Gaussian 09 GINC-KIMIK2024 CBGUSER 000161178 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6031.inp" -scrdir="/scratch/" chk=000161178.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 000161178 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 2 3 7 20 5 11 14 4 8 21 6 13 22 9 12 23 10 17 18 10 24 25 9 26 27 28 29 30 31 15 32 33 16 34 35 19 36 37 38 39 40 16 41 42 43 44 19 45 46 47 48 49 1.5735 1.5669 1.5554 1.1021 1.5633 1.5548 1.5502 1.5292 1.5337 1.0945 1.545 1.5267 1.1066 1.5335 1.5351 1.1016 1.5317 1.5077 1.5453 1.544 1.094 1.096 1.5277 1.0963 1.0976 1.097 1.096 1.098 1.097 1.5315 1.0981 1.0963 1.5265 1.0956 1.097 1.5058 1.0939 1.0939 1.0935 1.0926 1.0949 1.5242 1.0964 1.0959 1.0959 1.0973 1.3436 1.0803 1.0962 1.097 1.0932 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 5 5 11 1 1 1 4 4 8 3 3 3 6 6 13 2 2 2 9 9 12 4 4 4 10 10 17 1 1 1 10 10 24 3 3 3 9 9 26 5 5 5 8 8 28 6 6 6 7 7 30 2 2 2 15 15 32 5 5 5 16 16 34 4 4 4 19 19 36 2 2 2 38 38 39 11 11 11 16 16 41 12 12 12 15 15 43 6 6 19 6 6 6 46 46 47 13 13 17 1 1 1 1 1 1 2 2 2 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 18 18 18 18 18 18 19 19 19 3 7 20 7 20 20 5 11 14 11 14 14 4 8 21 8 21 21 6 13 22 13 22 22 9 12 23 12 23 23 10 17 18 17 18 18 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 19 45 45 46 47 48 47 48 48 17 49 49 111.7293 114.6621 106.0956 112.6184 106.1181 104.7556 107.2779 110.6383 110.7759 107.6582 112.0487 108.408 107.7548 111.2371 109.9389 111.888 108.8352 107.166 112.0277 121.117 105.4793 104.6006 108.1785 104.7039 112.555 112.9212 107.2262 111.4293 106.2361 105.9196 106.9103 98.5756 115.5163 117.938 110.5551 107.1727 114.0164 110.3315 109.6578 108.8323 107.54 106.1301 112.2623 110.0619 109.7817 108.8875 109.0238 106.6572 111.0994 109.7992 110.8063 108.6216 110.0075 106.3717 111.0922 110.369 110.6666 108.9179 109.4631 106.1973 113.6345 109.3715 110.5966 108.3617 108.1268 106.4784 111.0016 110.9659 109.7575 110.0712 108.6548 106.252 99.2817 111.4175 113.5035 111.3959 111.3819 109.5619 112.4141 112.784 111.2452 106.4019 106.3138 107.2809 112.4164 109.1999 110.0246 109.2714 109.5466 106.1857 112.4766 109.6758 109.1034 109.6965 109.046 106.6692 110.5617 124.603 124.5872 112.3178 110.4151 112.9944 107.0925 106.6579 107.0257 111.6517 123.872 124.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D181 D182 D183 D184 D185 D186 D187 3 3 3 7 7 7 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 11 11 11 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 11 11 11 1 1 1 8 8 8 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 13 13 13 22 22 22 3 3 3 6 6 6 22 22 22 2 2 2 12 12 12 23 23 23 2 2 2 9 9 9 23 23 23 4 4 4 17 17 17 18 18 18 4 4 10 10 18 18 4 4 4 10 10 10 17 17 17 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 36 36 37 37 11 11 11 41 41 41 42 42 42 6 6 45 45 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 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 19 5 11 14 5 11 14 5 11 14 4 8 21 4 8 21 4 8 21 10 24 25 10 24 25 10 24 25 9 12 23 9 12 23 9 12 23 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 6 13 22 6 13 22 6 13 22 9 26 27 9 26 27 9 26 27 10 17 18 10 17 18 10 17 18 19 36 37 19 36 37 19 36 37 8 28 29 8 28 29 8 28 29 16 34 35 16 34 35 16 34 35 7 30 31 7 30 31 7 30 31 19 45 19 45 19 45 46 47 48 46 47 48 46 47 48 6 30 31 6 30 31 6 30 31 5 28 29 5 28 29 5 28 29 16 41 42 16 41 42 16 41 42 15 43 44 15 43 44 15 43 44 17 49 17 49 17 49 12 43 44 12 43 44 12 43 44 13 49 13 49 -56.2598 -173.4283 66.3204 174.0561 56.8876 -63.3637 58.9571 -58.2114 -178.4627 178.4377 55.4547 -63.0879 -50.82 -173.8031 67.6543 63.2346 -59.7485 -178.2911 176.509 53.6909 -62.859 47.265 -75.553 167.897 -67.6164 169.5656 53.0156 57.914 -174.846 -58.5573 177.0177 -55.7423 60.5465 -63.8731 63.3669 179.6557 170.6564 49.4346 -67.5236 53.7222 -67.4996 175.5423 -67.687 171.0912 54.1331 -175.2968 -54.9956 65.6012 -55.5358 64.7654 -174.6378 63.1311 -176.5678 -55.971 62.0503 -173.7651 -55.4179 -175.366 -51.1814 67.1657 -57.1297 67.0549 -174.598 -53.5413 -174.9995 67.894 -174.119 64.4228 -52.6837 66.6553 -54.8029 -171.9094 -66.5206 170.7228 56.9668 160.5201 37.7635 -75.9925 49.321 -73.4357 172.8083 -163.3874 79.1497 -45.0988 -35.8012 -153.2642 82.4874 77.881 -39.582 -163.8304 -57.8918 -178.0691 64.7194 174.0795 53.9022 -63.3092 59.1695 -61.0078 -178.2192 56.7608 -65.9755 176.8897 -175.4075 61.8562 -55.2786 -60.3019 176.9617 59.8269 58.412 -62.5106 -179.7729 168.1452 47.2226 -70.0397 -68.0899 170.9875 53.7252 -25.801 159.7075 -140.1907 45.3178 94.369 -80.1226 55.7773 175.2357 -64.9405 177.3253 -63.2163 56.6075 -52.9126 66.5457 -173.6305 -51.2911 70.4818 -173.8052 72.3412 -165.8859 -50.1729 -173.099 -51.3261 64.3869 54.5605 175.4338 -68.5111 176.6887 -62.4381 53.6171 -67.3078 53.5654 169.6205 -53.2005 -174.6467 69.1806 68.5843 -52.8619 -169.0345 -176.383 62.1709 -54.0018 -53.3504 -175.7149 67.7829 69.9017 -52.4628 -168.965 -174.1326 63.5029 -52.9993 20.3949 -160.1034 137.8742 -42.6242 -99.4697 80.032 51.7528 174.1056 -69.4134 173.1581 -64.4891 51.992 -70.8981 51.4547 167.9357 3.7611 -175.7371 178.2536 -1.2445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14129 LenP2D= 45977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.38D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00230 0.00431 0.00486 0.00521 0.00540 0.00566 0.00613 0.00672 0.01044 0.01237 0.01427 0.01475 0.01781 0.01839 0.01875 0.02442 0.02630 0.02973 0.03251 0.03575 0.03642 0.03736 0.03881 0.04115 0.04151 0.04268 0.04353 0.04624 0.04679 0.04706 0.04782 0.04823 0.04849 0.04903 0.04912 0.04991 0.05157 0.05217 0.05235 0.05305 0.05422 0.05447 0.05525 0.05557 0.05604 0.05729 0.05736 0.05943 0.06071 0.06899 0.07333 0.07416 0.07511 0.07853 0.07927 0.08069 0.08100 0.08123 0.08153 0.08254 0.08274 0.08511 0.08729 0.08895 0.09056 0.10400 0.11223 0.11398 0.12121 0.12550 0.12898 0.13224 0.14172 0.14987 0.15048 0.15741 0.15925 0.15999 0.16000 0.16006 0.16011 0.16082 0.16457 0.16544 0.18502 0.18653 0.19731 0.20133 0.21329 0.21392 0.22159 0.26119 0.26368 0.26758 0.27523 0.27584 0.27748 0.28033 0.28164 0.28299 0.28382 0.28878 0.28957 0.29050 0.29377 0.29579 0.29647 0.30001 0.32192 0.32831 0.33278 0.33541 0.33818 0.33903 0.33924 0.33975 0.33994 0.34012 0.34016 0.34054 0.34064 0.34075 0.34099 0.34106 0.34113 0.34131 0.34157 0.34173 0.34204 0.34273 0.34342 0.34366 0.34385 0.34471 0.34587 0.34815 0.34966 0.35969 0.36015 0.52941 RFO step: Lambda=-8.45823333D-08. 