Gaussian 09 GINC-KIMIK2025 CBGUSER 000064338 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:19,18,17,15,16,13,14,10,11,12,7,8,9,4,5,6,3,2,1/E:(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)/rA:49NNCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5315.inp" -scrdir="/scratch/" chk=000064338.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000064338 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 3 13 14 15 16 17 7 8 9 7 10 11 20 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 39 40 41 42 18 43 44 19 45 46 47 48 49 1.4616 1.468 1.4681 1.4681 1.468 1.4616 1.5444 1.5444 1.5454 1.5397 1.5381 1.5383 1.0958 1.5397 1.5383 1.5382 1.096 1.5396 1.5383 1.5382 1.0958 1.0948 1.0978 1.0943 1.0943 1.0979 1.0947 1.0968 1.0969 1.0969 1.097 1.097 1.0969 1.5327 1.0943 1.0928 1.5325 1.0932 1.0944 1.0987 1.0971 1.0937 1.0985 1.5266 1.0979 1.0971 1.5209 1.0965 1.0936 1.0948 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 13 15 15 16 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 1 1 1 15 15 35 1 1 1 16 16 37 2 2 2 13 13 39 2 2 2 14 14 41 2 2 2 18 18 43 17 17 17 19 19 45 18 18 18 47 47 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 14 16 17 17 7 8 9 8 9 9 10 11 20 11 20 20 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 110.8072 110.8062 110.4447 110.4123 110.7973 110.813 109.7179 110.4143 109.7213 108.9907 108.9828 108.9865 109.2157 109.219 109.7685 109.2201 109.7329 109.6675 109.2191 109.2145 109.8229 109.2203 109.6761 109.6708 109.2066 109.2093 109.7656 109.2259 109.6641 109.7522 110.0964 113.0562 110.7531 105.7075 109.7372 107.3188 110.0934 113.101 113.1076 106.1904 106.6842 107.2318 110.0828 110.6423 112.9978 109.7167 106.101 107.1455 110.0822 109.9289 110.0287 109.9207 109.9961 106.8311 110.094 109.9513 109.9458 109.9655 109.9504 106.8813 110.099 109.9194 110.0195 109.9092 110.0131 106.8268 110.8824 113.5992 112.2569 106.3798 105.0158 108.1861 110.8577 112.0558 113.5891 104.5635 107.0314 108.2288 110.8542 110.8691 109.7244 109.6081 108.4393 107.2461 110.8388 111.9373 111.1479 104.8931 109.9286 107.8754 110.3022 111.1652 109.478 109.8385 108.7077 107.2683 111.3482 110.4718 112.3817 109.2992 105.3144 107.8263 111.071 110.9696 110.3279 108.2988 108.067 107.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 1 1 1 35 35 35 36 36 36 1 1 1 37 37 37 38 38 38 2 2 2 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 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 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 8 9 7 8 9 15 35 36 15 35 36 16 37 38 16 37 38 13 39 40 13 39 40 14 41 42 14 41 42 18 43 44 18 43 44 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49 179.9973 -59.8543 60.291 -57.0366 63.1117 -176.7429 179.8311 60.0923 -63.0552 56.6561 -63.0827 173.7697 -179.878 63.7174 -59.3212 -56.7024 -173.107 63.8544 56.7637 -65.2119 176.5096 179.9179 57.9423 -60.3363 -56.8153 -173.5447 65.7516 -179.9604 63.3103 -57.3935 178.5868 -59.3224 59.0098 -58.4907 63.6001 -178.0678 -179.5675 62.4609 -58.0209 59.4215 -58.5502 -179.032 -59.4107 -177.3823 62.1359 179.9988 61.3901 -60.7617 -59.4169 -178.0256 59.8226 59.4129 -59.1958 178.6524 179.5771 58.1385 -62.0014 59.4225 -62.0161 177.844 -59.4123 179.1491 59.0092 -59.6955 62.7229 178.1547 59.6913 -177.8904 -62.4585 179.9588 -57.6229 57.809 59.8234 -178.9492 -61.5627 -59.5627 61.6646 179.0511 -179.8091 -58.5817 58.8048 -59.8356 61.4698 178.8814 59.5485 -179.1461 -61.7345 179.835 -58.8596 58.552 59.6875 -177.5439 -63.3988 -59.6989 63.0697 177.2148 179.999 -57.2324 56.9127 -59.8228 178.9449 61.5828 59.56 -61.6723 -179.0344 179.7757 58.5434 -58.8186 59.8435 -178.9387 -61.5687 -59.5422 61.6756 179.0456 -179.7612 -58.5434 58.8266 -59.699 62.2901 177.7191 59.6837 -178.3272 -62.8982 -179.9527 -57.9637 57.4653 59.848 -61.4489 -178.8717 -59.5243 179.1788 61.756 -179.8359 58.8672 -58.5556 -59.8463 178.9299 61.5698 59.5244 -61.6995 -179.0596 179.7819 58.558 -58.8021 -56.9336 65.7762 -177.4455 67.0356 -170.2546 -53.4763 -178.4039 -55.6941 61.0842 57.0311 178.0197 -66.2414 177.9733 -61.0382 54.7008 -67.3433 53.6453 169.3842 -179.1227 -57.4757 62.9969 58.0073 179.6542 -59.8732 -59.0802 62.5667 -176.9607 -60.1719 60.3586 -179.9842 177.502 -61.9675 57.6896 61.8951 -177.5744 -57.9173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 13622 LenP2D= 43722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00168 0.00361 0.00465 0.00687 0.00847 0.00860 0.00934 0.00951 0.00955 0.01075 0.01101 0.01116 0.01567 0.02351 0.02750 0.02818 0.02828 0.03687 0.03885 0.04125 0.04152 0.04272 0.04351 0.04507 0.04584 0.04615 0.04630 0.04647 0.04658 0.04680 0.04761 0.04856 0.04878 0.04942 0.05122 0.05130 0.05393 0.05402 0.05505 0.05550 0.05568 0.05575 0.05713 0.06119 0.06162 0.06208 0.06445 0.06503 0.07163 0.07212 0.07504 0.07655 0.07744 0.07751 0.07819 0.07845 0.07951 0.08015 0.08152 0.08300 0.08682 0.08763 0.08776 0.08981 0.09001 0.09097 0.09156 0.09309 0.09500 0.09573 0.09680 0.10296 0.10626 0.12027 0.12479 0.12964 0.14239 0.14863 0.15124 0.15916 0.16017 0.16044 0.17286 0.18195 0.20874 0.21665 0.23210 0.23233 0.24879 0.25078 0.25126 0.25477 0.25686 0.26233 0.26323 0.27548 0.27813 0.28143 0.28665 0.28857 0.29093 0.29364 0.29795 0.30691 0.32821 0.33135 0.33850 0.33870 0.33909 0.33931 0.33988 0.34010 0.34016 0.34024 0.34026 0.34027 0.34032 0.34051 0.34059 0.34093 0.34140 0.34152 0.34203 0.34208 0.34260 0.34273 0.34289 0.34297 0.34330 0.34341 0.34374 0.34392 0.34429 0.34717 0.35074 0.35386 0.36447 0.37992 0.38365 0.42531 RFO step: Lambda=-1.57082917D-09. 1 2 3 0.00139751 0.00000106 0.00000000 0.00000067 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.85445 2.80795 2.80815 2.80371 2.80333 2.80421 2.94830 2.95998 2.94726 2.93157 2.93580 2.92860 2.09436 2.93839 2.93438 2.93389 2.09506 2.93425 2.92840 2.93488 2.09427 2.09142 2.09287 2.09508 2.09432 2.09389 2.09189 2.09492 2.09561 2.09502 2.09493 2.09505 2.09561 2.90898 2.11407 2.08204 2.90790 2.08293 2.11292 2.11784 2.09203 2.08790 2.11848 2.91562 2.12295 2.09477 2.91811 2.09124 2.09249 2.09144 2.09114 2.08837 2.03624 2.02002 1.88985 1.91032 1.94969 1.97603 1.90045 1.98927 1.91463 1.89423 1.87302 1.88874 1.90684 1.91390 1.90127 1.91457 1.91231 1.91485 1.91032 1.91417 1.90686 1.90822 1.91235 1.91188 1.91918 1.90400 1.89921 1.91246 1.91581 1.91307 1.94103 1.92952 1.89337 1.88889 1.93693 1.87314 1.92764 1.91560 1.91924 1.91822 1.91094 1.87138 1.94065 1.89840 1.92881 1.93599 1.88329 1.87577 1.91027 1.92185 1.91937 1.92137 1.91981 1.87092 1.90026 1.92054 1.92534 1.92161 1.92344 1.87270 1.90994 1.92090 1.92008 1.92186 1.92040 1.87041 1.92350 1.95901 1.91863 1.89020 1.88232 1.88815 1.93025 1.91853 1.95629 1.88738 1.88350 1.88591 1.94084 1.94583 1.89394 1.88959 1.90631 1.88630 1.93306 1.90620 1.94023 1.89858 1.89735 1.88741 1.98489 1.94465 1.87285 1.90455 1.89139 1.86041 1.95170 1.89152 1.92491 1.92641 1.90342 1.86391 1.94025 1.94006 1.94120 1.87875 1.88048 1.88029 2.96257 -1.20320 0.91756 -1.06594 1.05147 -3.11096 -2.93095 1.24388 -0.85850 1.03680 -1.07155 3.10926 2.91639 0.83356 -1.26412 -1.04278 -3.12561 1.05990 0.98937 -1.12126 3.08647 -3.09116 1.08138 -0.99407 -0.98652 -3.07713 1.12484 3.10914 1.01853 -1.06269 2.91386 -1.20801 0.82235 -1.20313 0.95819 2.98855 -3.09607 1.08829 -0.96119 1.01264 -1.08617 -3.13566 -1.02477 -3.12359 1.11011 -3.13285 1.03270 -1.02193 -1.01199 -3.12962 1.09893 1.01530 -1.10234 3.12622 3.07958 0.94274 -1.11255 1.01746 -1.11939 3.10851 -1.02356 3.12278 1.06749 -1.03943 1.08324 3.13427 1.05945 -3.10106 -1.05003 -3.12793 -1.00525 1.04578 1.04764 -3.12116 -1.06325 -1.05083 1.06355 3.12146 3.12931 -1.03949 1.01842 -1.03888 1.06863 3.13156 1.05529 -3.12038 -1.05745 -3.12639 -1.01888 1.04405 1.04789 -3.11921 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0.00015 0.00015 0.00025 -0.00016 -0.00025 -0.00028 -0.00015 -0.00024 -0.00027 -0.00011 -0.00020 -0.00023 0.00002 0.00001 0.00002 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00004 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00008 -0.00007 -0.00003 -0.00008 -0.00008 -0.00001 -0.00006 -0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00002 0.00003 0.00003 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 -0.00014 -0.00020 -0.00022 -0.00014 -0.00021 -0.00023 -0.00010 -0.00016 -0.00018 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00022 -0.00022 -0.00015 -0.00031 -0.00032 -0.00025 -0.00033 -0.00034 -0.00027 -0.00018 -0.00013 -0.00020 -0.00025 -0.00019 -0.00027 -0.00028 -0.00022 -0.00030 -0.00031 -0.00029 -0.00032 -0.00031 -0.00030 -0.00033 -0.00032 -0.00031 -0.00034 -0.00028 -0.00027 -0.00028 -0.00029 -0.00028 -0.00030 -0.00027 -0.00026 -0.00028 2.85445 2.80798 2.80814 2.80372 2.80331 2.80421 2.94828 2.95999 2.94729 2.93159 2.93579 2.92858 2.09436 2.93839 2.93437 2.93390 2.09506 2.93423 2.92841 2.93487 2.09427 2.09142 2.09288 2.09506 2.09433 2.09387 2.09188 2.09492 2.09561 2.09502 2.09493 2.09506 2.09561 2.90896 2.11405 2.08205 2.90792 2.08291 2.11294 2.11783 2.09203 2.08790 2.11849 2.91563 2.12294 2.09476 2.91811 2.09124 2.09249 2.09144 2.09115 2.08837 2.03598 2.02023 1.88984 1.91028 1.94979 1.97602 1.90065 1.98929 1.91445 1.89415 1.87301 1.88879 1.90678 1.91401 1.90122 1.91456 1.91232 1.91485 1.91036 1.91415 1.90686 1.90822 1.91235 1.91187 1.91909 1.90403 1.89923 1.91248 1.91581 1.91308 1.94103 1.92953 1.89346 1.88874 1.93694 1.87318 1.92764 1.91561 1.91925 1.91813 1.91101 1.87139 1.94069 1.89831 1.92884 1.93602 1.88333 1.87572 1.91026 1.92186 1.91939 1.92137 1.91981 1.87092 1.90026 1.92057 1.92531 1.92159 1.92348 1.87270 1.90995 1.92091 1.92007 1.92186 1.92040 1.87041 1.92357 1.95895 1.91863 1.89009 1.88244 1.88813 1.93027 1.91854 1.95633 1.88722 1.88354 1.88594 1.94070 1.94586 1.89395 1.88966 1.90633 1.88631 1.93317 1.90622 1.94021 1.89853 1.89732 1.88738 1.98483 1.94467 1.87287 1.90457 1.89139 1.86041 1.95173 1.89151 1.92489 1.92641 1.90343 1.86389 1.94026 1.94007 1.94119 1.87875 1.88048 1.88029 2.96501 -1.20070 0.91999 -1.06357 1.05390 -3.10859 -2.93086 1.24410 -0.85822 1.03684 -1.07138 3.10949 2.91685 0.83419 -1.26357 -1.04252 -3.12517 1.06025 0.98953 -1.12111 3.08658 -3.09097 1.08157 -0.99393 -0.98657 -3.07719 1.12481 3.10900 1.01837 -1.06281 2.91339 -1.20847 0.82191 -1.20358 0.95775 2.98813 -3.09582 1.08874 -0.96086 1.01280 -1.08583 -3.13542 -1.02463 -3.12326 1.11033 -3.13310 1.03256 -1.02209 -1.01203 -3.12956 1.09898 1.01524 -1.10229 3.12624 3.07980 0.94295 -1.11223 1.01754 -1.11931 3.10869 -1.02341 3.12293 1.06774 -1.03960 1.08299 3.13398 1.05930 -3.10130 -1.05030 -3.12804 -1.00545 1.04555 1.04766 -3.12115 -1.06322 -1.05091 1.06347 3.12140 3.12924 -1.03957 1.01835 -1.03884 1.06866 3.13159 1.05532 -3.12036 -1.05743 -3.12636 -1.01886 1.04407 1.04787 -3.11929 -1.06804 -1.04555 1.07048 3.12172 -3.14130 -1.02527 1.02597 -1.05722 3.11129 1.05341 1.03983 -1.07484 -3.13272 3.13531 1.02064 -1.03724 1.05169 -3.11730 -1.06016 -1.04303 1.07116 3.12830 -3.13880 -1.02461 1.03253 -1.04892 1.06598 3.11628 1.04885 -3.11944 -1.06914 3.13540 -1.03289 1.01741 1.03519 -1.07168 -3.13411 -1.05745 3.11886 1.05643 3.12400 1.01712 -1.04531 -1.04561 3.12395 1.06604 1.05622 -1.05740 -3.11531 -3.12357 1.04600 -1.01191 -1.03141 1.11193 -3.12111 1.11757 -3.02227 -0.97212 -3.12606 -0.98272 1.06743 1.03392 3.12915 -1.10265 3.13538 -1.05257 0.99881 -1.11176 0.98347 3.03486 -3.05868 -0.93136 1.10327 1.04158 -3.11428 -1.07965 -0.97773 1.14960 -3.09896 -1.03758 1.05498 -3.13308 3.13846 -1.05217 1.04296 1.09599 -3.09464 -0.99951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.007767 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168438e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 3 13 14 15 16 17 7 8 9 7 10 11 20 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 39 40 41 42 18 43 44 19 45 46 47 48 49 1.5105 1.4859 1.486 1.4837 1.4835 1.4839 1.5602 1.5664 1.5596 1.5513 1.5536 1.5497 1.1083 1.5549 1.5528 1.5525 1.1087 1.5527 1.5496 1.5531 1.1082 1.1067 1.1075 1.1087 1.1083 1.108 1.107 1.1086 1.1089 1.1086 1.1086 1.1087 1.1089 1.5394 1.1187 1.1018 1.5388 1.1022 1.1181 1.1207 1.1071 1.1049 1.1211 1.5429 1.1234 1.1085 1.5442 1.1066 1.1073 1.1067 1.1066 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 3 3 13 15 15 16 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 1 1 1 15 15 35 1 1 1 16 16 37 2 2 2 13 13 39 2 2 2 14 14 41 2 2 2 18 18 43 17 17 17 19 19 45 18 18 18 47 47 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 14 16 17 17 7 8 9 8 9 9 10 11 20 11 20 20 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 116.6678 115.7389 108.2803 109.4535 111.7087 113.2182 108.8879 113.977 109.7003 108.5313 107.3161 108.2168 109.2537 109.6582 108.935 109.6969 109.5675 109.7127 109.4531 109.674 109.2551 109.3331 109.5698 109.5426 109.9612 109.091 108.8165 109.576 109.7676 109.6108 111.2131 110.5531 108.4822 108.2255 110.9776 107.3229 110.4456 109.756 109.9645 109.9059 109.4887 107.222 111.1911 108.7701 110.5129 110.924 107.9046 107.4738 109.4507 110.114 109.972 110.0862 109.9969 107.1959 108.877 110.0388 110.314 110.1002 110.2053 107.2976 109.4317 110.0596 110.0122 110.1147 110.031 107.1667 110.2083 112.2429 109.9292 108.3006 107.849 108.1832 110.595 109.9234 112.0871 108.1388 107.9168 108.0545 111.2021 111.4877 108.5148 108.2657 109.2232 108.077 110.7563 109.2174 111.167 108.7806 108.7102 108.1404 113.7255 111.4203 107.3065 109.1225 108.3688 106.5937 111.8239 108.3759 110.289 110.3754 109.0582 106.794 111.168 111.1573 111.2225 107.6444 107.7433 107.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 1 1 1 35 35 35 36 36 36 1 1 1 37 37 37 38 38 38 2 2 2 43 43 43 44 44 44 17 17 17 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 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 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 8 9 7 8 9 15 35 36 15 35 36 16 37 38 16 37 38 13 39 40 13 39 40 14 41 42 14 41 42 18 43 44 18 43 44 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 169.743 -68.9382 52.5721 -61.0739 60.2449 -178.2448 -167.9311 71.2693 -49.1883 59.4043 -61.3952 178.1472 167.0969 47.7596 -72.4287 -59.7468 -179.0841 60.7276 56.687 -64.2436 176.8418 -177.1106 61.9588 -56.9558 -56.5235 -176.3065 64.4484 178.1405 58.3575 -60.8877 166.9516 -69.2136 47.1175 -68.9343 54.9005 171.2315 -177.392 62.3547 -55.0722 58.0202 -62.2332 -179.6601 -58.7151 -178.9684 63.6047 -179.4993 59.1693 -58.5523 -57.9828 -179.3142 62.9642 58.1722 -63.1592 179.1192 176.4471 54.0149 -63.7443 58.2959 -64.1363 178.1045 -58.6457 178.922 61.1629 -59.5552 62.0651 179.5804 60.7021 -177.6776 -60.1623 -179.217 -57.5967 59.9186 60.0253 -178.8294 -60.9196 -60.2083 60.937 178.8467 179.2962 -59.5585 58.3512 -59.5235 61.2281 179.4253 60.4637 -178.7848 -60.5875 -179.129 -58.3774 59.8199 60.0398 -178.7178 -61.1902 -59.904 61.3384 178.866 -179.9827 -58.7403 58.7873 -60.5767 178.2613 60.3532 59.5759 -61.5862 -179.4943 179.6388 58.4768 -59.4313 60.2542 -178.6118 -60.7462 -59.7628 61.3712 179.2367 -179.8424 -58.7084 59.1571 -60.091 61.0875 178.5623 60.1029 -178.7186 -61.2439 179.6507 -59.1708 58.304 59.3105 -61.4033 -179.5717 -60.5891 178.6971 60.5287 178.9915 58.2776 -59.8907 -59.9103 178.989 61.0787 60.5202 -60.5804 -178.4907 -178.965 59.9344 -57.9759 -59.0832 63.7215 -178.8177 64.0502 -173.145 -55.6842 -179.0906 -56.2859 61.1749 59.2497 179.2941 -63.1657 179.6587 -60.2969 57.2434 -63.683 56.3614 173.9016 -175.2319 -53.3462 63.231 59.6962 -178.4181 -61.8408 -56.0012 65.8846 -177.5382 -59.4331 60.461 -179.4962 179.8373 -60.2685 59.7742 62.8111 -177.