Gaussian 09 GINC-KIMIK2063 CBGUSER 000269703 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.67919999999975 0 1 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26531.inp" -scrdir="/scratch/" chk=000269703.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269703 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 35 16 16 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 21 11 41 13 19 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 42 18 43 20 21 22 44 45 46 23 24 47 25 48 25 49 50 1.7145 1.4393 0.9845 1.4626 1.3702 1.5013 1.5012 1.4955 1.5011 1.4967 1.4453 1.5412 1.1125 1.1112 1.543 1.1108 1.1125 1.1127 1.1108 1.1121 1.1123 1.5419 1.1132 1.1126 1.5364 1.1141 1.4132 1.4048 1.1014 1.1052 1.3905 1.089 1.398 1.0867 1.4071 1.0889 1.4 1.0888 1.4944 1.4143 1.3999 1.0991 1.0994 1.0973 1.3912 1.3998 1.0855 1.4017 1.091 1.3967 1.0906 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 2 2 2 10 10 13 5 5 14 3 3 3 11 11 37 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 21 18 18 18 44 44 45 1 1 19 19 19 24 21 21 25 22 22 25 23 23 24 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 19 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 18 42 42 18 43 43 17 20 20 21 22 22 44 45 46 45 46 46 19 23 23 24 47 47 25 48 48 25 49 49 24 50 50 109.6163 118.1602 109.6073 111.1174 110.6699 110.1395 113.0866 115.5807 109.3482 112.7503 108.4578 109.6726 109.1792 107.3556 109.3481 108.4697 112.7688 109.1006 109.584 107.4919 109.0732 111.9631 109.1518 109.939 109.4159 107.2549 108.815 108.5367 112.7891 109.0972 109.6608 107.8768 109.0474 110.2211 114.4138 108.7373 108.752 105.5015 103.0677 109.9319 108.2348 112.1624 112.7608 110.3647 116.7685 123.8609 119.2491 101.8552 109.0159 109.5149 112.6388 111.9962 111.3514 120.1758 119.7276 120.0848 120.0945 121.0452 118.8598 120.655 119.6604 119.6834 120.7519 119.2297 120.0178 119.0708 119.8999 121.0292 113.481 126.1426 120.3758 111.3234 111.1337 112.7261 107.308 107.0272 107.0333 119.3149 120.4585 120.2266 118.7462 121.2716 119.9819 119.4556 120.0435 120.5009 120.9993 119.2036 119.7972 120.1964 119.6182 120.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 19 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 2 2 2 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 14 14 42 42 15 15 43 43 16 16 16 17 17 17 3 3 22 22 3 3 21 21 1 1 19 19 19 19 47 47 21 21 48 48 22 22 49 49 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 13 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 13 36 11 37 38 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 2 13 36 2 13 36 2 13 36 3 37 38 3 37 38 3 37 38 16 39 16 39 17 40 17 40 18 42 18 42 18 43 18 43 17 20 17 20 16 20 16 20 44 45 46 44 45 46 1 23 1 23 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 -176.6345 -56.8917 63.7194 179.9239 -60.8434 61.2104 177.0918 -3.1858 60.1553 -62.1307 179.1202 -177.211 60.503 -58.2461 -60.4586 -179.3356 61.7264 176.6423 57.7653 -61.1728 80.4305 -160.2729 -41.5887 -157.5516 -38.255 80.4292 60.3254 -61.5788 179.8252 -168.6591 69.4367 -49.1593 -60.4701 -179.0772 61.4469 169.8421 51.2351 -68.2409 68.0611 -115.986 -163.695 12.2578 -59.625 63.4953 -178.9609 64.4867 -172.393 -54.8492 -178.1415 -55.0213 62.5226 60.1821 178.4364 -63.6162 178.6669 -63.0789 54.8685 -63.8936 54.3607 172.3081 