1 2 0.00080652 0.00000038 0.00000033 0.00000021 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 D181 D182 D183 D184 D185 D186 D187 2.98382 2.96842 2.94839 2.11043 2.97743 2.95435 2.93672 2.90774 2.92603 2.09736 2.96102 2.93747 2.10642 2.92086 2.92498 2.10908 2.92335 2.89752 2.95076 2.94248 2.09182 2.09058 2.91830 2.09384 2.10093 2.09560 2.09593 2.09590 2.09590 2.92551 2.10077 2.09251 2.92200 2.09625 2.09567 2.89565 2.08905 2.10057 2.08522 2.08552 2.08862 2.92228 2.09385 2.09476 2.09315 2.09815 2.57540 2.07180 2.08764 2.09089 2.08554 2.07029 1.95940 1.98505 1.84210 1.96873 1.83742 1.85663 1.87034 1.91812 1.93990 1.87453 1.95218 1.90736 1.87385 1.93250 1.91053 1.95733 1.90503 1.88432 1.97193 2.13820 1.85485 1.81821 1.82940 1.82443 1.95907 1.97014 1.84170 1.96501 1.86095 1.85576 1.87221 1.74342 1.98621 2.07338 1.92414 1.86196 1.99814 1.91672 1.90432 1.90047 1.88752 1.85077 1.96055 1.91466 1.89700 1.92524 1.90196 1.86149 1.94047 1.90737 1.92134 1.91790 1.91988 1.85494 1.92887 1.90282 1.94265 1.91286 1.90663 1.86893 1.98774 1.89174 1.91945 1.89878 1.90006 1.86182 1.94265 1.92506 1.90237 1.91833 1.91967 1.85364 1.75670 1.97037 1.96390 1.97196 1.93810 1.86454 1.94727 1.96037 1.93215 1.87108 1.86975 1.87909 1.95271 1.90887 1.91698 1.92002 1.90824 1.85446 1.94048 1.92965 1.89942 1.92543 1.90295 1.86394 1.93130 2.15266 2.19367 1.93963 1.91360 1.96702 1.87614 1.88670 1.87750 1.94273 2.14964 2.19049 -0.99632 -3.02796 1.14153 3.02489 0.99325 -1.12044 0.99626 -1.03537 3.13412 3.11781 0.97585 -1.09955 -0.89500 -3.03695 1.17083 1.12236 -1.01960 -3.09500 3.11059 0.96667 -1.05498 0.85331 -1.29060 2.97093 -1.15250 2.98677 0.96512 1.01154 -3.02825 -1.00864 3.07178 -0.96801 1.05159 -1.11866 1.12474 -3.13884 2.97489 0.85898 -1.17028 0.94589 -1.17002 3.08390 -1.17517 2.99210 0.96284 -3.05046 -0.94897 1.15216 -0.96066 1.14083 -3.04122 1.11273 -3.06896 -0.96783 1.06726 -3.01932 -0.92950 -3.08939 -0.89279 1.19703 -1.00212 1.19448 -2.99888 -0.93018 -3.07812 1.17585 -3.02284 1.11240 -0.91681 1.16100 -0.98694 -3.01616 -1.13596 2.97448 0.99719 2.78799 0.61524 -1.36205 0.87609 -1.29666 3.00924 -2.84321 1.33314 -0.77909 -0.57982 -2.68665 1.48431 1.33572 -0.77111 -2.88334 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0.00006 -0.00013 0.00004 0.00002 0.00017 -0.00013 0.00011 -0.00006 0.00024 -0.00033 -0.00014 0.00011 0.00008 0.00005 -0.00005 -0.00005 -0.00013 -0.00003 -0.00002 0.00006 0.00006 0.00008 0.00004 0.00007 0.00003 0.00017 -0.00015 -0.00021 0.00006 -0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00006 0.00003 0.00008 -0.00001 -0.00004 -0.00007 -0.00003 0.00017 -0.00003 0.00000 -0.00003 -0.00006 0.00005 0.00008 -0.00009 0.00004 -0.00002 0.00012 0.00006 0.00005 -0.00011 -0.00001 -0.00013 -0.00028 0.00024 -0.00012 0.00005 0.00012 0.00001 -0.00007 0.00015 0.00004 -0.00004 -0.00001 -0.00006 -0.00006 -0.00005 0.00009 -0.00011 0.00005 0.00007 0.00007 0.00010 0.00004 -0.00009 -0.00011 -0.00003 -0.00016 0.00002 0.00001 0.00005 0.00003 0.00005 0.00000 0.00001 -0.00003 0.00008 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00006 -0.00009 0.00005 0.00004 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00067 0.00072 0.00115 0.00082 0.00087 0.00130 0.00084 0.00089 0.00132 -0.00040 -0.00043 -0.00049 -0.00057 -0.00060 -0.00066 -0.00059 -0.00062 -0.00068 0.00019 0.00013 0.00020 0.00018 0.00012 0.00019 0.00019 0.00014 0.00020 -0.00037 -0.00004 -0.00024 -0.00047 -0.00014 -0.00034 -0.00078 -0.00044 -0.00064 0.00069 0.00064 0.00055 0.00058 0.00053 0.00045 0.00052 0.00047 0.00039 0.00086 0.00086 0.00092 0.00132 0.00132 0.00138 0.00118 0.00118 0.00124 0.00048 0.00040 0.00048 0.00055 0.00047 0.00055 0.00049 0.00041 0.00049 -0.00006 0.00005 0.00000 0.00001 0.00012 0.00007 0.00007 0.00018 0.00013 -0.00001 -0.00002 -0.00001 0.00008 0.00008 0.00009 -0.00006 -0.00006 -0.00005 0.00013 0.00032 0.00020 -0.00003 0.00017 0.00004 0.00010 0.00029 0.00016 -0.00012 0.00000 -0.00005 -0.00039 -0.00027 -0.00033 -0.00014 -0.00002 -0.00008 -0.00032 -0.00032 -0.00035 -0.00005 -0.00005 -0.00008 -0.00026 -0.00026 -0.00029 -0.00034 -0.00032 -0.00023 -0.00034 -0.00033 -0.00024 -0.00037 -0.00035 -0.00026 -0.00007 -0.00006 -0.00012 -0.00011 -0.00008 -0.00006 0.00044 0.00047 0.00044 0.00050 0.00053 0.00050 0.00048 0.00051 0.00048 0.00028 0.00036 0.00014 0.00026 0.00034 0.00012 0.00024 0.00033 0.00011 0.00035 0.00031 0.00026 0.00024 0.00021 0.00016 0.00019 0.00015 0.00010 -0.00077 -0.00075 -0.00083 -0.00062 -0.00060 -0.00068 -0.00051 -0.00049 -0.00057 0.00013 0.00003 0.00006 0.00024 0.00014 0.00017 0.00013 0.00003 0.00006 -0.00004 0.00009 -0.00019 -0.00005 -0.00014 -0.00001 0.00045 0.00052 0.00052 0.00041 0.00047 0.00048 0.00052 0.00058 0.00059 0.00008 -0.00006 0.00006 -0.00008 2.98373 2.96846 2.94837 2.11041 2.97753 2.95416 2.93679 2.90773 2.92597 2.09736 2.96100 2.93744 2.10639 2.92085 2.92494 2.10904 2.92333 2.89754 2.95077 2.94250 2.09182 2.09062 2.91830 2.09387 2.10091 2.09563 2.09590 2.09591 2.09595 2.92545 2.10077 2.09252 2.92203 2.09625 2.09569 2.89570 2.08910 2.10052 2.08526 2.08550 2.08867 2.92231 2.09385 2.09480 2.09314 2.09818 2.57543 2.07181 2.08765 2.09089 2.08554 2.07028 1.95960 1.98489 1.84216 1.96859 1.83745 1.85665 1.87052 1.91799 1.94001 1.87446 1.95243 1.90703 1.87372 1.93261 1.91061 1.95737 1.90498 1.88427 1.97180 2.13818 1.85483 1.81826 1.82946 1.82452 1.95911 1.97020 1.84174 1.96518 1.86080 1.85555 1.87228 1.74338 1.98622 2.07338 1.92410 1.86197 1.99813 1.91666 1.90435 1.90055 1.88752 1.85073 1.96048 1.91464 1.89717 1.92521 1.90196 1.86147 1.94041 1.90743 1.92141 1.91781 1.91992 1.85492 1.92899 1.90288 1.94270 1.91275 1.90663 1.86881 1.98745 1.89198 1.91933 1.89883 1.90019 1.86183 1.94258 1.92521 1.90241 1.91829 1.91966 1.85358 1.75665 1.97032 1.96399 1.97185 1.93815 1.86461 1.94734 1.96048 1.93219 1.87098 1.86964 1.87906 1.95255 1.90890 1.91699 1.92007 1.90827 1.85451 1.94048 1.92966 1.89938 1.92550 1.90291 1.86393 1.93128 2.15263 2.19372 1.93968 1.91351 1.96707 1.87618 1.88664 1.87750 1.94276 2.14963 2.19048 -0.99565 -3.02724 1.14269 3.02571 0.99412 -1.11913 0.99710 -1.03448 3.13544 3.11741 0.97541 -1.10004 -0.89556 -3.03755 1.17017 1.12177 -1.02022 -3.09568 3.11077 0.96680 -1.05478 0.85349 -1.29048 2.97112 -1.15231 2.98691 0.96533 1.01116 -3.02829 -1.00889 3.07131 -0.96814 1.05126 -1.11944 1.12430 -3.13949 2.97558 0.85961 -1.16973 0.94647 -1.16949 3.08435 -1.17465 2.99258 0.96323 -3.04960 -0.94811 1.15309 -0.95933 1.14215 -3.03983 1.11391 -3.06779 -0.96659 1.06774 -3.01893 -0.92902 -3.08884 -0.89233 1.19758 -1.00163 1.19489 -2.99839 -0.93024 -3.07808 1.17584 -3.02283 1.11252 -0.91674 1.16107 -0.98676 -3.01603 -1.13598 2.97446 0.99718 2.78807 0.61532 -1.36196 0.87603 -1.29672 3.00919 -2.84308 1.33346 -0.77889 -0.57984 -2.68649 1.48435 1.33582 -0.77083 -2.88318 -1.00603 -3.12601 1.12609 3.03079 0.91081 -1.12028 1.00246 -1.11752 3.13457 1.00088 -1.13326 3.12122 -3.04172 1.10732 -0.92138 -1.01025 3.13880 1.11009 0.99257 -1.11090 3.11458 2.94899 0.84552 -1.21218 -1.17882 3.00089 0.94319 -0.43095 2.81807 -2.45708 0.79195 1.64039 -1.39377 0.91607 2.98773 -1.20479 3.02039 -1.19114 0.89953 -0.98905 1.08261 -3.10991 -0.90118 1.19639 -3.04436 1.25148 -2.93414 -0.89170 -3.02803 -0.93047 1.11197 0.94942 3.06332 -1.18356 3.09131 -1.07798 0.95832 -1.15390 0.96000 2.99631 -0.95594 -3.08774 1.16652 1.15621 -0.97560 -3.00452 -3.10430 1.04709 -0.98184 -0.95079 -3.09580 1.14540 1.18734 -0.95767 -2.99966 -3.06104 1.07713 -0.96485 0.32745 -2.84019 2.43300 -0.73463 -1.75553 1.36002 0.92539 3.07279 -1.16870 3.05079 -1.08500 0.95669 -1.20208 0.94532 2.98701 0.06970 -3.04511 3.10078 -0.01404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.005249 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 2 3 7 20 5 11 14 4 8 21 6 13 22 9 12 23 10 17 18 10 24 25 9 26 27 28 29 30 31 15 32 33 16 34 35 19 36 37 38 39 40 16 41 42 43 44 19 45 46 47 48 49 1.579 1.5708 1.5602 1.1168 1.5756 1.5634 1.554 1.5387 1.5484 1.1099 1.5669 1.5544 1.1147 1.5457 1.5478 1.1161 1.547 1.5333 1.5615 1.5571 1.1069 1.1063 1.5443 1.108 1.1118 1.1089 1.1091 1.1091 1.1091 1.5481 1.1117 1.1073 1.5463 1.1093 1.109 1.5323 1.1055 1.1116 1.1035 1.1036 1.1053 1.5464 1.108 1.1085 1.1076 1.1103 1.3628 1.0963 1.1047 1.1065 1.1036 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 5 5 11 1 1 1 