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 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4.483433 3.837932 3.114975 1.542882 0.000000 6.750360 3.892022 8.231993 10.361292 10.329876 10.591204 8.827809 8.788495 9.093566 10.775588 11.039525 11.001662 6.329805 5.973946 4.993513 4.536222 2.556649 1.544197 0.000000 4.672958 7.390085 3.520172 1.108286 3.500662 3.489735 2.179613 3.977176 3.961043 2.189782 2.188308 3.973383 5.999686 5.079591 7.104906 6.343443 8.673529 9.446703 10.859401 0.000000 4.754098 7.137147 3.522970 3.501202 1.108660 3.500155 3.973452 2.187215 3.967393 2.189429 3.979760 2.188853 5.300564 5.193955 6.785050 6.703629 8.619566 9.300490 10.823571 4.348529 0.000000 4.683588 7.396250 3.519415 3.490133 3.500143 1.108238 3.954770 3.976735 2.179276 3.976191 2.188889 2.189879 5.039183 6.005203 6.349396 7.145487 8.690067 9.915555 11.232774 4.343503 4.347946 0.000000 2.772076 5.129030 2.207124 2.169194 3.361554 3.964111 1.106733 2.798412 3.492631 2.760161 3.485885 4.323447 4.219093 2.707246 5.144613 3.994604 6.411670 7.051386 8.498469 2.473340 4.184637 5.007432 0.000000 2.681046 5.231442 2.180874 2.205292 3.978079 3.346978 1.107498 3.497495 2.751826 3.507959 2.791817 4.322260 4.037831 3.291521 4.861387 4.259999 6.405097 7.345394 8.671459 2.530985 5.025394 4.161232 1.783629 0.000000 2.836393 4.876943 2.203766 3.990211 2.195640 3.380652 3.507495 1.108668 2.790328 3.504637 4.353736 2.790964 2.923633 3.468069 4.399351 4.783820 6.340504 7.159063 8.630165 5.031203 2.516076 4.191405 3.814961 4.349970 0.000000 2.834811 4.880842 2.206162 3.376141 2.189952 3.988058 2.798054 1.108266 3.504557 2.779097 4.350125 3.503206 3.598087 2.802369 4.857620 4.301716 6.338958 6.901606 8.439454 4.187293 2.509786 5.029056 2.602023 3.801061 1.784648 0.000000 2.692964 5.233135 2.184555 3.363315 3.978918 2.206270 2.760930 3.496222 1.108037 4.331766 2.805872 3.506611 3.178892 4.099782 4.205281 4.943894 6.414860 7.693155 8.940448 4.181830 5.024103 2.525069 3.777821 2.535043 3.792051 4.353581 0.000000 2.797903 5.146209 2.206306 3.962686 3.342267 2.166394 3.492495 2.782170 1.106979 4.311683 3.487863 2.746091 2.679694 4.203849 4.043028 5.188467 6.444908 7.678856 8.982573 5.008768 4.161453 2.472579 4.366508 3.773253 2.581170 3.803115 1.785988 0.000000 5.456525 8.210013 4.017937 2.197048 2.196030 3.368670 3.501654 3.506349 4.330660 1.108584 2.788244 2.787290 6.463651 5.915951 7.861029 7.415757 9.648766 10.375330 11.884096 2.527864 2.520001 4.199456 3.765865 4.367018 4.358975 3.785458 5.066993 5.035565 0.000000 4.550821 7.023690 3.381461 2.195493 2.195153 3.975517 2.778480 2.779558 4.318424 1.108946 3.504478 3.502625 5.690852 4.611362 6.957580 6.102885 8.432465 8.979121 10.500770 2.518092 2.524975 5.026797 2.544729 3.795677 3.789523 2.560263 5.046687 5.038322 1.784829 0.000000 4.516277 7.327517 3.411593 2.192768 3.989534 2.193464 2.786426 4.354269 2.795446 3.505513 1.108637 3.504102 5.484627 5.548143 6.572680 6.626682 8.546080 9.656323 10.964069 2.517880 5.033790 2.518906 3.778801 2.584575 5.081920 5.079397 2.603745 3.789240 3.797746 4.357119 0.000000 5.437228 8.363493 4.030343 2.196263 3.371301 2.194778 3.505270 4.348986 3.509061 2.787390 1.108590 2.782510 6.353841 6.372863 7.659588 7.676017 9.705767 10.727608 12.127621 2.531344 4.188439 2.530869 4.336543 3.808213 5.073699 5.069108 3.819643 4.334457 2.578659 3.797714 1.785753 0.000000 5.464438 8.217334 4.018876 3.363013 2.195516 2.196683 4.327220 3.508613 3.500824 2.785045 2.782493 1.108655 5.960091 6.413400 7.470805 7.840372 9.661719 10.636476 12.093014 4.190785 2.520467 2.530542 5.044193 5.053831 3.798574 4.354707 4.366806 3.754544 2.579077 3.797454 3.792962 2.569344 0.000000 4.572804 7.042905 3.389524 3.976256 2.195126 2.195826 4.323077 2.787135 2.778000 3.502780 3.503084 1.108948 4.676408 5.628263 6.194369 6.946800 8.462407 9.485379 10.900581 5.025947 2.522784 2.516793 5.054498 5.040534 2.578082 3.793928 3.791602 2.530453 3.798212 4.357541 4.357310 3.791812 1.784553 0.000000 2.172076 2.765339 2.948013 5.479960 4.487224 4.816218 4.372894 3.041669 3.503619 5.513163 5.793934 4.854538 1.118716 2.703163 2.168565 3.290518 4.115468 5.096536 6.456770 6.432027 4.951390 5.438755 4.596202 4.770713 2.453591 3.302208 3.980468 3.041860 6.508262 5.675339 6.138406 6.748552 5.950276 4.527694 0.000000 2.130224 3.426338 2.741501 5.161624 4.672093 4.005188 4.124520 3.500864 2.537621 5.588811 5.054363 4.540066 1.101768 3.376812 2.150172 3.859820 4.600676 5.917119 7.131251 6.115384 5.404640 4.372404 4.716150 4.208200 3.117865 4.155432 2.654116 1.979201 6.509195 6.029775 5.158281 6.045662 5.616521 4.257537 1.798522 0.000000 2.130598 3.424077 2.714351 4.008855 4.521661 5.170775 2.588704 3.327001 4.161714 4.423822 5.101153 5.506041 3.377347 1.102238 3.854998 2.153806 4.623233 5.123044 6.579709 4.409191 5.204990 6.148022 1.954711 2.848068 3.967592 2.869419 4.338565 4.723142 5.507053 4.088079 5.274417 6.074323 6.423391 5.935883 3.720756 4.230824 0.000000 2.169771 2.747434 2.939305 4.884429 4.408975 5.442534 3.613470 2.936705 4.331603 4.859330 5.826308 5.426117 2.695069 1.118109 3.269501 2.162555 4.113565 4.542053 6.083426 5.552184 4.838581 6.382634 3.201913 4.133890 3.107885 2.371904 4.778681 4.492946 5.948629 4.549386 6.202088 6.773264 6.428236 5.546093 2.505376 3.717362 1.796943 0.000000 2.746231 2.162262 4.086456 6.341048 6.518054 5.863121 4.944695 5.173972 4.317812 7.068211 6.481792 6.643765 2.169581 3.296610 1.120713 2.734953 2.757722 4.249881 5.238459 7.037958 7.319262 6.281340 5.252432 4.621312 5.059109 5.459233 3.934771 4.196810 8.091190 7.284580 6.281115 7.574554 7.715333 6.566242 3.087306 2.441089 4.105576 3.986284 0.000000 3.434303 2.114228 4.699807 7.217829 6.748883 6.450018 5.904987 5.324890 4.938513 7.616697 7.363677 6.893451 2.171962 3.849040 1.107056 3.378798 2.666134 4.028330 4.993095 8.060913 7.341450 6.846140 6.160430 5.870173 4.855806 5.576054 4.884791 4.454078 8.634911 7.805696 7.378988 8.406461 7.991948 6.552543 2.460624 2.481950 4.893143 4.062102 1.803200 0.000000 3.432503 2.121407 4.680608 6.440625 6.644852 7.222828 4.953342 5.213300 5.929751 6.808043 7.387828 7.559003 3.857390 2.164100 3.382310 1.104868 2.714914 2.754817 4.183752 6.854573 7.197183 8.085014 4.422636 4.980784 5.441010 4.703550 5.958340 6.173598 7.906075 6.429362 7.450534 8.419107 8.572345 7.742775 4.082482 4.896636 2.472369 2.450274 