 4.611021 2.178142 6.738591 4.272112 3.261144 6.447436 5.284684 1.108515 5.522743 7.424462 4.806850 7.331632 7.771410 6.217556 5.004356 3.325472 2.537146 8.802957 9.002137 8.606108 6.936882 8.335328 7.228286 5.378001 4.760589 7.772341 3.457887 3.508374 5.420240 1.778735 1.790305 0.000000 0.989344 7.164259 4.975244 6.852591 6.341409 6.237671 5.488399 3.946184 6.200758 4.718635 7.218089 4.896815 6.658179 8.190468 7.419908 2.535217 4.404816 7.896995 1.986808 3.243395 7.555130 7.895111 7.121996 6.592783 4.854424 6.364006 6.924318 5.617520 8.214406 7.225963 4.357307 5.955580 4.768636 6.021665 6.855908 7.664743 8.790896 8.939476 2.349575 5.354695 8.314992 3.579814 6.660793 8.039421 8.317910 0.000000 C19H25NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,13,12,20,17,18,7,14,9,11,16,15,5,19,10,6,8,4,3,2,1/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,17.3/rA:46ONCCCCCC3CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s3;s3;s2s7;s6s8;s6;s3;s5;s2;s11;s8;s10;s14s15;s1s16;s17s19;s15;s4;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4156629 0.3126726 0.2277288 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= 14505 LenP2D= 47228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.50D-04 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= 256 256 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.397966795733 -867.518651947119 -0.120685151386 -867.768141412084 -0.249489464965 -867.773886238317 -0.005744826233 -867.791890920622 -0.018004682305 -867.792708304171 -0.000817383549 -867.792778977488 -0.000070673317 -867.792789515980 -0.000010538492 -867.792601387607 0.000188128372 -867.792603086995 -0.000001699388 -867.792602217684 0.000000869311 -867.792604574300 -0.000002356616 -867.792604632256 -0.000000057955 -867.792604634392 -0.000000002137 -867.792604634702 -0.000000000310 -867.792604634751 -0.000000000049 -867.792604634748 0.000000000003 -867.792604635 17 8.632382254152e+02 -5.632589116532e+03 2.093931081892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 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= 860000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.25D+02 8.88D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.36D+01 2.16D+00. 138 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.98D-01 4.41D-02. 138 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.48D-05 4.55D-04. 71 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 9.44D-09 9.85D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.09D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.05D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 628 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.186 -5.424 218.880 9.329 8.095 166.799 376.817 -31.075 398.575 34.964 34.270 308.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9356.400S 2017-10-12T21:32:26.000+02:00 -18.78666 -13.97440 -9.95951 -9.91787 -9.91246 -9.91206 -9.90779 -9.90326 -9.90170 -9.90145 -9.90144 -9.89828 -9.89730 -9.89574 -9.89559 -9.89381 -9.88630 -9.88340 -9.88223 -9.88040 -9.87851 -0.96305 -0.83481 -0.77962 -0.74450 -0.73286 -0.70956 -0.67925 -0.67020 -0.65526 -0.64075 -0.62488 -0.60609 -0.57700 -0.56887 -0.56211 -0.53746 -0.52603 -0.50618 -0.48623 -0.45650 -0.45001 -0.43713 -0.42225 -0.41503 -0.40356 -0.40120 -0.39348 -0.38891 -0.38655 -0.37576 -0.37016 -0.36157 -0.35862 -0.34925 -0.34688 -0.33998 -0.33654 -0.33256 -0.32948 -0.32579 -0.32244 -0.31317 -0.30926 -0.30404 -0.30214 -0.29580 -0.28375 -0.28205 -0.26978 -0.26117 -0.25544 -0.25097 -0.21513 -0.19874 -0.18585 -0.14694 -0.03403 -0.01928 -0.01489 0.03519 0.07338 0.07802 0.08534 0.09188 0.10249 0.10476 0.10906 0.11774 0.11989 0.12460 0.12529 0.13197 0.13687 0.14034 0.14458 0.14706 0.15197 0.15484 0.15781 0.15980 0.16183 0.16914 0.17459 0.17722 0.18079 0.18671 0.18873 0.19146 0.19360 0.20218 0.20296 0.20751 0.21292 0.22120 0.22470 0.22833 0.23876 0.24489 0.25055 0.25599 0.25822 0.26711 0.26801 0.27686 0.28718 0.29607 0.30198 0.30346 0.30898 0.31093 0.31467 0.32660 0.33190 0.33777 0.34755 0.35017 0.35365 0.35940 0.36698 0.36965 0.38066 0.38379 0.38668 0.39478 0.39686 0.40305 0.40661 0.41255 0.41497 0.42676 0.43252 0.43993 0.44310 0.45681 0.46575 0.46814 0.48433 0.48662 0.48993 0.49627 0.50434 0.51176 0.52412 0.52796 0.54022 0.54822 0.55450 0.57323 0.58378 0.58435 0.59839 0.61312 0.62700 0.65025 0.65604 0.66908 0.67908 0.68415 0.69005 0.72363 0.72763 0.73907 0.75781 0.76574 0.79288 0.81097 0.83288 0.85775 0.88154 0.88989 0.89992 0.90444 0.92208 0.92844 0.93408 0.94574 0.96477 0.97231 0.97806 0.98280 1.00781 1.01763 1.02999 1.04941 1.05594 1.06550 1.06880 1.08145 1.09678 1.10754 1.10990 1.11965 1.12939 1.12979 1.14989 1.16105 1.16631 1.17198 1.17768 1.19368 1.20871 1.22588 1.24741 1.26252 1.28107 1.29092 1.31059 1.32300 1.34493 1.38011 1.40049 1.43722 1.45926 1.49882 1.55226 1.63301 1.67963 1.74235 22.33887 22.44799 22.52829 22.58491 22.59350 22.60642 22.62208 22.63509 22.64270 22.66807 22.68482 22.68733 22.72040 22.72752 22.73080 22.74976 22.76268 22.76862 22.82662 31.60035 41.52816 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 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 -0.436300 -0.043635 0.184937 -0.231573 -0.090777 -0.182704 -0.457583 0.335774 -0.412515 0.272967 -0.602143 -0.797839 -0.808432 -0.490301 0.524134 -0.595886 -0.390287 -0.400952 0.269342 -0.418136 -0.861812 0.211703 0.220955 0.235963 0.193103 0.211697 0.207384 0.221389 0.205781 0.203484 0.203685 0.221772 0.235314 0.234378 0.226393 0.212148 0.214594 0.208348 0.222440 0.230249 0.220492 0.250669 0.239975 0.227928 0.223565 0.350312 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 N C C C C C C C C C C C C C C C C C C C -0.085987 -0.043635 0.184937 -0.019870 0.130178 0.053259 -0.052784 0.335774 0.016259 0.272967 -0.192878 -0.137068 -0.135513 -0.067358 0.524134 -0.373445 -0.160038 -0.180461 0.269342 -0.167467 -0.170344 0.00000 -2.78311407e-02 -4.59700850e-01 -1.03209653e-02 2.22185996e+02 -5.42402255e+00 2.18879685e+02 9.32947435e+00 8.09516051e+00 1.66799233e+02 -18.8483 -8.4288 -0.0009 -0.0005 0.0005 10.7910 52.9384 61.5463 115.3590 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 52.9133 61.5273 115.3498 117.4837 163.8217 179.6816 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