4 4 8 3 3 3 6 6 13 2 2 2 9 9 12 4 4 4 10 10 17 1 1 1 10 10 24 3 3 3 9 9 26 5 5 5 8 8 28 6 6 6 7 7 30 2 2 2 15 15 32 5 5 5 16 16 34 4 4 4 19 19 36 2 2 2 38 38 39 11 11 11 16 16 41 12 12 12 15 15 43 6 6 19 6 6 6 46 46 47 13 13 17 1 1 1 1 1 1 2 2 2 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 18 18 18 18 18 18 19 19 19 3 7 20 7 20 20 5 11 14 11 14 14 4 8 21 8 21 21 6 13 22 13 22 22 9 12 23 12 23 23 10 17 18 17 18 18 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 19 45 45 46 47 48 47 48 48 17 49 49 112.2655 113.7347 105.5444 112.7997 105.2761 106.3768 107.1626 109.9002 111.1483 107.4025 111.852 109.2838 107.364 110.7242 109.4652 112.1466 109.1502 107.9634 112.9833 122.51 106.275 104.1756 104.8168 104.5324 112.2464 112.8804 105.5218 112.5865 106.6246 106.3273 107.2698 99.8908 113.8013 118.7959 110.2448 106.6824 114.4849 109.8199 109.1093 108.8887 108.1472 106.0416 112.3313 109.702 108.6902 110.3082 108.9745 106.6558 111.1808 109.2844 110.0846 109.8879 110.0009 106.2801 110.516 109.0236 111.3059 109.5986 109.2421 107.0819 113.889 108.389 109.9765 108.7921 108.8656 106.6742 111.3056 110.2977 108.9978 109.9124 109.989 106.2059 100.6517 112.8939 112.523 112.9849 111.0447 106.8302 111.5703 112.3212 110.7039 107.2047 107.1286 107.6638 111.8822 109.3703 109.8347 110.0089 109.3339 106.2529 111.1815 110.5609 108.8286 110.3188 109.0312 106.7959 110.6553 123.3384 125.6879 111.1325 109.6412 112.7017 107.4948 108.0998 107.573 111.3103 123.165 125.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D180 D181 D182 D183 D184 D185 D186 3 3 3 7 7 7 20 20 20 2 2 2 7 7 7 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 11 11 11 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 11 11 11 1 1 1 8 8 8 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 13 13 13 22 22 22 3 3 3 6 6 6 22 22 22 2 2 2 12 12 12 23 23 23 2 2 2 9 9 9 23 23 23 4 4 4 17 17 17 18 18 18 4 4 10 10 18 18 4 4 4 10 10 10 17 17 17 1 1 1 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 36 36 37 37 11 11 11 41 41 41 42 42 42 6 6 45 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 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 5 11 14 5 11 14 5 11 14 4 8 21 4 8 21 4 8 21 10 24 25 10 24 25 10 24 25 9 12 23 9 12 23 9 12 23 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 6 13 22 6 13 22 6 13 22 9 26 27 9 26 27 9 26 27 10 17 18 10 17 18 10 17 18 19 36 37 19 36 37 19 36 37 8 28 29 8 28 29 8 28 29 16 34 35 16 34 35 16 34 35 7 30 31 7 30 31 7 30 31 19 45 19 45 19 45 46 47 48 46 47 48 46 47 48 6 30 31 6 30 31 6 30 31 5 28 29 5 28 29 5 28 29 16 41 42 16 41 42 16 41 42 15 43 44 15 43 44 15 43 44 17 49 17 49 17 49 12 43 44 12 43 44 12 43 44 13 49 13 -57.0852 -173.4893 65.4051 173.3133 56.9092 -64.1964 57.0816 -59.3225 179.5719 178.6371 55.912 -62.9996 -51.2796 -174.0047 67.0838 64.3062 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61.9996 -178.212 -51.6494 68.5275 -174.4372 71.6898 -168.1332 -51.098 -173.5074 -53.3304 63.7048 54.3782 175.4976 -67.8279 177.1051 -61.7755 54.899 -66.1241 54.9953 171.6698 -54.7268 -176.8717 66.8843 66.2815 -55.8634 -172.1074 -177.8336 60.0216 -56.2224 -54.4838 -177.378 65.6231 68.0158 -54.8784 -171.8773 -175.3925 61.7133 -55.2856 18.7638 -162.7362 139.4117 -42.0883 -100.5762 77.9238 52.9951 176.0284 -66.9916 174.7737 -62.193 54.787 -68.9039 54.1294 171.1094 3.9894 -174.4681 177.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.573461 0.000000 1.566864 2.599295 0.000000 2.500946 3.918551 1.529174 0.000000 2.526013 1.563277 2.964186 4.344891 0.000000 2.994057 4.453924 2.549061 1.545028 5.307565 0.000000 1.555369 2.633878 2.597840 2.909364 3.955022 2.536131 0.000000 2.558983 3.021115 1.533737 2.537595 2.524312 3.914680 3.948137 0.000000 2.976674 2.575737 2.541969 3.898679 1.533480 5.090919 4.469359 1.527710 0.000000 2.599559 4.015813 3.012677 2.471823 5.122616 1.531694 1.543953 4.424642 5.355153 0.000000 2.572539 1.554850 3.967653 5.068866 2.517144 5.396186 3.089292 4.413685 3.907963 4.545104 0.000000 3.923842 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2.561534 2.549268 3.968083 3.965581 0.000000 2.988640 2.591426 2.568947 3.935377 1.545651 5.157560 4.487253 1.544300 0.000000 2.621562 4.032832 3.053978 2.507493 5.156915 1.546970 1.557095 4.473804 5.406773 0.000000 2.572504 1.563374 3.980530 5.072585 2.529830 5.403539 3.067738 4.432641 3.929155 4.527205 0.000000 3.946148 2.602820 4.479160 5.910239 1.547831 6.836676 5.211471 3.935279 2.573434 6.544079 2.973685 0.000000 3.993690 5.303833 2.711989 1.554441 5.499736 2.462608 4.429653 3.188359 4.689054 3.797843 6.549608 6.995510 0.000000 2.584334 1.554046 3.152680 4.534210 2.592349 4.846602 3.162005 3.729718 3.134841 4.577759 2.542420 3.151815 5.763706 0.000000 3.974094 2.607882 5.204767 6.450857 2.976204 6.879319 4.570222 5.365200 4.453560 6.061881 1.548112 2.551516 7.859906 3.140693 0.000000 4.440151 3.055751 5.388495 6.711582 2.554583 7.454689 5.439103 5.094687 3.938391 6.846829 2.563691 1.546257 7.969790 3.749485 1.546406 0.000000 4.398598 5.925637 3.797151 2.373093 6.645278 1.533300 3.974317 4.916328 6.294688 2.651271 6.815448 8.165958 2.392320 6.354126 8.312019 8.815201 0.000000 3.675840 4.831219 3.111164 2.620724 5.828735 1.561476 3.093852 4.530194 5.511549 2.550107 5.860707 7.174209 3.172505 4.676931 7.217586 7.886235 2.482702 0.000000 4.820082 6.294252 3.845421 2.375878 6.718273 2.383817 4.807664 4.598234 6.092944 3.708868 7.363174 8.249143 1.532313 6.758699 8.791304 9.074937 1.362846 3.192480 0.000000 1.116794 2.164601 2.153860 2.710671 2.674696 3.406238 2.159652 2.728792 3.253633 2.876677 2.741297 4.089500 4.147823 3.510777 4.128373 4.428421 4.557800 4.415631 4.908064 0.000000 2.204820 2.878899 1.109875 2.172535 3.411376 2.806155 2.910337 2.165491 2.844516 3.438668 4.337068 4.720006 3.050467 2.822012 5.448969 5.721169 4.074260 2.718530 4.157063 3.082661 0.000000 2.618232 4.100997 2.138096 1.114671 4.426628 2.142659 3.085399 2.830083 4.189282 2.578184 5.010347 5.969781 2.127988 5.023463 6.416283 6.620912 2.652584 3.523551 2.675512 2.344921 3.061389 0.000000 2.679455 2.160846 3.264550 4.387933 1.116074 5.448867 4.106285 2.725889 2.149823 5.138778 2.697053 2.147715 5.517219 3.514932 3.257722 2.730206 6.606121 6.192353 6.656714 2.332262 3.972081 4.154702 0.000000 2.197907 2.841501 2.969950 3.447610 4.307743 2.877934 1.106943 4.385722 4.750599 2.183081 3.366953 5.410113 4.831620 2.784484 4.707554 5.694069 4.359132 2.820265 5.223599 3.082515 2.845801 3.895551 4.701320 0.000000 2.188213 2.869567 3.546768 3.875159 4.246171 3.493320 1.106285 4.738859 5.081821 2.172888 2.698616 5.319510 5.406784 3.556565 4.183330 5.225679 4.789616 4.102096 5.701141 2.443531 3.930665 3.809241 4.255326 1.768045 0.000000 3.527762 4.036779 2.186774 2.839638 3.512147 4.272502 4.784060 1.108011 2.190958 5.094265 5.491783 4.754846 2.902320 4.471427 6.376352 6.041601 5.003138 4.671510 4.425527 3.754827 2.472924 3.284766 3.753277 5.097430 5.661679 0.000000 2.851510 3.472287 2.176420 2.736400 2.833445 4.228797 4.246903 1.111762 2.176549 4.601595 4.614977 4.217954 3.330439 4.492252 5.578780 5.208324 4.994158 5.109364 4.621806 2.553451 3.078768 2.556797 2.547954 4.897049 4.879159 1.780407 0.000000 3.983110 3.544975 3.523666 4.735801 2.179667 6.083436 5.519761 2.186269 1.108946 6.378915 4.706522 2.754323 5.289191 4.132084 5.014196 4.171954 7.099873 6.507132 6.746088 4.048392 