3.753299 4.212833 0.000000 2.755137 2.158337 4.085917 5.823689 6.466148 6.401985 4.275306 5.116467 5.032733 6.560862 6.513039 7.084467 3.306268 2.175174 2.732049 1.121053 2.771735 3.562497 4.770755 6.225449 7.244426 7.134888 4.061656 3.948003 5.420155 4.945008 4.762546 5.371882 7.638735 6.427315 6.346305 7.597913 8.099951 7.325294 4.004036 4.106149 2.458785 3.087724 2.565939 3.745979 1.802434 0.000000 4.550910 2.163736 6.051072 8.151289 8.431287 8.225962 6.614500 6.956913 6.705701 8.814944 8.632395 8.887715 4.235167 4.174302 2.817593 2.730996 1.123418 2.185903 2.796630 8.665241 9.126056 8.783636 6.516613 6.278147 6.910068 6.855846 6.371843 6.688913 9.904298 8.739926 8.424017 9.739437 9.969605 8.870192 4.769941 4.894538 4.814397 4.704370 2.654274 3.163315 3.042057 2.549177 0.000000 4.835578 2.099879 6.306541 8.695798 8.457113 8.407588 7.221366 6.932362 6.870786 9.130853 9.096970 8.859231 4.015158 4.584848 2.572148 3.403448 1.108503 2.164994 2.749119 9.380742 9.011854 8.914371 7.190157 7.091056 6.607196 6.874959 6.727016 6.577223 10.214133 9.097328 9.041206 10.182037 9.967362 8.627299 4.215496 4.628754 5.488327 4.772157 2.933548 2.299355 3.743765 3.718540 1.789449 0.000000 5.458447 2.727499 6.829193 9.020887 8.625108 9.256855 7.563589 7.083611 7.838902 9.183554 9.791793 9.420508 5.021056 4.550246 4.034721 3.434203 2.163713 1.106637 2.190694 9.610740 8.982671 9.987837 7.177626 7.660250 6.856702 6.639521 7.931149 7.681478 10.279034 8.856556 9.914823 10.833833 10.495312 9.278414 4.857216 5.965219 5.265367 4.336745 4.694164 4.104661 3.024042 4.152307 3.092688 2.515806 0.000000 5.284544 2.832560 6.673518 8.579625 8.679663 9.170983 7.068132 7.185966 7.770805 8.951705 9.442861 9.526207 5.264881 4.215832 4.249050 2.844815 2.188930 1.107299 2.174237 8.995529 9.175073 9.947987 6.584347 6.993707 7.222587 6.697555 7.705958 7.849222 10.053596 8.570113 9.434612 10.500751 10.577294 9.580132 5.408774 6.237348 4.639202 4.337559 4.576160 4.683910 2.169788 3.216836 2.535985 3.090246 1.777318 0.000000 6.941206 4.229787 8.436527 10.465834 10.681135 10.739469 8.915574 9.165543 9.233120 11.028796 11.098916 11.293586 6.619996 6.237559 5.212462 4.718721 2.819678 2.200842 1.106744 10.898340 11.265733 11.345365 8.621268 8.624201 9.088881 8.869086 8.951227 9.195246 12.133550 10.789131 10.914693 12.198622 12.378651 11.254647 6.920560 7.357187 6.756627 6.530582 5.220779 5.298858 4.439476 4.689778 2.598245 3.101488 3.115700 2.547225 0.000000 7.106051 4.187258 8.591632 10.860899 10.664198 10.849018 9.343278 9.112034 9.327163 11.244482 11.432321 11.236831 6.461522 6.492037 5.075302 5.118980 2.827575 2.200586 1.106585 11.440739 11.133903 11.419037 9.107814 9.205635 8.827482 8.846910 9.185225 9.089651 12.348070 11.040662 11.369559 12.521381 12.340925 11.031343 6.527367 7.165522 7.222738 6.548543 5.364874 4.831266 4.927374 5.402179 3.176054 2.562261 2.550111 3.103536 1.786575 0.000000 7.532519 4.722779 8.977360 11.029066 10.965599 11.408936 9.509687 9.432566 9.943785 11.368674 11.810130 11.743121 7.191288 6.605253 5.941709 5.217421 3.521796 2.200298 1.105115 11.484685 11.396544 12.104927 9.076393 9.405191 9.297936 8.976740 9.843865 9.861240 12.473401 11.001478 11.775608 12.883548 12.821740 11.662255 7.230358 8.055296 7.128355 6.612873 6.250359 5.969246 4.663212 5.516617 3.807476 3.771696 2.547194 2.511351 1.786516 1.786269 0.000000 1.1490264 0.1572955 0.1528920 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= 243 243 243 243 243 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 13476 LenP2D= 43027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.21D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -773.760131793352 -773.870721108940 -0.110589315588 -774.188779739760 -0.318058630820 -774.193373642075 -0.004593902315 -774.197653027450 -0.004279385375 -774.197691723130 -0.000038695680 -774.197704986040 -0.000013262910 -774.197448746158 0.000256239883 -774.197449158094 -0.000000411936 -774.197449225590 -0.000000067496 -774.197449314884 -0.000000089294 -774.197449318048 -0.000000003164 -774.197449318148 -0.000000000100 -774.197449318169 -0.000000000021 -774.197449318 14 7.712223952033e+02 -4.998116374944e+03 1.852706804152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87124271e-02 -5.09186358e-02 -3.54707124e-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 47 48 49 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008714635 0.001174730 0.004543813 -0.000046851 0.000525026 -0.006154995 0.009131693 -0.000332677 -0.001213115 0.001495796 0.006811740 -0.000486932 0.003337742 -0.000364400 0.005345115 -0.000064228 -0.006501537 0.000530182 0.012091558 -0.002881301 0.000206085 0.021939049 -0.002533239 -0.012110474 0.011679984 0.000216771 0.000586395 0.002450774 -0.001769308 -0.001326452 0.004024082 -0.000253038 0.001363660 0.002819377 0.001053744 -0.001641766 -0.025433310 0.008713187 0.008964523 -0.024210621 0.001731705 0.013649873 0.006442617 -0.003345988 -0.005490640 0.013969934 -0.001741181 -0.008777397 -0.001359131 -0.010470923 -0.013334670 -0.011904628 0.000128169 0.002859208 -0.006694774 0.001014523 -0.002789838 0.001973817 -0.006254268 0.003840262 0.000850537 -0.000806742 -0.007756613 0.003179545 0.006389513 0.002625375 -0.006986551 -0.002797037 -0.003131256 -0.003563070 0.002837769 0.005553970 -0.005862384 0.006265103 -0.000086693 -0.006821263 -0.005259744 0.000789179 -0.003870378 -0.001243757 0.005853327 -0.006498884 0.003713440 -0.003941595 0.007621425 -0.001251485 -0.001450572 -0.003921177 -0.006582051 -0.002687741 -0.000996060 0.000793165 0.007595556 0.007898320 -0.000794390 -0.001278037 0.007580759 -0.000449990 -0.001541241 -0.002795440 0.006576864 -0.003872267 0.002118319 -0.001417587 -0.011784339 0.007700064 0.001880970 0.002975981 0.007089363 -0.002137546 0.003315237 0.001644637 -0.001718383 -0.012010101 -0.000108186 0.002449465 0.013992571 -0.003865437 0.003765716 -0.004261564 -0.006853694 -0.001964197 -0.002892203 -0.000806630 0.000895424 0.013968837 -0.003741037 0.001937181 0.015167501 -0.001295610 0.006024374 -0.003525356 0.004690336 -0.000015190 -0.005396183 0.007205418 -0.004428174 0.002448706 -0.002338892 0.001451507 0.006945939 -0.004806350 0.005822208 -0.002775444 -0.005375923 -0.004858163 -0.001403809 0.025433310 0.006510916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.217343966782 -774.219020587576 -0.001676620794 -774.219018742429 0.000001845147 -774.219027820787 -0.000009078358 -774.219169867004 -0.000142046217 -774.219170450521 -0.000000583517 -774.219170439386 0.000000011135 -774.219170617188 -0.000000177802 -774.219170618386 -0.000000001198 -774.219170618501 -0.000000000115 -774.219170618538 -0.000000000037 -774.219170619 11 7.699980003720e+02 -4.933110790269e+03 1.820975136635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.976189 -13.973890 -9.923797 -9.907158 -9.905665 -9.904613 -9.903938 -9.903745 -9.891735 -9.891419 -9.890767 -9.884063 -9.880687 -9.880583 -9.879495 -9.878993 -9.878924 -9.877616 -9.877342 -0.844447 -0.811104 -0.771228 -0.698395 -0.686944 -0.685131 -0.677530 -0.675444 -0.619119 -0.593962 -0.591861 -0.569257 -0.562010 -0.519704 -0.514647 -0.511059 -0.504794 -0.474066 -0.461682 -0.432273 -0.412504 -0.404208 -0.396379 -0.393912 -0.392408 -0.391824 -0.386053 -0.383837 -0.366362 -0.360998 -0.353652 -0.351097 -0.347335 -0.341749 -0.336930 -0.334509 -0.326718 -0.316339 -0.309916 -0.301325 -0.295122 -0.286383 -0.282389 -0.276535 -0.276379 -0.276209 -0.272616 -0.272016 -0.264838 -0.247230 -0.235193 -0.231590 -0.154416 -0.149277 0.067348 0.083746 0.091958 0.096930 0.101680 0.107060 0.109179 0.111597 0.115790 0.118793 0.121882 0.125177 0.129201 0.131110 0.131795 0.142215 0.144511 0.148856 0.150751 0.154169 0.158563 0.169945 0.171009 0.173923 0.176744 0.181398 0.184195 0.186795 0.189037 0.196764 0.198751 0.201137 0.204386 0.207588 0.209295 0.212852 0.213771 0.216504 0.222694 0.227716 0.231681 0.234571 0.236514 0.238944 0.241565 0.245523 0.255504 0.262109 0.271505 0.281055 0.283685 0.285688 0.286105 0.295667 0.302120 0.308314 0.310824 0.317064 0.325661 0.334995 0.344910 0.351224 0.358974 0.364216 0.367792 0.373975 0.379585 0.383842 0.388419 0.404914 0.407451 0.413530 0.416285 0.422031 0.435152 0.448226 0.460450 0.466789 0.470258 0.476841 0.480162 0.481653 0.502508 0.508878 0.517401 0.519713 0.524401 0.533088 0.550506 0.552505 0.556272 0.561566 0.574476 0.591715 0.634505 0.678109 0.689980 0.711237 0.728483 0.735831 0.741895 0.763586 0.782894 0.814515 0.823411 0.857996 0.859692 0.868327 0.881782 0.903463 0.909117 0.929344 0.950082 0.953984 0.956604 0.963520 0.976820 0.993502 1.016457 1.030364 1.032416 1.039976 1.048025 1.053808 1.068962 1.075846 1.087141 1.092019 1.101363 1.102722 1.118473 1.123496 1.139545 1.144868 1.152819 1.170941 1.193850 1.195255 1.217782 1.228120 1.240895 1.248741 1.258867 1.264160 1.269837 1.286862 1.301793 1.321475 1.360425 1.390001 1.399305 1.411661 1.472259 1.502359 1.510791 1.577552 1.601968 1.668536 22.455444 22.513556 22.562370 22.595665 22.606107 22.613745 22.616099 22.635405 22.661593 22.673190 22.685548 22.688718 22.690667 22.706906 22.712082 22.716546 22.722200 31.562499 31.619297 22.049069 22.048535 15.960875 15.958516 15.957458 15.957258 15.956898 15.956836 15.958898 15.958786 15.958808 15.958227 15.957381 15.957487 15.957334 15.957797 15.956211 15.956434 15.956158 1.634345 1.692382 1.357101 1.380488 1.379360 1.389685 1.465408 1.462033 1.521643 1.399238 1.416537 1.510535 1.453803 1.362370 1.309713 1.370419 1.353736 1.282510 0.926449 1.220577 0.999009 1.083006 1.071339 1.079524 1.061083 1.106377 1.185400 1.160746 1.091006 1.183834 1.101667 1.103292 1.171796 1.116661 1.122595 1.104987 1.164930 1.185088 1.304783 1.201505 1.182312 1.304752 1.289230 1.236566 1.265937 1.277917 1.332743 1.328180 1.389244 1.451891 1.337903 1.369715 1.664578 1.702107 1.138675 1.239085 1.052662 1.162995 1.328406 1.091594 1.162822 1.163286 1.140344 1.097769 0.954588 1.126223 1.149412 1.225491 1.330266 1.109332 1.223933 1.196109 1.302937 1.335959 1.142123 1.443546 1.455290 1.394952 1.288910 1.218827 1.151724 1.237173 1.171614 1.229821 1.402172 1.268235 1.251802 1.221969 1.383113 1.462712 1.268758 1.458282 1.305058 1.576394 1.532059 1.579836 1.523694 1.477631 1.465454 1.416353 1.478416 1.516136 1.642977 1.550878 1.378472 1.413924 1.498760 1.484097 1.341503 1.293660 1.489761 1.489330 1.643565 1.596888 1.685821 1.684287 1.757188 1.688200 1.674680 2.062028 1.612422 2.004897 2.038623 2.147707 1.996033 2.146947 2.020975 1.986356 2.086759 2.260609 2.224241 2.732312 2.283384 2.215833 2.213531 2.187868 2.267580 2.204270 2.178841 2.209860 2.478099 2.119406 2.116993 2.309986 2.198793 2.150274 2.190474 2.060380 2.091709 2.057175 1.937870 1.371290 1.631485 2.160555 1.718897 2.254423 2.123540 1.928584 1.957100 2.804812 2.848017 2.617300 2.803550 2.587716 2.709511 2.822413 2.743004 3.045478 3.076138 2.939578 3.018915 2.910572 3.019214 2.663217 3.013418 2.799576 3.058738 3.129484 3.074404 3.052180 2.619910 2.599786 2.690104 2.653591 2.799730 2.818397 2.764135 2.771321 2.752143 2.692865 2.765644 2.772626 2.808133 2.712437 2.763080 2.784823 2.761080 2.730374 2.941141 2.733245 2.829780 2.865756 2.737883 2.847177 2.892576 2.840741 3.241884 3.102344 3.053926 3.409729 3.588749 4.223611 57.421027 57.409183 57.410873 57.414105 57.417041 57.416966 57.403975 57.405018 57.380001 57.378869 57.380057 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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 47 H 1S 2S 48 H 1S 2S 49 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15939 0.83081 0.81783 0.84618 0.89380 0.89710 1.21666 0.08729 0.01838 0.39542 1.15943 0.83084 0.83309 0.75902 0.89563 0.89849 1.21048 0.05596 0.03163 0.39319 1.17445 0.81395 0.72757 0.50426 0.77633 0.88087 0.86865 -0.10645 -0.05861 -0.04608 1.17433 0.81413 0.71867 0.59481 0.85545 0.88626 0.86893 0.03598 0.09282 0.04909 1.17434 0.81411 0.71883 0.59708 0.85172 0.85399 0.90208 0.02673 0.01842 0.13186 1.17433 0.81412 0.71851 0.59667 0.85772 0.89309 0.85942 0.04796 0.10563 0.02768 1.17429 0.81409 0.71956 0.66739 0.86918 0.88844 0.90318 0.10449 0.17192 0.22981 1.17429 0.81413 0.71775 0.67303 0.86743 0.91622 0.87723 0.09478 0.25908 0.13562 1.17429 0.81410 0.71898 0.67359 0.86725 0.87898 0.91516 0.10472 0.15948 0.24795 1.17430 0.81419 0.72071 0.65069 0.90799 0.88467 0.86122 0.20356 0.16177 0.07400 1.17430 0.81419 0.72113 0.64797 0.90166 0.85936 0.89554 0.18738 0.05896 0.18815 1.17430 0.81419 0.72076 0.65004 0.90384 0.88164 0.86860 0.19642 0.14068 0.10289 1.17430 0.81411 0.72857 0.65168 0.87707 0.85302 0.91108 0.07714 0.11158 0.17836 1.17429 0.81412 0.72852 0.65083 0.86487 0.85561 0.92168 0.06875 0.12072 0.17610 1.17434 0.81413 0.73116 0.63057 0.86616 0.84263 0.92009 0.07636 0.12707 0.20649 1.17432 0.81412 0.72991 0.63915 0.87794 0.84721 0.90872 0.07436 0.12049 0.19200 1.17437 0.81419 0.73446 0.61159 0.79884 0.91637 0.90544 0.01707 0.13619 0.18361 1.17429 0.81426 0.72536 0.60666 0.85269 0.89269 0.91150 0.05819 0.15929 0.18955 1.17426 0.81437 0.72396 0.68749 0.87114 0.91555 0.91323 0.14692 0.22693 0.21399 0.51898 0.28813 0.51855 0.29008 0.51898 0.28778 0.51783 0.29166 0.51298 0.26929 0.51558 0.27837 0.51629 0.27600 0.51294 0.26925 0.51747 0.28854 0.51499 0.28955 0.51504 0.29510 0.51485 0.29103 0.51502 0.29278 0.51496 0.28965 0.51504 0.29446 0.51099 0.30936 0.51903 0.27555 0.51871 0.28436 0.51111 0.30609 0.50940 0.30994 0.51600 0.28276 0.51744 0.28477 0.50909 0.31114 0.51067 0.32446 0.51605 0.28763 0.51207 0.27373 0.51635 0.28140 0.51052 0.28126 0.51082 0.28073 0.51120 0.27031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.162877 -0.067754 0.465075 -0.090457 -0.089150 -0.095146 -0.542353 -0.529568 -0.554499 -0.453106 -0.448636 -0.453361 -0.376909 -0.375493 -0.389000 -0.378207 -0.292131 -0.384472 -0.687831 0.192887 0.191369 0.193246 0.190512 0.217730 0.206050 0.207707 0.217812 0.193990 0.195460 0.189858 0.194118 0.192201 0.195387 0.190493 0.179656 0.205413 0.196930 0.182793 0.180659 0.201238 0.197788 0.179769 0.164874 0.196320 0.214192 0.202251 0.208222 0.208450 0.218496 0.00000 1.61243781e-01 -5.83769867e-03 3.73880850e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4098 -0.0148 0.0950 0.4210 -115.7538 -115.0578 -120.9006 0.0475 -1.8729 -0.3136 1.4836 2.1796 -3.6632 0.0475 -1.8729 -0.3136 23.5967 8.1726 8.7826 1.8588 2.1401 7.6249 13.4580 1.8768 0.6832 0.4719 -8612.0767 -910.7264 -655.1521 -10.2770 57.7470 -11.9984 -6.2067 50.5249 -1.6201 -1577.4058 -1574.5979 -267.2340 -1.9921 28.1363 -0.9477 0 -774.2191706 8.165E-9 4.843E-6 