3.855093 4.873582 2.497420 5.843772 6.060358 2.541732 2.479349 0.000000 3.435722 2.875861 2.884614 4.323878 2.190111 5.386568 4.761929 2.187849 1.109116 5.742232 4.300027 2.861061 4.988099 2.823313 4.704710 4.306379 6.583951 5.421383 6.402931 3.986291 2.715182 4.815699 3.082278 4.769641 5.436754 2.499677 3.095451 1.774681 0.000000 2.942148 4.395949 3.471254 2.752978 5.341352 2.177557 2.193903 4.668063 5.668863 1.109104 4.717633 6.749190 3.980539 5.240004 6.261605 6.952311 2.836093 3.504906 3.791203 2.756825 4.122688 2.350228 5.086508 3.092407 2.460599 5.341735 4.526355 6.535851 6.190905 0.000000 3.559973 4.813179 4.053927 3.497207 6.081951 2.206820 2.189280 5.527618 6.399318 1.109105 5.131262 7.390040 4.632335 5.164387 6.631099 7.584981 3.020961 2.763746 4.282184 3.879952 4.258739 3.627459 6.115150 2.453319 2.523177 6.112894 5.705290 7.406876 6.645385 1.784066 0.000000 2.698329 2.185523 4.152759 5.032720 2.797396 5.441236 3.231386 4.509152 4.199927 4.469447 1.111679 3.385803 6.508698 3.495216 2.177446 2.848680 6.720480 6.173931 7.247126 2.400769 4.755820 4.726737 2.495058 3.841608 2.719307 5.613610 4.419738 4.861878 4.809948 4.391923 5.135864 0.000000 2.868545 2.202978 4.347058 5.283353 3.505656 5.286898 2.764184 5.108953 4.772412 4.229018 1.107311 3.979900 6.810198 2.741767 2.175175 3.510706 6.717581 5.623522 7.447676 3.194627 4.579166 5.285477 3.725841 2.885839 2.172547 6.129732 5.357888 5.650739 5.018069 4.526124 4.612221 1.779993 0.000000 4.340961 2.896067 4.743565 6.258634 2.194889 7.089463 5.491806 4.306626 2.858985 6.882342 3.411923 1.109287 7.295069 2.853502 2.864499 2.188560 8.477256 7.186305 8.575438 4.732669 4.723872 6.499465 3.082951 5.468240 5.681392 4.993418 4.825836 3.128211 2.700473 7.248027 7.658750 4.089871 4.242951 0.000000 4.712141 3.550781 5.031964 6.407159 2.177885 7.503205 6.096585 4.164137 2.754735 7.326502 3.973156 1.108983 7.335545 4.146695 3.511674 2.189317 8.736349 7.910768 8.668353 4.714090 5.337175 6.406989 2.487690 6.368917 6.248570 4.852951 4.317067 2.470513 3.139028 7.450526 8.240994 4.201184 5.023737 1.773985 0.000000 4.441367 5.659027 3.162762 2.230556 5.562110 3.425367 5.130203 3.122856 4.643619 4.591366 6.897317 7.022990 1.105480 6.280752 8.131419 8.045948 3.264712 4.256843 2.212013 4.386872 3.677781 2.398321 5.445962 5.650108 6.032533 2.704890 3.003411 5.028174 5.084241 4.576360 5.508309 6.750246 7.303865 7.417018 7.203148 0.000000 4.410782 5.539540 2.953366 2.230608 5.721342 2.946361 4.864347 3.367521 4.725016 4.394085 6.917647 7.132268 1.111571 5.720075 8.141318 8.235695 3.010147 3.096393 2.192455 4.785450 2.899063 3.077043 5.933755 5.038037 5.922838 2.823492 3.802695 5.327042 4.785442 4.793099 5.143703 7.038500 7.167363 7.273342 7.467765 1.780239 0.000000 3.553768 2.212134 4.115828 5.563381 2.820438 5.946559 4.190203 4.415790 3.467007 5.651248 2.832316 2.792290 6.741728 1.103451 2.840316 3.327494 7.448552 5.733309 7.808439 4.353552 3.777430 6.017825 3.826098 3.802982 4.434774 5.121698 5.164688 4.285490 3.032769 6.273732 6.211020 3.868970 3.129170 2.193446 3.787395 7.185510 6.646381 0.000000 2.815223 2.221657 2.789173 4.176262 2.913408 4.573727 3.481300 3.322912 2.870987 4.664939 3.524559 3.623280 5.190836 1.103608 4.162928 4.543727 6.013442 4.212059 6.271973 3.823651 2.147449 4.858403 3.892500 3.032911 4.147660 3.834573 4.272462 3.884073 2.287051 5.412401 5.294370 4.364278 3.756413 3.225930 4.450616 5.728764 4.969509 1.776502 0.000000 2.884823 2.202526 3.627218 4.785191 3.552922 4.734673 2.873250 4.529790 4.160495 4.287514 2.751926 4.113325 6.079458 1.105251 3.471591 4.433760 6.264140 4.412890 6.868233 3.865799 3.224299 5.301646 4.344200 2.205536 3.163597 5.259355 5.257671 5.194460 3.861856 5.061764 4.653863 3.732820 2.486346 3.819991 5.159926 6.741116 6.050918 1.776954 1.783188 0.000000 4.744699 3.551883 6.101222 7.234437 3.965556 7.561926 5.137831 6.320003 5.483900 6.573112 2.182249 3.510535 8.693642 4.130799 1.108017 2.188981 8.960094 7.972068 9.525866 4.762535 6.408114 7.096175 4.045331 5.327718 4.534406 7.365422 6.424751 5.999681 5.797636 6.675955 7.047046 2.476968 2.503105 3.879807 4.350010 8.966181 9.051782 3.849145 5.192013 4.279399 0.000000 4.383951 2.915526 5.495110 6.822519 3.433653 7.151448 4.859531 5.738008 4.733368 6.409590 2.188600 2.863302 8.199252 2.857086 1.108497 2.180638 8.645597 7.251602 9.150897 4.781895 5.516773 6.954989 3.997160 4.740197 4.567884 6.664927 6.139536 5.352063 4.724332 6.779285 6.892728 3.094831 2.485786 2.732675 3.874465 8.558266 8.347040 2.271435 3.876512 3.081305 1.773126 0.000000 5.505633 4.056437 6.404264 7.770978 3.518704 8.510232 6.462336 6.042645 4.759606 7.905549 3.522791 2.195635 8.997431 4.500797 2.192676 1.107649 9.890733 8.861784 10.138952 5.534595 6.654273 7.712407 3.755768 6.631081 6.219369 6.924862 6.192238 4.859858 4.998332 8.038784 8.607066 3.861001 4.345894 2.503807 2.548249 9.057935 9.207669 3.852961 5.275073 5.154370 2.547695 2.486097 0.000000 4.593892 3.473590 5.585031 6.761817 2.831769 7.576671 5.628996 5.201978 4.219227 6.910886 2.857286 2.175275 8.009748 4.498517 2.178045 1.110296 8.838214 8.213256 9.067228 4.305611 6.109858 6.490325 2.545368 6.079043 5.335453 6.188179 5.075748 4.329786 4.824637 6.837861 7.695063 2.693490 3.852394 3.093792 2.481592 7.983730 8.405813 4.266712 5.267188 5.163344 2.481618 3.089141 1.780558 0.000000 5.209871 6.737193 4.796308 3.418579 7.573349 2.323945 4.523521 5.977730 7.325541 3.038521 7.482588 9.079494 3.452681 7.140023 9.008911 9.625596 1.096349 3.044831 2.191487 5.340457 5.037749 3.574178 7.506283 4.865065 5.199821 6.097909 6.021427 8.154204 7.608646 3.147576 3.039644 7.358024 7.258970 9.393223 9.697395 4.271048 4.016919 8.243084 6.865152 6.917695 9.576236 9.338151 10.704182 9.631495 0.000000 4.313389 5.407271 3.368176 2.834781 6.195778 2.214150 4.033634 4.555111 5.604106 3.516068 6.607690 7.535064 2.849965 5.169284 7.898029 8.419658 2.704926 1.104732 2.973044 5.041306 2.838655 3.859993 6.607695 3.768186 5.093268 4.429352 5.205407 6.515068 5.421202 4.360650 3.816786 6.942460 6.486199 7.491006 8.173440 3.922847 2.435983 6.171583 4.495988 5.054972 8.732932 7.899736 9.372591 8.769713 3.359445 0.000000 4.515241 5.657477 4.158982 3.560428 6.784288 2.196337 3.612869 5.613132 6.573254 2.857861 6.516577 8.097370 4.034778 5.441922 7.890436 8.698535 2.727594 1.106451 3.680915 5.215902 3.786333 4.327967 7.127506 3.246205 4.464079 5.771183 6.143273 7.587198 6.469061 3.807595 2.628655 6.824683 6.116316 8.090672 8.889116 5.133500 3.992260 6.480306 5.066689 4.989515 8.560269 7.888001 9.664766 9.029692 2.879489 1.783138 0.000000 3.271312 4.139989 2.905390 2.985198 5.247068 2.233009 2.722280 4.340931 5.041096 2.769079 5.175567 6.467669 3.801840 3.738113 6.430627 7.158913 3.475080 1.103621 4.135075 4.207216 2.275579 3.904186 5.761527 2.132436 3.719029 4.598027 5.063711 6.097302 4.821240 3.826834 3.004202 5.656635 4.905567 6.370643 7.276166 4.811689 3.633958 4.758324 3.288644 3.402699 7.215318 6.349412 8.078884 7.600766 4.065131 1.787725 1.783133 0.000000 5.886221 7.355294 4.870132 3.420799 7.695562 3.442759 5.883901 5.464657 6.987118 4.715755 8.425756 9.222825 2.320542 7.828054 9.848904 10.080058 2.189036 4.136426 1.095550 5.907146 5.169669 3.601805 7.589056 6.302563 6.747210 5.161671 5.411763 7.549319 7.304929 4.702960 5.202219 8.265865 8.526015 9.564529 9.576973 2.657460 2.814987 8.866359 7.302272 7.952900 10.578591 10.227740 11.143023 10.031797 2.638731 3.779876 4.490777 5.128186 0.000000 0.8492421 0.2350715 0.2057962 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= 245 245 245 245 245 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 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= 14106 LenP2D= 45775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.94D-04 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -740.464060324093 -740.599860436345 -0.135800112252 -740.943057035215 -0.343196598870 -740.945027998642 -0.001970963426 -740.951036244090 -0.006008245448 -740.951865914698 -0.000829670608 -740.951910541249 -0.000044626551 -740.952610520616 -0.000699979367 -740.952611619461 -0.000001098845 -740.952611669341 -0.000000049880 -740.952611849141 -0.000000179799 -740.952611851308 -0.000000002167 -740.952611851605 -0.000000000297 -740.952611851619 -0.000000000013 -740.952611851608 0.000000000011 -740.952611852 15 7.377738120548e+02 -4.909488230849e+03 1.835350112180e+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. -1.48033392e-01 -1.61519103e-03 2.08815676e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000540092 0.001149267 0.005542967 0.002250285 0.003907088 0.001677326 -0.001169432 0.000820481 -0.006151432 -0.018302506 -0.003694307 0.009618371 -0.002539889 -0.004302806 0.007095411 -0.001316482 0.005556355 -0.007604480 -0.000861025 -0.003238569 0.000841101 -0.000568231 -0.000100877 0.003347364 0.001239929 0.000655366 -0.003340815 -0.001135928 0.003334029 0.000708234 0.001832122 -0.001037074 0.001369180 0.000595747 0.001690642 -0.002543654 0.000721428 -0.003999566 -0.007997472 -0.000145183 -0.001474443 -0.001417696 -0.000384130 0.002634935 0.000307082 -0.005629421 -0.001096551 0.000098154 0.006025014 0.011174578 -0.001609409 -0.002533410 -0.001863105 0.003568131 0.012076827 -0.008903904 -0.001831079 -0.001376693 -0.004359477 -0.008439197 -0.000104939 0.002206871 0.009461022 0.002060046 0.004913558 -0.004012442 0.001969154 0.002047359 -0.008686184 -0.000977470 0.002012685 0.008136552 -0.005201283 0.003973081 -0.003187974 0.006108508 -0.004796561 0.002434449 0.000890002 -0.000469284 -0.008778376 -0.005167880 -0.006077985 -0.001679728 -0.001001816 0.000828578 0.008075775 0.001915519 -0.002939761 -0.006774873 0.002190627 0.007752491 0.002198488 0.002699679 -0.001543080 -0.008246710 0.004177683 0.006088771 0.002010486 -0.000234668 0.000356274 0.008470188 -0.000395710 -0.007818303 -0.001422222 -0.001114201 -0.009070830 0.000137797 -0.000708801 -0.005270479 0.008673661 -0.006901217 -0.001318271 0.000776783 0.004998162 -0.004905600 0.002897704 0.002598147 0.006485477 0.000020493 -0.003732996 0.005902851 -0.003445986 -0.001287518 0.001788932 0.007667288 -0.008151786 -0.000485126 0.000831259 0.000487627 -0.001564770 -0.008074571 0.006531179 0.008949120 -0.001593354 0.003552792 -0.005104285 0.000754767 0.003581941 0.005038227 -0.000525029 -0.007266690 0.001816571 0.002413644 0.009166797 -0.005648575 -0.001770993 0.018302506 0.004816419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.961459111912 -740.961465974846 -0.000006862934 -740.961465956862 0.000000017985 -740.961465990398 -0.000000033537 -740.961465992920 -0.000000002522 -740.961465993378 -0.000000000458 -740.961465993356 0.000000000022 -740.961465993 7 7.367626345400e+02 -4.880758584478e+03 1.821579107131e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.899484 -9.898753 -9.890167 -9.888271 -9.886983 -9.885777 -9.885748 -9.885657 -9.885118 -9.882046 -9.882010 -9.881853 -9.880492 -9.880109 -9.879375 -9.879150 -9.879127 -9.873864 -9.871626 -0.780311 -0.759853 -0.717460 -0.702457 -0.679544 -0.669238 -0.643697 -0.630133 -0.608785 -0.603774 -0.588808 -0.549985 -0.536648 -0.527408 -0.497972 -0.488963 -0.475542 -0.461745 -0.454727 -0.428431 -0.414326 -0.403519 -0.396460 -0.390520 -0.381456 -0.379596 -0.374763 -0.361483 -0.356240 -0.345538 -0.342996 -0.337513 -0.331825 -0.329460 -0.327210 -0.315320 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0.580582 0.594113 0.600393 0.612366 0.615595 0.627674 0.645322 0.659567 0.674433 0.717759 0.724730 0.751255 0.769862 0.810713 0.832108 0.843329 0.863137 0.881491 0.888889 0.900753 0.925508 0.930562 0.944564 0.966100 0.971489 0.980344 0.984916 0.996536 1.019193 1.022566 1.029910 1.036652 1.055035 1.090176 1.097188 1.101849 1.115739 1.123107 1.126707 1.137342 1.141091 1.145810 1.162736 1.163249 1.176305 1.179270 1.187703 1.199551 1.203408 1.208875 1.213732 1.248096 1.272143 1.283466 1.301069 1.307444 1.325067 1.352152 1.392726 1.434550 1.448306 1.464177 1.479605 1.521916 1.535109 1.654599 1.675032 22.425323 22.503227 22.560518 22.595949 22.606523 22.614491 22.635452 22.649111 22.670027 22.684748 22.686048 22.696676 22.713295 22.718309 22.721051 22.744496 22.758633 22.780228 22.801311 15.958699 15.959370 15.956527 15.957989 15.957094 15.955371 15.957892 15.957143 15.956355 15.958581 15.957286 15.957709 15.956968 15.957153 15.957188 15.956774 15.957052 15.956062 15.955513 1.289184 1.294617 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1.520890 1.806480 1.783593 1.930751 1.957087 1.929383 2.144842 2.025158 1.637078 2.224765 2.230062 1.787587 2.074065 1.864239 2.223564 2.444185 2.389887 1.964840 2.004937 2.012513 2.396738 2.286006 2.077209 1.844632 2.033454 2.058020 2.147369 2.100310 2.002173 2.203445 2.028269 2.066556 1.948274 1.967448 2.118151 2.184065 2.192873 2.062937 2.138111 2.469912 2.169052 2.223829 2.071723 1.983800 1.877775 2.048636 2.051602 2.213273 2.981921 2.869161 2.616526 2.834321 2.909483 2.506586 2.924684 2.824243 2.932625 3.021822 3.008600 3.024386 2.938024 3.051519 3.049813 3.101153 2.785814 2.991441 2.763266 2.815666 2.768968 2.712395 2.812927 2.765161 2.701887 2.701888 2.795241 2.676986 2.707911 2.717627 2.701066 2.778563 2.763039 2.758673 2.804758 2.703779 2.708342 2.736356 2.751524 2.897233 2.847128 2.809780 2.931251 2.903504 2.852812 3.053225 2.948254 3.166155 3.024315 3.269783 3.333286 57.412807 57.410057 57.416591 57.413955 57.412197 57.411053 57.404988 57.405070 57.403661 57.390507 57.402518 57.375021 57.377597 57.377218 57.394793 57.390945 57.398543 57.395110 57.402617 7.367626345400D+02 PT3007.200S Tue Sep 5 13:07:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.140490 0.441672 -0.113974 -0.223277 -0.029886 0.411236 -0.553828 -0.519902 -0.512125 -0.545093 -0.536528 -0.496253 -0.581099 -0.886979 -0.437898 -0.419888 -0.315670 -0.826226 -0.243250 0.200959 0.248663 0.238539 0.197146 0.224310 0.220680 0.215431 0.208053 0.196481 0.213907 0.215328 0.204247 0.207584 0.216040 0.207517 0.196320 0.224357 0.229457 0.229390 0.227855 0.221933 0.198034 0.210885 0.205973 0.195356 0.252253 0.236446 0.220323 0.234179 0.231813 0.00000 -9.88578 -9.88575 -9.88566 -9.88512 -9.88205 -9.88201 -9.88185 -9.88049 -9.88011 -9.87938 -9.87915 -9.87913 -9.87386 -9.87163 -0.78031 -0.75985 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.17437 0.81393 0.71623 0.63298 0.85670 0.85448 0.88474 0.01252 0.04686 0.12791 1.17439 0.81384 0.71319 0.59208 0.85519 0.85656 0.84539 -0.04108 -0.06577 -0.16827 1.17430 0.81394 0.71751 0.59396 0.86562 0.85897 0.89772 0.02304 0.04348 0.12873 1.17435 0.81392 0.71744 0.63813 0.86964 0.84396 0.89660 0.05419 0.02165 0.15307 1.17434 0.81402 0.71939 0.58232 0.86230 0.85773 0.88937 -0.01180 0.01259 0.11942 1.17437 0.81394 0.72384 0.52532 0.85756 