1.103043,1.6204602,-2.7235032,0.0352836,-1.3924465,-0.2331819 C01 [X(C17H30N2)] 0.1612438 -0.0058377 0.0373881 @ 0.000015029 -0.000003493 -0.000006068 -0.000003236 -0.000003557 -0.000001032 -0.000015194 0.000000222 0.000005011 0.000001926 0.000000348 -0.000000255 -0.000003331 0.000004928 0.000000139 -0.000000228 0.000001640 0.000010332 -0.000000179 0.000000684 -0.000001378 0.000004153 0.000003404 -0.000001955 0.000000322 -0.000004722 0.000004425 0.000000553 0.000002473 -0.000008431 -0.000003196 -0.000006875 0.000000889 0.000001007 0.000003229 0.000007447 0.000000153 0.000000929 0.000009461 0.000009436 0.000009538 -0.000003861 -0.000001551 0.000003013 0.000007576 -0.000003421 -0.000000811 -0.000004806 -0.000000302 -0.000002421 0.000001164 0.000003156 0.000001432 -0.000008301 -0.000000127 -0.000003518 -0.000002973 -0.000001598 -0.000004108 -0.000005032 0.000003174 0.000010702 0.000001288 -0.000001499 -0.000002658 0.000010431 0.000002493 -0.000001530 -0.000005603 -0.000001166 -0.000007637 -0.000001697 0.000001172 0.000008264 0.000003223 0.000002196 0.000006524 -0.000005859 -0.000004850 -0.000004715 0.000007063 0.000003525 0.000001063 0.000009798 0.000000595 0.000003768 -0.000002469 0.000000793 0.000004952 -0.000007113 -0.000001053 -0.000007202 0.000004093 -0.000000697 -0.000003711 0.000004005 0.000000623 0.000006011 0.000007279 0.000000227 0.000006875 0.000008858 0.000000799 0.000005903 0.000005891 -0.000002741 -0.000002022 0.000007569 -0.000002760 -0.000001534 -0.000005208 -0.000000795 0.000001187 -0.000003684 -0.000001843 -0.000005370 0.000001904 -0.000000045 -0.000000190 0.000006292 0.000001878 -0.000001785 -0.000009259 -0.000001519 -0.000006974 -0.000005314 -0.000000569 -0.000005760 -0.000003008 -0.000000394 -0.000001903 0.000001653 -0.000000008 0.000002779 -0.000005209 0.000000172 -0.000001493 -0.000007495 -0.000000926 -0.000006528 -0.000007029 -0.000000768 0.000000535 -0.000001999 0.000000615 0.000000113 -0.000010753 232.19529999999992 AuxInfo=1/0/N:19,18,17,15,16,13,14,10,11,12,7,8,9,4,5,6,3,2,1/E:(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)/rA:49NNCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000064338 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:19,18,17,15,16,13,14,10,11,12,7,8,9,4,5,6,3,2,1/E:(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)/rA:49NNCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30277.inp" -scrdir="/scratch/" chk=000064338-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 000064338 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000029 0.041002 0.010569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.9184627881 250 576 250 73 73 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,18,17,15,16,13,14,10,11,12,7,8,9,4,5,6,3,2,1/E:(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)/rA:49NNCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929136 0.000000 1.510509 4.405139 0.000000 3.883056 6.722424 2.567543 0.000000 3.932658 6.552303 2.563755 2.536012 0.000000 3.891721 6.727682 2.567918 2.521328 2.535110 0.000000 2.498311 5.240041 1.560174 1.551322 2.968786 2.954939 0.000000 2.580318 5.019986 1.566355 2.980426 1.554926 2.980458 2.537910 0.000000 2.510448 5.244384 1.559620 2.959382 2.964068 1.552741 2.512978 2.532442 0.000000 4.392878 7.112873 3.001974 1.553556 1.552806 2.967166 2.531715 2.537169 3.573493 0.000000 4.370593 7.287753 3.020386 1.549746 2.978809 1.549643 2.534931 3.601933 2.540721 2.537359 0.000000 4.403627 7.121529 3.004811 2.965851 1.552550 1.553070 3.573874 2.540414 2.529920 2.533349 2.534993 0.000000 1.485904 2.494568 2.550345 5.102170 4.622164 4.459683 3.872389 3.219277 2.975953 5.449131 5.323383 4.853307 0.000000 1.486008 2.487271 2.537599 4.477400 4.543586 5.100409 3.023198 3.120222 3.881723 4.807654 5.351603 5.398489 2.408594 0.000000 2.481495 1.483658 3.871550 6.324545 6.109280 5.840851 4.937206 4.661493 4.300978 6.813320 6.585680 6.368154 1.539367 2.858669 0.000000 2.486927 1.483460 3.866137 5.830574 6.051676 6.347570 4.301816 4.596259 4.976435 6.310594 6.609492 6.796654 2.869596 1.538793 2.422376 0.000000 4.317658 1.483926 5.820633 8.073687 8.031195 8.085391 6.555549 6.502698 6.568166 8.548642 8.612615 8.563393 3.823222 3.832084 2.456012 2.477575 0.000000 5.344050 2.534744 6.793577 8.921469 8.821674 9.213388 7.406183 7.283123 7.751652 9.267694 9.654562 9.554132 5.014188 4.483434 3.837933 3.114975 1.542883 0.000000 6.750361 3.892023 8.231993 10.361292 10.329876 10.591205 8.827810 8.788495 9.093566 10.775588 11.039525 11.001662 6.329806 5.973947 4.993513 4.536222 2.556649 1.544197 0.000000 4.672958 7.390086 3.520173 1.108287 3.500662 3.489735 2.179613 3.977176 3.961043 2.189782 2.188308 3.973383 5.999686 5.079591 7.104906 6.343443 8.673529 9.446704 10.859401 0.000000 4.754099 7.137147 3.522970 3.501202 1.108660 3.500155 3.973452 2.187215 3.967394 2.189430 3.979760 2.188853 5.300564 5.193955 6.785051 6.703629 8.619566 9.300490 10.823571 4.348529 0.000000 4.683588 7.396250 3.519415 3.490134 3.500143 1.108239 3.954770 3.976736 2.179277 3.976191 2.188890 2.189879 5.039183 6.005203 6.349396 7.145487 8.690067 9.915556 11.232775 4.343503 4.347946 0.000000 2.772076 5.129031 2.207125 2.169194 3.361554 3.964111 1.106733 2.798412 3.492631 2.760161 3.485885 4.323448 4.219093 2.707246 5.144613 3.994603 6.411669 7.051387 8.498469 2.473341 4.184638 5.007433 0.000000 2.681045 5.231442 2.180874 2.205292 3.978079 3.346978 1.107498 3.497494 2.751826 3.507959 2.791817 4.322260 4.037831 3.291521 4.861386 4.259999 6.405097 7.345394 8.671459 2.530985 5.025394 4.161232 1.783629 0.000000 2.836393 4.876943 2.203766 3.990211 2.195640 3.380652 3.507495 1.108668 2.790328 3.504638 4.353736 2.790964 2.923633 3.468068 4.399350 4.783820 6.340504 7.159063 8.630165 5.031203 2.516076 4.191405 3.814962 4.349970 0.000000 2.834811 4.880842 2.206162 3.376140 2.189952 3.988058 2.798054 1.108266 3.504557 2.779098 4.350125 3.503207 3.598088 2.802368 4.857620 4.301716 6.338958 6.901606 8.439454 4.187294 2.509786 5.029057 2.602023 3.801061 1.784649 0.000000 2.692964 5.233135 2.184554 3.363314 3.978917 2.206269 2.760930 3.496222 1.108037 4.331766 2.805872 3.506610 3.178892 4.099782 4.205281 4.943893 6.414860 7.693156 8.940448 4.181829 5.024103 2.525069 3.777821 2.535043 3.792050 4.353581 0.000000 2.797903 5.146209 2.206306 3.962686 3.342267 2.166394 3.492495 2.782170 1.106979 4.311683 3.487864 2.746090 2.679695 4.203849 4.043029 5.188467 6.444908 7.678856 8.982574 5.008768 4.161453 2.472579 4.366509 3.773253 2.581170 3.803115 1.785988 0.000000 5.456525 8.210013 4.017937 2.197048 2.196030 3.368670 3.501654 3.506349 4.330661 1.108584 2.788244 2.787291 6.463651 5.915951 7.861030 7.415757 9.648767 10.375331 11.884097 2.527865 2.520001 4.199456 3.765866 4.367018 4.358976 3.785459 5.066993 5.035565 0.000000 4.550821 7.023691 3.381461 2.195492 2.195153 3.975517 2.778480 2.779558 4.318424 1.108946 3.504477 3.502625 5.690852 4.611362 6.957580 6.102885 8.432465 8.979122 10.500770 2.518092 2.524975 5.026798 2.544729 3.795677 3.789523 2.560263 5.046687 5.038322 1.784830 0.000000 4.516276 7.327517 3.411593 2.192768 3.989534 2.193464 2.786426 4.354269 2.795446 3.505513 1.108637 3.504102 5.484627 5.548143 6.572681 6.626681 8.546080 9.656324 10.964070 2.517880 5.033789 2.518906 3.778802 2.584575 5.081920 5.079397 2.603745 3.789240 3.797746 4.357118 0.000000 5.437228 8.363493 4.030343 2.196263 3.371301 2.194778 3.505269 4.348986 3.509061 2.787390 1.108590 2.782510 6.353841 6.372863 7.659589 7.676016 9.705767 10.727609 12.127622 2.531343 4.188439 2.530870 4.336543 3.808213 5.073699 5.069108 3.819643 4.334458 2.578659 3.797713 1.785752 0.000000 5.464438 8.217333 4.018876 3.363013 2.195515 2.196683 4.327220 3.508613 3.500824 2.785045 2.782493 1.108655 5.960091 6.413400 7.470805 7.840371 9.661719 10.636476 12.093014 4.190785 2.520466 2.530542 5.044193 5.053831 3.798574 4.354707 4.366805 3.754544 2.579077 3.797454 3.792962 2.569345 0.000000 4.572804 7.042904 3.389524 3.976256 2.195126 2.195826 4.323078 2.787135 2.778000 3.502781 3.503084 1.108948 4.676408 5.628262 6.194369 6.946799 8.462407 9.485379 10.900581 5.025947 2.522785 2.516793 5.054499 5.040534 2.578082 3.793929 3.791602 2.530453 3.798211 4.357541 4.357310 3.791813 1.784553 0.000000 2.172077 2.765340 2.948013 5.479959 4.487223 4.816218 4.372895 3.041668 3.503619 5.513164 5.793934 4.854537 1.118717 2.703163 2.168566 3.290518 4.115469 5.096537 6.456771 6.432027 4.951389 5.438755 4.596203 4.770712 2.453590 3.302208 3.980468 3.041859 6.508261 5.675339 6.138406 6.748552 5.950275 4.527693 0.000000 2.130225 3.426338 2.741501 5.161624 4.672093 4.005188 4.124521 3.500864 2.537620 5.588812 5.054363 4.540065 1.101768 3.376812 2.150172 3.859820 4.600676 5.917119 7.131252 6.115385 5.404639 4.372404 4.716150 4.208200 3.117864 4.155432 2.654116 1.979201 6.509195 6.029775 5.158281 6.045662 5.616521 4.257537 1.798522 0.000000 2.130598 3.424077 2.714351 4.008855 4.521661 5.170775 2.588704 3.327000 4.161714 4.423822 5.101153 5.506041 3.377347 1.102238 3.854998 2.153806 4.623233 5.123044 6.579708 4.409191 5.204991 6.148023 1.954711 2.848068 3.967592 2.869419 4.338565 4.723142 5.507054 4.088079 5.274417 6.074323 6.423391 5.935883 3.720756 4.230824 0.000000 2.169771 2.747434 2.939305 4.884429 4.408975 5.442535 3.613470 2.936705 4.331603 4.859331 5.826308 5.426117 2.695069 1.118109 3.269501 2.162555 4.113565 4.542053 6.083426 5.552185 4.838582 6.382635 3.201913 4.133889 3.107885 2.371905 4.778681 4.492947 5.948630 4.549386 6.202088 6.773265 6.428236 5.546093 2.505376 3.717362 1.796943 0.000000 2.746231 2.162262 4.086456 6.341048 6.518054 5.863122 4.944696 5.173972 4.317812 7.068211 6.481793 6.643765 2.169580 3.296610 1.120712 2.734953 2.757722 4.249881 5.238459 7.037959 7.319263 6.281340 5.252433 4.621312 5.059109 5.459233 3.934772 4.196810 8.091191 7.284580 6.281116 7.574554 7.715333 6.566242 3.087307 2.441089 4.105575 3.986284 0.000000 3.434304 2.114228 4.699807 7.217828 6.748882 6.450019 5.904988 5.324890 4.938512 7.616697 7.363677 6.893451 2.171962 3.849041 1.107057 3.378798 2.666135 4.028331 4.993096 8.060914 7.341450 6.846140 6.160430 5.870173 4.855806 5.576055 4.884791 4.454078 8.634911 7.805697 7.378988 8.406461 7.991947 6.552542 2.460625 2.481951 4.893143 4.062102 1.803200 0.000000 3.432503 2.121408 4.680608 6.440624 6.644852 7.222829 4.953342 5.213300 5.929751 6.808044 7.387828 7.559003 3.857390 2.164101 3.382311 1.104868 2.714914 2.754817 4.183752 6.854573 7.197183 8.085014 4.422636 4.980784 5.441010 4.703550 5.958340 6.173599 7.906076 6.429362 7.450534 8.419107 8.572345 7.742775 4.082483 4.896636 2.472369 2.450274 3.753300 4.212834 0.000000 2.755136 2.158337 4.085917 5.823688 6.466147 6.401985 4.275306 5.116467 5.032733 6.560862 6.513039 7.084467 3.306267 2.175175 2.732048 1.121053 2.771735 3.562498 4.770755 6.225450 7.244426 7.134889 4.061656 3.948002 5.420154 4.945008 4.762546 5.371882 7.638735 6.427315 6.346305 7.597912 8.099950 7.325294 4.004037 4.106148 2.458784 3.087724 2.565939 3.745979 1.802434 0.000000 4.550909 2.163736 6.051071 8.151288 8.431286 8.225962 6.614500 6.956913 6.705700 8.814944 8.632394 8.887714 4.235166 4.174302 2.817592 2.730996 1.123418 2.185904 2.796630 8.665241 9.126056 8.783636 6.516612 6.278146 6.910067 6.855846 6.371843 6.688913 9.904298 8.739925 8.424017 9.739436 9.969605 8.870191 4.769941 4.894538 4.814396 4.704370 2.654273 3.163314 3.042057 2.549177 0.000000 4.835578 2.099878 6.306540 8.695797 8.457112 8.407588 7.221366 6.932361 6.870785 9.130853 9.096969 8.859231 4.015157 4.584848 2.572148 3.403448 1.108503 2.164994 2.749119 9.380742 9.011854 8.914371 7.190157 7.091055 6.607195 6.874959 6.727016 6.577222 10.214133 9.097327 9.041206 10.182037 9.967361 8.627298 4.215497 4.628754 5.488326 4.772156 2.933547 2.299356 3.743765 3.718539 1.789448 0.000000 5.458448 2.727499 6.829193 9.020887 8.625108 9.256856 7.563590 7.083611 7.838902 9.183554 9.791793 9.420508 5.021056 4.550246 4.034721 3.434203 2.163714 1.106637 2.190694 9.610741 8.982671 9.987837 7.177626 7.660250 6.856701 6.639521 7.931150 7.681478 10.279035 8.856556 9.914823 10.833833 10.495311 9.278414 4.857217 5.965219 5.265366 4.336745 4.694164 4.104662 3.024043 4.152307 3.092688 2.515806 0.000000 5.284543 2.832559 6.673518 8.579625 8.679662 9.170983 7.068132 7.185965 7.770804 8.951705 9.442861 9.526206 5.264881 4.215832 4.249050 2.844816 2.188930 1.107299 2.174237 8.995530 9.175072 9.947987 6.584346 6.993707 7.222587 6.697555 7.705958 7.849222 10.053596 8.570113 9.434612 10.500750 10.577294 9.580132 5.408774 6.237348 4.639202 4.337558 4.576159 4.683910 2.169788 3.216837 2.535985 3.090246 1.777318 0.000000 6.941206 4.229787 8.436528 10.465833 10.681135 10.739469 8.915575 9.165543 9.233120 11.028796 11.098916 11.293586 6.619996 6.237559 5.212462 4.718722 2.819678 2.200842 1.106744 10.898340 11.265733 11.345366 8.621268 8.624201 9.088881 8.869085 8.951228 9.195247 12.133550 10.789131 10.914693 12.198622 12.378651 11.254647 6.920561 7.357188 6.756626 6.530581 5.220779 5.298858 4.439476 4.689778 2.598246 3.101488 3.115700 2.547225 0.000000 7.106051 4.187257 8.591631 10.860898 10.664198 10.849018 9.343279 9.112033 9.327163 11.244482 11.432321 11.236830 6.461522 6.492037 5.075302 5.118980 2.827575 2.200586 1.106586 11.440739 11.133903 11.419037 9.107814 9.205635 8.827482 8.846909 9.185225 9.089650 12.348070 11.040661 11.369559 12.521381 12.340925 11.031343 6.527368 7.165522 7.222737 6.548542 5.364874 4.831266 4.927374 5.402179 3.176054 2.562261 2.550111 3.103536 1.786575 0.000000 7.532519 4.722779 8.977359 11.029065 10.965598 11.408937 9.509687 9.432565 9.943784 11.368675 11.810130 11.743120 7.191287 6.605253 5.941709 5.217421 3.521796 2.200297 1.105115 11.484685 11.396544 12.104928 9.076393 9.405191 9.297935 8.976740 9.843865 9.861240 12.473401 11.001478 11.775608 12.883548 12.821740 11.662255 7.230359 8.055296 7.128355 6.612873 6.250359 5.969246 4.663212 5.516617 3.807476 3.771696 2.547193 2.511351 1.786516 1.786269 0.000000 C17H30N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,18,17,15,16,13,14,10,11,12,7,8,9,4,5,6,3,2,1/E:(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)/rA:49NNCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s1;s2s13;s2s14;s2;s17;s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1490263 0.1572955 0.1528920 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= 15225 NPrTT= 75180 LenC2= 13476 LenP2D= 43027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.21D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -773.810531406686 -773.911115882402 -0.100584475716 -774.211515591015 -0.300399708613 -774.214479122667 -0.002963531651 -774.218898714147 -0.004419591480 -774.218939293077 -0.000040578930 -774.218952990805 -0.000013697728 -774.219162163233 -0.000209172428 -774.219165405132 -0.000003241899 -774.219165104430 0.000000300703 -774.219165635215 -0.000000530786 -774.219165639924 -0.000000004708 -774.219165640132 -0.000000000208 -774.219165640154 -0.000000000022 -774.219165640174 -0.000000000020 -774.219165640 15 7.699980027922e+02 -4.933110829334e+03 1.820975198114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209572 IEndB= 209572 NGot= 402653184 MDV= 402523003 LenX= 402523003 LenY= 402460062 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.74D+02 2.12D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.02D+01 3.76D-01. 