0.87227 0.84672 -0.07704 -0.03939 -0.07042 1.17427 0.81411 0.71740 0.66616 0.86492 0.88153 0.91313 0.10475 0.17923 0.22693 1.17429 0.81413 0.71966 0.65836 0.87241 0.88252 0.90277 0.09208 0.16487 0.21571 1.17428 0.81412 0.71823 0.66334 0.86725 0.89018 0.90370 0.10192 0.16239 0.19737 1.17431 0.81411 0.71968 0.67567 0.85868 0.89244 0.90126 0.11338 0.16288 0.21238 1.17430 0.81412 0.72033 0.66629 0.86388 0.89519 0.89528 0.06908 0.19050 0.22729 1.17429 0.81415 0.71991 0.65269 0.86591 0.89215 0.90091 0.10801 0.15294 0.19801 1.17428 0.81417 0.72223 0.67182 0.85289 0.90351 0.91169 0.09678 0.17844 0.24115 1.17422 0.81420 0.71850 0.75074 0.92158 0.91686 0.87655 0.25800 0.25906 0.17432 1.17429 0.81421 0.72044 0.64006 0.86571 0.87748 0.91180 0.09952 0.11760 0.20326 1.17431 0.81423 0.72271 0.62609 0.89826 0.85581 0.89721 0.16485 0.06560 0.18596 1.17449 0.81400 0.75540 0.52557 0.88702 0.92967 0.75738 0.12445 0.08724 0.24356 1.17426 0.81423 0.72273 0.72033 0.92194 0.91800 0.86387 0.24971 0.26192 0.15358 1.17449 0.81411 0.75490 0.52105 0.89505 0.91149 0.76054 0.13025 0.02935 0.23941 0.51439 0.29613 0.51909 0.24427 0.51524 0.26811 0.51521 0.30276 0.51743 0.26742 0.51742 0.26408 0.51643 0.27500 0.51372 0.28823 0.51441 0.29577 0.51503 0.27989 0.51365 0.27745 0.51451 0.28772 0.51412 0.28582 0.51704 0.27286 0.51491 0.28795 0.51452 0.29579 0.51429 0.26525 0.51010 0.27483 0.51390 0.26408 0.51422 0.26338 0.51255 0.27055 0.51491 0.29166 0.51558 0.28092 0.51542 0.28392 0.51376 0.29765 0.51485 0.24406 0.51209 0.25656 0.51143 0.27235 0.51467 0.25732 0.51459 0.26302 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.120722 0.424474 -0.117268 -0.182940 -0.019674 0.372838 -0.542432 -0.496792 -0.492787 -0.524785 -0.516264 -0.478976 -0.566958 -0.864038 -0.424378 -0.405033 -0.298776 -0.800563 -0.230652 0.189479 0.236642 0.216657 0.182030 0.215155 0.218503 0.208575 0.198052 0.189821 0.205076 0.208904 0.197769 0.200064 0.210101 0.197140 0.189683 0.220461 0.215067 0.222020 0.222401 0.216903 0.193430 0.203502 0.200657 0.188587 0.241094 0.231352 0.216217 0.228003 0.222383 0.00000 -1.52955584e-01 -1.51152224e-04 2.56988629e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3888 -0.0004 0.0653 0.3942 -120.3899 -117.4130 -119.5203 -0.1023 0.6560 0.1888 -1.2822 1.6948 -0.4126 -0.1023 0.6560 0.1888 22.9870 -3.2364 -10.7309 15.1685 -1.0677 -3.9280 -0.2677 -3.1591 -4.2422 -0.5215 -5725.2431 -1450.5735 -609.9745 -3.8646 -43.3485 3.6232 5.4236 5.4258 -8.8642 -1168.7334 -1083.6166 -342.2162 2.2535 1.7788 -5.4180 0 -740.961466 9.54E-9 1.338E-5 -0.9532707,1.2600262,-0.3067555,-0.0760537,0.4877465,0.140367 C01 [X(C19H30)] -0.1529556 -0.0001512 0.0256989 @ -0.000011731 0.000001601 -0.000007452 0.000011150 0.000007639 -0.000013512 -0.000006945 -0.000011589 0.000006547 0.000013497 -0.000000508 -0.000014145 -0.000029695 0.000011908 0.000002681 -0.000012646 -0.000013081 -0.000005246 -0.000014464 -0.000002327 0.000004349 0.000015340 0.000021858 -0.000014390 -0.000011753 0.000013688 0.000005055 0.000024716 -0.000039527 0.000021990 0.000032289 -0.000015609 0.000004147 0.000015543 0.000014026 -0.000010062 -0.000033661 -0.000035891 0.000027588 -0.000000466 0.000029877 -0.000010105 0.000014168 0.000001865 0.000016563 0.000005716 0.000027459 0.000014015 0.000014417 -0.000019376 -0.000006436 0.000001117 -0.000021531 -0.000010837 0.000002445 -0.000002014 -0.000004513 0.000003619 0.000009687 -0.000002114 0.000013932 -0.000009349 -0.000002338 -0.000003532 -0.000001177 0.000004210 -0.000014814 -0.000000820 0.000003356 -0.000007703 -0.000010976 0.000004976 -0.000015710 0.000012623 -0.000002895 -0.000002834 -0.000016849 0.000000451 -0.000013681 -0.000006830 -0.000001740 -0.000011091 -0.000008777 -0.000004661 -0.000006777 0.000001912 -0.000008349 -0.000000189 0.000000943 -0.000008292 0.000013507 0.000008071 -0.000003441 -0.000000317 0.000010376 -0.000002299 0.000031637 0.000010025 0.000007531 -0.000014901 0.000008204 0.000006645 -0.000010564 0.000003667 -0.000000889 -0.000008775 -0.000019019 -0.000022735 -0.000011757 -0.000005770 -0.000018610 -0.000008573 0.000006049 0.000015686 -0.000009270 0.000012601 0.000007909 0.000010933 0.000027801 0.000016685 0.000003218 0.000023970 0.000001389 0.000012426 0.000006800 0.000024483 -0.000006360 0.000013602 0.000004394 0.000002260 0.000015981 -0.000006860 0.000007608 -0.000009156 -0.000007547 0.000000271 -0.000018356 0.000001913 0.000012066 -0.000003314 -0.000005748 0.000009139 -0.000012847 0.000002954 -0.000002804 -0.000017541 -0.000010296 228.2032999999999 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000161178 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28078.inp" -scrdir="/scratch/" chk=000161178-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161178 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000080 0.000020 0.010172 0.002926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.340388e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.4553579151 250 576 250 72 72 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 0 228.2032999999999 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.578971 0.000000 1.570820 2.615373 0.000000 2.505552 3.935818 1.538710 0.000000 2.538476 1.575588 2.994323 4.378152 0.000000 3.017011 4.487718 2.589527 1.566906 5.360786 0.000000 1.560222 2.628803 2.607915 2.919632 3.964377 2.550699 0.000000 2.566396 3.040170 1.548390 2.561534 2.549269 3.968084 3.965582 0.000000 2.988640 2.591426 2.568947 3.935377 1.545652 5.157560 4.487253 1.544300 0.000000 2.621562 4.032831 3.053978 2.507493 5.156915 1.546969 1.557095 4.473804 5.406773 0.000000 2.572504 1.563374 3.980530 5.072585 2.529830 5.403539 3.067738 4.432641 3.929154 4.527205 0.000000 3.946148 2.602820 4.479160 5.910240 1.547831 6.836676 5.211471 3.935280 2.573434 6.544079 2.973685 0.000000 3.993689 5.303832 2.711989 1.554440 5.499736 2.462608 4.429653 3.188358 4.689054 3.797842 6.549607 6.995510 0.000000 2.584335 1.554046 3.152680 4.534210 2.592348 4.846602 3.162005 3.729718 3.134841 4.577759 2.542420 3.151814 5.763706 0.000000 3.974095 2.607882 5.204766 6.450858 2.976203 6.879319 4.570222 5.365200 4.453560 6.061881 1.548112 2.551516 7.859905 3.140693 0.000000 4.440152 3.055752 5.388495 6.711583 2.554583 7.454689 5.439102 5.094687 3.938390 6.846829 2.563692 1.546256 7.969789 3.749485 1.546407 0.000000 4.398598 5.925637 3.797151 2.373093 6.645278 1.533300 3.974317 4.916328 6.294688 2.651271 6.815448 8.165959 2.392319 6.354126 8.312019 8.815201 0.000000 3.675840 4.831219 3.111165 2.620724 5.828735 1.561476 3.093852 4.530194 5.511549 2.550107 5.860707 7.174209 3.172505 4.676931 7.217586 7.886235 2.482702 0.000000 4.820082 6.294251 3.845421 2.375878 6.718273 2.383817 4.807664 4.598234 6.092944 3.708869 7.363174 8.249144 1.532313 6.758699 8.791304 9.074937 1.362845 3.192481 0.000000 1.116794 2.164601 2.153860 2.710672 2.674696 3.406238 2.159653 2.728792 3.253633 2.876677 2.741297 4.089500 4.147823 3.510777 4.128373 4.428421 4.557800 4.415631 4.908065 0.000000 2.204819 2.878899 1.109875 2.172535 3.411376 2.806156 2.910337 2.165492 2.844516 3.438668 4.337068 4.720006 3.050467 2.822012 5.448969 5.721170 4.074260 2.718531 4.157063 3.082661 0.000000 2.618232 4.100997 2.138097 1.114671 4.426629 2.142659 3.085400 2.830083 4.189282 2.578184 5.010348 5.969782 2.127987 5.023463 6.416284 6.620912 2.652583 3.523552 2.675512 2.344922 3.061389 0.000000 2.679455 2.160846 3.264549 4.387934 1.116075 5.448867 4.106286 2.725890 2.149823 5.138778 2.697053 2.147715 5.517219 3.514932 3.257722 2.730206 6.606121 6.192354 6.656714 2.332262 3.972081 4.154703 0.000000 2.197907 2.841500 2.969950 3.447610 4.307743 2.877933 1.106943 4.385722 4.750599 2.183081 3.366953 5.410113 4.831619 2.784485 4.707554 5.694069 4.359132 2.820265 5.223599 3.082516 2.845800 3.895551 4.701320 0.000000 2.188213 2.869566 3.546769 3.875160 4.246171 3.493320 1.106285 4.738860 5.081821 2.172889 2.698616 5.319510 5.406784 3.556565 4.183329 5.225679 4.789616 4.102097 5.701141 2.443531 3.930666 3.809242 4.255326 1.768046 0.000000 3.527762 4.036780 2.186774 2.839638 3.512148 4.272503 4.784061 1.108011 2.190958 5.094265 5.491783 4.754847 2.902320 4.471427 6.376352 6.041601 5.003138 4.671511 4.425527 3.754827 2.472924 3.284766 3.753277 5.097430 5.661679 0.000000 2.851510 3.472287 2.176420 2.736401 2.833446 4.228797 4.246903 1.111762 2.176548 4.601595 4.614976 4.217953 3.330439 4.492252 5.578780 5.208323 4.994159 5.109365 4.621807 2.553451 3.078767 2.556798 2.547954 4.897049 4.879160 1.780407 0.000000 3.983110 3.544975 3.523666 4.735801 2.179668 6.083436 5.519761 2.186269 1.108946 6.378915 4.706522 2.754324 5.289190 4.132084 5.014196 4.171954 7.099873 6.507132 6.746088 4.048392 3.855092 4.873582 2.497420 5.843772 6.060359 2.541731 2.479348 0.000000 3.435723 2.875862 2.884614 4.323879 2.190111 5.386569 4.761930 2.187850 1.109116 5.742232 4.300027 2.861061 4.988099 2.823313 4.704711 4.306379 6.583952 5.421384 6.402931 3.986291 2.715182 4.815700 3.082277 4.769641 5.436755 2.499677 3.095451 1.774680 0.000000 2.942148 4.395949 3.471254 2.752978 5.341352 2.177556 2.193903 4.668063 5.668863 1.109104 4.717633 6.749190 3.980539 5.240004 6.261604 6.952311 2.836092 3.504906 3.791203 2.756825 4.122688 2.350228 5.086508 3.092406 2.460600 5.341735 4.526356 6.535851 6.190905 0.000000 3.559973 4.813178 4.053927 3.497207 6.081951 2.206820 2.189281 5.527618 6.399318 1.109105 5.131262 7.390040 4.632334 5.164387 6.631099 7.584981 3.020961 2.763746 4.282184 3.879953 4.258739 3.627459 6.115151 2.453318 2.523177 6.112894 5.705291 7.406876 6.645385 1.784066 0.000000 2.698329 2.185523 4.152758 5.032720 2.797396 5.441236 3.231386 4.509152 4.199927 4.469447 1.111680 3.385803 6.508697 3.495217 2.177446 2.848681 6.720480 6.173931 7.247126 2.400768 4.755820 4.726737 2.495059 3.841608 2.719307 5.613610 4.419738 4.861878 4.809949 4.391923 5.135864 0.000000 2.868546 2.202978 4.347058 5.283353 3.505656 5.286898 2.764184 5.108954 4.772412 4.229018 1.107312 3.979900 6.810198 2.741767 2.175175 3.510707 6.717581 5.623522 7.447676 3.194628 4.579166 5.285477 3.725841 2.885839 2.172547 6.129732 5.357889 5.650739 5.018069 4.526124 4.612221 1.779993 0.000000 4.340961 2.896067 4.743564 6.258634 2.194889 7.089464 5.491806 4.306626 2.858985 6.882342 3.411922 1.109287 7.295069 2.853502 2.864499 2.188559 8.477256 7.186305 8.575438 4.732668 4.723873 6.499465 3.082950 5.468240 5.681392 4.993418 4.825836 3.128212 2.700473 7.248027 7.658750 4.089871 4.242951 0.000000 4.712142 3.550782 5.031963 6.407159 2.177885 7.503205 6.096585 4.164137 2.754735 7.326502 3.973156 1.108984 7.335545 4.146695 3.511675 2.189317 8.736349 7.910769 8.668353 4.714090 5.337175 6.406989 2.487689 6.368917 6.248570 4.852951 4.317066 2.470513 3.139028 7.450526 8.240995 4.201185 5.023738 1.773985 0.000000 4.441366 5.659026 3.162762 2.230555 5.562110 3.425367 5.130203 3.122855 4.643619 4.591366 6.897316 7.022990 1.105480 6.280751 8.131419 8.045947 3.264712 4.256843 2.212013 4.386871 3.677780 2.398320 5.445961 5.650107 6.032533 2.704889 3.003411 5.028174 5.084241 4.576360 5.508309 6.750246 7.303865 7.417017 7.203148 0.000000 4.410782 5.539540 2.953366 2.230608 5.721342 2.946362 4.864347 3.367521 4.725016 4.394086 6.917647 7.132268 1.111572 5.720075 8.141318 8.235695 3.010147 3.096394 2.192455 4.785450 2.899062 3.077043 5.933756 5.038037 5.922839 2.823492 3.802695 5.327042 4.785442 4.793099 5.143703 7.038500 7.167363 7.273342 7.467765 1.780239 0.000000 3.553768 2.212135 4.115828 5.563382 2.820437 5.946559 4.190203 4.415790 3.467007 5.651248 2.832315 2.792291 6.741728 1.103451 2.840316 3.327494 7.448552 5.733309 7.808439 4.353552 3.777430 6.017825 3.826098 3.802982 4.434774 5.121698 5.164688 4.285490 3.032769 6.273732 6.211020 3.868970 3.129170 2.193446 3.787395 7.185509 6.646381 0.000000 2.815223 2.221657 2.789173 4.176263 2.913408 4.573728 3.481300 3.322913 2.870987 4.664939 3.524558 3.623281 5.190836 1.103608 4.162928 4.543727 6.013443 4.212059 6.271974 3.823652 2.147450 4.858404 3.892500 3.032910 4.147660 3.834574 4.272463 3.884074 2.287052 5.412401 5.294370 4.364278 3.756413 3.225930 4.450616 5.728764 4.969510 1.776502 0.000000 2.884824 2.202526 3.627218 4.785191 3.552922 4.734674 2.873250 4.529791 4.160495 4.287514 2.751926 4.113325 6.079458 1.105251 3.471591 4.433760 6.264141 4.412890 6.868233 3.865800 3.224300 5.301647 4.344200 2.205536 3.163597 5.259356 5.257672 5.194460 3.861856 5.061763 4.653863 3.732820 2.486346 3.819992 5.159926 6.741116 6.050918 1.776954 1.783188 0.000000 4.744699 3.551883 6.101222 7.234437 3.965555 7.561926 5.137830 6.320004 5.483900 6.573111 2.182249 3.510535 8.693642 4.130799 1.108017 2.188981 8.960094 7.972067 9.525866 4.762534 6.408114 7.096175 4.045331 5.327718 4.534406 7.365422 6.424751 5.999681 5.797636 6.675954 7.047046 2.476968 2.503105 3.879807 4.350011 8.966181 9.051783 3.849145 5.192013 4.279398 0.000000 4.383952 2.915527 5.495110 6.822520 3.433652 7.151448 4.859531 5.738008 4.733368 6.409591 2.188601 2.863302 8.199252 2.857086 1.108497 2.180638 8.645598 7.251602 9.150897 4.781895 5.516773 6.954990 3.997160 4.740198 4.567884 6.664927 6.139536 5.352063 4.724332 6.779285 6.892728 3.094832 2.485787 2.732675 3.874465 8.558265 8.347041 2.271435 3.876511 3.081305 1.773126 0.000000 5.505633 4.056437 6.404264 7.770979 3.518704 8.510233 6.462336 6.042645 4.759607 7.905550 3.522792 2.195634 8.997430 4.500797 2.192677 1.107650 9.890733 8.861784 10.138952 5.534596 6.654273 7.712408 3.755769 6.631081 6.219369 6.924862 6.192238 4.859858 4.998332 8.038785 8.607066 3.861002 4.345895 2.503807 2.548249 9.057935 9.207669 3.852961 5.275073 5.154370 2.547695 2.486097 0.000000 4.593892 3.473590 5.585030 6.761817 2.831768 7.576671 5.628996 5.201977 4.219227 6.910885 2.857286 2.175275 8.009747 4.498517 2.178045 1.110296 8.838213 8.213256 9.067228 4.305611 6.109857 6.490325 2.545367 6.079042 5.335452 6.188179 5.075748 4.329786 4.824636 6.837860 7.695063 2.693490 3.852394 3.093791 2.481593 7.983729 8.405813 4.266712 5.267188 5.163344 2.481619 3.089141 1.780559 0.000000 5.209870 6.737192 4.796308 3.418579 7.573349 2.323945 4.523521 5.977730 7.325541 3.038521 7.482587 9.079494 3.452681 7.140023 9.008910 9.625596 1.096349 3.044832 2.191487 5.340457 5.037749 3.574178 7.506283 4.865064 5.199821 6.097909 6.021427 8.154204 7.608646 3.147576 3.039644 7.358024 7.258970 9.393223 9.697395 4.271049 4.016920 8.243084 6.865152 6.917695 9.576236 9.338151 10.704182 9.631495 0.000000 4.313389 5.407271 3.368177 2.834781 6.195779 2.214151 4.033635 4.555111 5.604106 3.516068 6.607690 7.535064 2.849966 5.169285 7.898030 8.419659 2.704927 1.104732 2.973044 5.041307 2.838655 3.859993 6.607695 3.768186 5.093269 4.429353 5.205408 6.515068 5.421203 4.360650 3.816786 6.942461 6.486199 