147 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.66D-02 1.93D-02. 147 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.53D-06 2.67D-04. 61 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.40D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.29D-14 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 652 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.472 -0.152 168.636 0.140 0.269 157.107 307.547 0.181 293.095 1.777 1.669 280.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6922.700S 2017-05-31T18:18:23.000+02:00 -13.97618 -13.97388 -9.92380 -9.90716 -9.90566 -9.90461 -9.90394 -9.90374 -9.89174 -9.89142 -9.89077 -9.88406 -9.88068 -9.88059 -9.87949 -9.87899 -9.87892 -9.87762 -9.87734 -0.84444 -0.81110 -0.77123 -0.69839 -0.68694 -0.68513 -0.67753 -0.67544 -0.61912 -0.59396 -0.59186 -0.56926 -0.56201 -0.51970 -0.51465 -0.51106 -0.50479 -0.47407 -0.46168 -0.43227 -0.41250 -0.40421 -0.39638 -0.39391 -0.39241 -0.39183 -0.38605 -0.38384 -0.36636 -0.36100 -0.35365 -0.35110 -0.34733 -0.34175 -0.33693 -0.33451 -0.32672 -0.31634 -0.30992 -0.30132 -0.29512 -0.28638 -0.28239 -0.27653 -0.27638 -0.27621 -0.27262 -0.27201 -0.26484 -0.24723 -0.23519 -0.23159 -0.15441 -0.14928 0.06735 0.08375 0.09196 0.09693 0.10168 0.10706 0.10918 0.11160 0.11579 0.11879 0.12188 0.12518 0.12920 0.13111 0.13180 0.14221 0.14451 0.14886 0.15075 0.15417 0.15856 0.16994 0.17101 0.17392 0.17675 0.18140 0.18419 0.18679 0.18904 0.19676 0.19875 0.20114 0.20439 0.20759 0.20929 0.21285 0.21377 0.21650 0.22269 0.22772 0.23168 0.23457 0.23651 0.23894 0.24156 0.24552 0.25550 0.26211 0.27150 0.28105 0.28369 0.28569 0.28611 0.29567 0.30212 0.30831 0.31082 0.31706 0.32566 0.33499 0.34491 0.35122 0.35897 0.36422 0.36779 0.37398 0.37958 0.38384 0.38842 0.40491 0.40745 0.41353 0.41629 0.42203 0.43515 0.44823 0.46045 0.46679 0.47026 0.47684 0.48016 0.48165 0.50251 0.50888 0.51740 0.51971 0.52439 0.53309 0.55050 0.55251 0.55627 0.56157 0.57447 0.59172 0.63451 0.67811 0.68998 0.71123 0.72848 0.73581 0.74190 0.76359 0.78290 0.81449 0.82341 0.85799 0.85970 0.86834 0.88179 0.90347 0.90912 0.92935 0.95009 0.95399 0.95660 0.96352 0.97682 0.99351 1.01646 1.03037 1.03242 1.03998 1.04802 1.05381 1.06896 1.07584 1.08714 1.09202 1.10136 1.10272 1.11848 1.12350 1.13955 1.14487 1.15282 1.17094 1.19385 1.19525 1.21778 1.22812 1.24090 1.24874 1.25886 1.26416 1.26984 1.28686 1.30179 1.32148 1.36042 1.39000 1.39931 1.41166 1.47227 1.50236 1.51079 1.57755 1.60196 1.66854 22.45544 22.51356 22.56237 22.59567 22.60611 22.61374 22.61610 22.63541 22.66159 22.67319 22.68555 22.68872 22.69067 22.70691 22.71208 22.71654 22.72220 31.56251 31.61930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.162807 -0.067733 0.464910 -0.090449 -0.089230 -0.095017 -0.542264 -0.529540 -0.554481 -0.453108 -0.448742 -0.453328 -0.376946 -0.375544 -0.389051 -0.378216 -0.292134 -0.384442 -0.687834 0.192886 0.191376 0.193242 0.190502 0.217724 0.206079 0.207732 0.217814 0.193982 0.195458 0.189879 0.194128 0.192213 0.195368 0.190487 0.179654 0.205412 0.196949 0.182800 0.180668 0.201254 0.197788 0.179767 0.164876 0.196324 0.214185 0.202243 0.208221 0.208447 0.218495 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 N N C C C C C C C C C C C C C C C C C -0.162807 -0.067733 0.464910 0.102437 0.102146 0.098225 -0.134038 -0.115728 -0.142686 -0.067771 -0.062402 -0.067472 0.008120 0.004205 -0.007128 -0.000661 0.069067 0.031986 -0.052672 0.00000 -1.60690664e-01 -5.52345071e-03 -3.95661860e-02 2.35472009e+02 -1.51995818e-01 1.68635667e+02 1.39835600e-01 2.69267885e-01 1.57106800e+02 -15.2325 -14.1469 -2.9257 -0.0005 -0.0004 0.0008 20.0700 34.8623 55.7347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7341 34.8480 55.6817 74.8507 99.2561 148.8232 178.4115 206.3707 227.3787 232.4542 245.0694 278.9191 295.0647 317.4320 334.0024 364.6684 378.4863 391.0841 395.4593 406.8584 418.8492 437.7011 442.1556 450.8388 484.4938 552.6122 633.0844 636.7655 643.3213 691.5153 754.3228 760.0998 775.2696 804.1061 808.5404 814.2512 849.1413 868.3766 870.7902 877.1228 879.7583 897.6284 938.5399 942.3961 950.7799 951.5530 967.0300 974.4891 975.9123 1008.7575 1042.5646 1042.9259 1044.7461 1048.7668 1051.3778 1055.9501 1087.5590 1098.8625 1100.0564 1104.2733 1106.4487 1109.8212 1112.0821 1121.1486 1132.1580 1138.8512 1145.4065 1177.0303 1185.8912 1191.5041 1203.5491 1245.9847 1253.8967 1262.5320 1274.5441 1276.8503 1278.7047 1285.4986 1290.6713 1295.0772 1298.9261 1302.8433 1307.9562 1314.6386 1316.5042 1324.4779 1340.9882 1341.7903 1344.7128 1347.1370 1349.7590 1357.1056 1366.5829 1367.7551 1377.5773 1387.1236 1395.9454 1449.0211 1451.6692 1452.4169 1454.9391 1458.3525 1462.2521 1464.0579 1466.9337 1469.0034 1471.2629 1477.3032 1479.5459 1486.2747 1488.9624 2822.5204 2843.1299 2856.1753 2869.9322 2878.2660 2959.2163 2961.4416 2962.4253 2964.0934 2970.2181 2972.6356 2975.5492 2987.4976 2988.3268 2991.8497 2998.7603 3004.1359 3015.9862 3017.1834 3019.5652 3022.3206 3027.5288 3033.6605 3038.4301 3039.2038 3042.3123 3068.3559 3071.9169 3074.5563 3075.1989 2.6976 3.6916 1.6569 3.3093 3.4499 2.9790 3.1216 3.7825 1.4812 1.4352 2.1636 2.1989 2.0278 2.1668 2.7242 2.3576 2.6844 3.1890 4.4641 2.6331 1.9692 2.1000 2.2212 1.9055 2.8174 3.5598 3.7753 3.7849 2.4760 3.3893 1.0970 4.2641 3.4022 3.2079 2.6992 2.7372 1.5584 1.5859 1.5972 1.5514 1.2308 1.8988 2.0326 2.2393 2.6460 2.0316 2.2023 2.4228 2.0635 2.6466 2.3122 2.2370 1.9316 1.7180 2.5223 1.7689 2.1972 1.1449 1.3513 1.4864 1.7963 1.2633 1.0745 2.2835 3.0704 2.5564 2.8575 1.3794 1.2531 1.3558 1.4030 1.2702 1.5574 1.3521 1.3640 1.8574 1.7713 1.9996 1.7655 1.7621 1.2651 1.5658 1.5698 1.3539 1.4477 1.3140 1.4431 1.3734 1.4255 1.3326 1.4427 1.6157 1.5216 1.4491 1.3807 1.2850 1.3553 1.0806 1.0806 1.0829 1.0832 1.0924 1.0907 1.0910 1.0891 1.0887 1.0892 1.0610 1.0433 1.0902 1.0879 1.0707 1.0705 1.0692 1.0711 1.0692 1.0653 1.0612 1.0616 1.0603 1.0612 1.0357 1.0617 1.0637 1.0814 1.0810 1.0829 1.0812 1.1029 1.0892 1.1029 1.1026 1.1021 1.1024 1.0950 1.1017 1.0938 1.0865 1.1014 1.0990 1.0868 0.0004 0.0026 0.0030 0.0109 0.0200 0.0389 0.0585 0.0949 0.0451 0.0457 0.0766 0.1008 0.1040 0.1286 0.1791 0.1847 0.2266 0.2874 0.4113 0.2568 0.2035 0.2370 0.2559 0.2282 0.3896 0.6405 0.8915 0.9042 0.6037 0.9549 0.3678 1.4515 1.2048 1.2221 1.0397 1.0692 0.6621 0.7046 0.7136 0.7032 0.5613 0.9014 1.0549 1.1717 1.4093 1.0838 1.2134 1.3556 1.1579 1.5868 1.4807 1.4336 1.2422 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