7.491007 8.173441 3.922846 2.435983 6.171584 4.495989 5.054973 8.732932 7.899736 9.372592 8.769713 3.359445 0.000000 4.515241 5.657477 4.158983 3.560428 6.784289 2.196338 3.612869 5.613133 6.573255 2.857861 6.516577 8.097371 4.034778 5.441923 7.890436 8.698536 2.727595 1.106452 3.680915 5.215902 3.786334 4.327968 7.127507 3.246205 4.464080 5.771184 6.143274 7.587198 6.469062 3.807595 2.628655 6.824683 6.116316 8.090673 8.889117 5.133500 3.992261 6.480306 5.066690 4.989515 8.560269 7.888001 9.664766 9.029692 2.879489 1.783138 0.000000 3.271312 4.139989 2.905390 2.985198 5.247068 2.233009 2.722280 4.340932 5.041096 2.769078 5.175566 6.467669 3.801840 3.738114 6.430628 7.158913 3.475080 1.103621 4.135075 4.207217 2.275579 3.904186 5.761528 2.132435 3.719030 4.598028 5.063712 6.097302 4.821241 3.826834 3.004202 5.656635 4.905567 6.370644 7.276167 4.811689 3.633958 4.758324 3.288644 3.402699 7.215318 6.349412 8.078885 7.600766 4.065131 1.787725 1.783134 0.000000 5.886220 7.355294 4.870132 3.420799 7.695562 3.442759 5.883901 5.464657 6.987117 4.715755 8.425756 9.222825 2.320542 7.828054 9.848904 10.080058 2.189036 4.136426 1.095550 5.907146 5.169668 3.601804 7.589056 6.302562 6.747211 5.161671 5.411763 7.549319 7.304929 4.702959 5.202219 8.265864 8.526015 9.564528 9.576973 2.657460 2.814987 8.866359 7.302273 7.952900 10.578591 10.227740 11.143023 10.031797 2.638731 3.779876 4.490777 5.128186 0.000000 C19H30 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 0 228.2032999999999 AuxInfo=1/0/N:18,14,16,15,19,12,13,9,8,7,17,11,10,5,3,4,1,6,2/CRV:5.3,11.3/rA:49CCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s1;s3;s5s8;s6s7;s2;s5;s4;s2;s11;s12s15;s6;s6;s13s17;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8492420 0.2350715 0.2057962 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= 14106 LenP2D= 45775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.94D-04 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -740.505912117513 -740.630122081939 -0.124209964426 -740.952172101378 -0.322050019439 -740.953006739997 -0.000834638619 -740.959706018468 -0.006699278471 -740.960616646414 -0.000910627946 -740.960662757248 -0.000046110833 -740.961468420263 -0.000805663015 -740.961469710605 -0.000001290342 -740.961469763531 -0.000000052927 -740.961469981456 -0.000000217925 -740.961469983911 -0.000000002454 -740.961469984296 -0.000000000385 -740.961469984297 -0.000000000001 -740.961469984338 -0.000000000041 -740.961469984 15 7.367626090777e+02 -4.880758544674e+03 1.821579107697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 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. 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131603. 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. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.17D+02 7.49D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.32D+01 2.79D+00. 147 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.32D-02 3.52D-02. 147 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.05D-05 4.54D-04. 59 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.68D-09 2.88D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 9.05D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 650 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.047 -3.040 189.747 1.826 -0.470 152.584 309.034 -7.397 338.094 5.036 -2.292 289.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5779.700S Tue Sep 5 13:32:23 2017 -9.89948 -9.89875 -9.89017 -9.88827 -9.88698 -9.88578 -9.88575 -9.88566 -9.88512 -9.88205 -9.88201 -9.88185 -9.88049 -9.88011 -9.87938 -9.87915 -9.87913 -9.87386 -9.87163 -0.78031 -0.75985 -0.71746 -0.70246 -0.67954 -0.66924 -0.64370 -0.63013 -0.60879 -0.60377 -0.58881 -0.54999 -0.53665 -0.52741 -0.49797 -0.48896 -0.47554 -0.46174 -0.45473 -0.42843 -0.41433 -0.40352 -0.39646 -0.39052 -0.38146 -0.37960 -0.37476 -0.36148 -0.35624 -0.34554 -0.34300 -0.33751 -0.33182 -0.32946 -0.32721 -0.31532 -0.31224 -0.30230 -0.29626 -0.29348 -0.28913 -0.28677 -0.28212 -0.27886 -0.27089 -0.26749 -0.26406 -0.25713 -0.25223 -0.24801 -0.22576 -0.22143 -0.20055 -0.01285 0.07611 0.08381 0.08552 0.09005 0.09584 0.10500 0.10860 0.11380 0.11789 0.11958 0.12347 0.12714 0.12947 0.13582 0.13818 0.14182 0.14572 0.14884 0.15287 0.15686 0.16238 0.16589 0.16679 0.16987 0.17770 0.18075 0.18555 0.18854 0.19183 0.19243 0.19765 0.20110 0.20372 0.20769 0.21399 0.21732 0.21938 0.22452 0.22681 0.23150 0.23400 0.23911 0.24265 0.24735 0.25509 0.25667 0.26795 0.27422 0.28110 0.29120 0.29555 0.30376 0.31048 0.31270 0.31679 0.32402 0.33659 0.34340 0.34756 0.35278 0.35641 0.35885 0.36444 0.36971 0.37824 0.38353 0.39606 0.39735 0.40330 0.41257 0.42110 0.42457 0.43001 0.43445 0.44670 0.45546 0.46183 0.46857 0.47952 0.48299 0.48757 0.49319 0.49915 0.50927 0.51698 0.52635 0.54401 0.54634 0.54863 0.56588 0.57034 0.58058 0.59411 0.60039 0.61236 0.61559 0.62768 0.64532 0.65957 0.67443 0.71776 0.72473 0.75125 0.76986 0.81071 0.83210 0.84333 0.86314 0.88149 0.88889 0.90075 0.92551 0.93056 0.94456 0.96610 0.97149 0.98034 0.98492 0.99653 1.01919 1.02257 1.02991 1.03665 1.05503 1.09017 1.09719 1.10185 1.11574 1.12311 1.12671 1.13734 1.14109 1.14581 1.16274 1.16325 1.17630 1.17927 1.18770 1.19955 1.20341 1.20887 1.21373 1.24810 1.27214 1.28347 1.30107 1.30744 1.32507 1.35215 1.39273 1.43455 1.44831 1.46418 1.47960 1.52192 1.53511 1.65460 1.67503 22.42532 22.50323 22.56052 22.59595 22.60652 22.61449 22.63545 22.64911 22.67003 22.68475 22.68605 22.69668 22.71329 22.71831 22.72105 22.74450 22.75863 22.78023 22.80131 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.120688 0.424458 -0.117335 -0.182927 -0.019727 0.372850 -0.542422 -0.496763 -0.492787 -0.524823 -0.516206 -0.478914 -0.566964 -0.864058 -0.424395 -0.405053 -0.298776 -0.800556 -0.230646 0.189471 0.236651 0.216658 0.182036 0.215157 0.218502 0.208574 0.198050 0.189822 0.205077 0.208916 0.197775 0.200053 0.210093 0.197122 0.189675 0.220463 0.215069 0.222019 0.222407 0.216913 0.193431 0.203504 0.200660 0.188591 0.241095 0.231351 0.216216 0.228001 0.222382 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 C C C C C C C C C C C C C C C C C C C 0.068783 0.424458 0.119317 0.033730 0.162309 0.372850 -0.108764 -0.090139 -0.097888 -0.118132 -0.106060 -0.092117 -0.131432 -0.202720 -0.027460 -0.015803 -0.057681 -0.124988 -0.008264 0.00000 1.52889054e-01 -1.10207367e-04 2.62665157e-02 2.27046754e+02 -3.04005475e+00 1.89747397e+02 1.82557499e+00 -4.69659958e-01 1.52583835e+02 -6.3711 -0.0006 -0.0004 -0.0004 8.0646 22.4730 50.5527 74.4882 129.5027 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 50.1662 74.2293 129.4900 141.1461 151.0787 170.8248 221.0914 229.0980 237.0164 238.6673 249.3817 267.7492 284.3942 309.9880 320.8490 330.3496 352.2602 376.3669 400.9647 409.6209 423.9363 434.0066 474.0145 481.3000 502.7660 512.3825 531.3179 550.9166 573.1847 628.9664 700.5250 712.8239 735.7928 778.7903 793.2410 798.4236 826.7678 839.2796 846.3563 863.5401 890.4532 913.9995 917.0270 925.3177 933.8220 940.5635 947.2032 958.9208 969.1273 981.8395 987.3747 990.1042 1006.2174 1012.0320 1039.9903 1055.5702 1063.9959 1076.2470 1085.9739 1092.9149 1103.5037 1112.9541 1122.2939 1127.9214 1137.6942 1149.0689 1156.6913 1165.1785 1171.1380 1190.7325 1193.0481 1208.1012 1221.7880 1240.5632 1242.5875 1246.9908 1261.4629 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