177.1687 58.9766 -66.3604 56.9541 -61.2381 173.4249 -57.4519 -175.6441 59.0189 74.8218 -41.8111 -168.2467 -171.1364 72.2307 -54.205 -44.4955 -161.1284 72.4359 176.0666 -2.6831 -0.0819 -178.8316 -175.3417 4.9372 0.5167 -179.2044 -0.2355 -179.8482 178.5097 -1.103 -0.6422 179.6372 179.085 -0.6356 0.1174 -179.7413 179.73 -0.1287 0.3224 -179.8205 -179.9592 -0.1021 -57.5469 62.0102 -177.8318 122.5972 -117.8457 2.3123 -0.4516 179.5784 179.8082 -0.1618 -179.6076 0.1824 0.0973 179.8873 -179.8354 0.1065 0.1342 -179.9239 -0.0087 179.9664 -179.8014 0.1737 -0.0458 179.9522 -179.9874 0.0106 -0.0174 179.9846 -179.9924 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 16110 LenP2D= 48732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.34D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00299 0.00422 0.00478 0.00594 0.00693 0.00757 0.00840 0.00867 0.01069 0.01177 0.01546 0.01765 0.01850 0.01969 0.01992 0.02031 0.02048 0.02056 0.02060 0.02069 0.02091 0.02093 0.02096 0.02103 0.02103 0.02114 0.02117 0.02126 0.02141 0.02151 0.02523 0.03977 0.04074 0.04372 0.04435 0.04641 0.05038 0.05305 0.05465 0.05570 0.05732 0.05756 0.06008 0.06125 0.07176 0.07188 0.07318 0.07764 0.08638 0.08786 0.08916 0.08986 0.09031 0.09235 0.09774 0.10669 0.12601 0.12718 0.13246 0.14466 0.15373 0.15513 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.16019 0.16052 0.16067 0.16347 0.17044 0.17374 0.18445 0.20166 0.21209 0.21850 0.22001 0.22040 0.22234 0.22733 0.22836 0.22966 0.23560 0.24986 0.25004 0.25214 0.26026 0.26993 0.27130 0.28296 0.28631 0.29492 0.29605 0.29955 0.31950 0.32203 0.32253 0.32313 0.32322 0.32338 0.32346 0.32373 0.32395 0.32491 0.32513 0.32529 0.32608 0.33029 0.33180 0.33508 0.33649 0.33756 0.33797 0.33990 0.34704 0.34751 0.34822 0.34936 0.34956 0.35069 0.35093 0.35364 0.36760 0.37400 0.39075 0.39810 0.40967 0.41677 0.41819 0.42298 0.44448 0.45026 0.45318 0.45670 0.45928 0.46385 0.46802 0.48747 0.50565 0.51863 RFO step: Lambda=-2.42481549D-06. 1 2 3 0.00225501 0.00000387 0.00000000 0.00001844 0.00001841 0.00001841 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 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1.84197 1.92974 1.91320 1.95483 1.93896 1.88525 2.10874 2.12937 2.04450 1.81828 1.91093 1.93846 1.93389 1.93752 1.92251 2.11389 2.09782 2.07104 2.11142 2.10439 2.06716 2.12722 2.07362 2.08225 2.12839 2.07272 2.08199 2.04086 2.11560 2.12672 2.04122 2.17319 2.06877 1.94779 1.94655 1.94340 1.86755 1.87814 1.87653 2.07852 2.08414 2.12050 2.09732 2.09389 2.09197 2.08678 2.08610 2.11030 2.10512 2.08169 2.09637 2.08786 2.08954 2.10578 -3.03401 -0.91676 1.15977 -3.07987 -1.01069 1.11626 3.04905 -0.09684 1.04186 -1.07483 3.12943 -3.05192 1.11459 -0.96434 -1.03874 -3.13147 1.07642 3.04534 0.95260 -1.12269 1.31247 -2.89093 -0.82611 -2.81025 -0.73046 1.33436 0.93008 -1.17489 3.03769 -2.78109 1.39713 -0.67348 -0.91524 -2.98930 1.21106 2.79384 0.71978 -1.36304 0.71124 -2.46788 -3.03643 0.06764 -0.99011 1.13169 -3.10831 1.14368 -3.01770 -0.97452 -3.08547 -0.96367 1.07952 0.97387 3.05869 -1.17700 3.06653 -1.13184 0.91566 -1.16711 0.91772 2.96521 3.10098 1.00010 -1.10989 1.01126 -1.08962 3.08358 -0.99712 -3.09799 1.07520 1.01349 -1.03992 3.10118 3.06249 1.00908 -1.13300 -1.07991 -3.13331 1.00779 3.10314 -0.00603 -0.00269 -3.11187 -3.09233 0.07179 0.01305 -3.10602 -0.00743 -3.13424 3.10223 -0.02458 -0.01385 3.14156 3.10568 -0.02209 0.00697 -3.13150 3.13371 -0.00476 0.00357 -3.14117 3.13127 -0.01347 -1.00916 1.07865 -3.10829 2.13572 -2.05966 0.03658 -0.01644 3.13184 3.12918 -0.00572 -3.13263 0.00495 0.00460 -3.14100 -3.13218 0.00623 0.00270 3.14111 -0.00055 3.14043 -3.13815 0.00284 0.00148 3.14068 -3.13689 0.00231 -0.00254 3.14147 3.13967 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000069 0.008113 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.732089e-06 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 21 11 41 13 19 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 42 18 43 20 21 22 44 45 46 23 24 47 25 48 25 49 50 1.8207 1.4671 0.9932 1.4796 1.3931 1.4858 1.484 1.4838 1.4812 1.4747 1.4223 1.5366 1.1192 1.1047 1.5392 1.1057 1.1192 1.1151 1.1009 1.1041 1.116 1.5383 1.106 1.1164 1.5332 1.1111 1.4285 1.4256 1.1083 1.1053 1.4063 1.0948 1.4128 1.0939 1.4207 1.0977 1.4144 1.0973 1.5192 1.4196 1.418 1.1067 1.1071 1.104 1.404 1.4129 1.0937 1.4158 1.0939 1.4115 1.0952 1.0943 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 13 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 2 2 2 10 10 13 5 5 14 3 3 3 11 11 37 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 21 18 18 18 44 44 45 1 1 19 19 19 24 21 21 25 22 22 25 23 23 24 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 19 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 18 42 42 18 43 43 17 20 20 21 22 22 44 45 46 45 46 46 19 23 23 24 47 47 25 48 48 25 49 49 24 50 50 107.338 118.9027 109.0512 113.106 112.1295 112.6928 119.4574 119.2097 110.2652 111.0047 109.4908 109.3145 108.7358 107.97 111.1657 108.8644 111.2059 108.8648 108.6492 108.0112 111.1928 110.2931 109.951 108.6621 108.9569 107.7005 110.89 109.0688 111.5385 107.9978 109.1375 108.1019 112.7408 108.6034 112.7804 107.6117 107.945 106.8773 105.5187 110.5462 109.5867 112.0598 111.1077 108.015 120.7767 122.0543 117.1358 104.1719 109.5031 111.0569 110.7958 111.0334 110.1399 121.1225 120.1781 118.6743 120.9758 120.5857 118.4264 121.8765 118.8162 119.3021 121.945 118.7587 119.2917 116.9384 121.211 121.8504 116.9699 124.5202 118.5094 111.5973 111.5312 111.3555 107.0056 107.6039 107.5132 119.0768 119.3771 121.545 120.1573 119.9773 119.8649 119.5264 119.5422 120.9311 120.6326 119.2717 120.0957 119.6285 119.7383 120.6329 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 41 41 41 19 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 2 2 2 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 14 14 42 42 15 15 43 43 16 16 16 17 17 17 3 3 22 22 3 3 21 21 1 1 19 19 19 19 47 47 21 21 48 48 22 22 49 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 13 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 13 36 11 37 38 21 22 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 2 13 36 2 13 36 2 13 36 3 37 38 3 37 38 3 37 38 16 39 16 39 17 40 17 40 18 42 18 42 18 43 18 43 17 20 17 20 16 20 16 20 44 45 46 44 45 46 1 23 1 23 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 -173.8576 -52.5027 66.4393 -176.5633 -58.0145 63.8403 174.8243 -5.4324 59.7382 -61.5564 179.3351 -174.7673 63.9381 -55.1704 -59.5158 -179.4299 61.6848 174.4251 54.5109 -64.3743 75.3241 -165.5165 -47.248 -160.8544 -41.6951 76.5734 53.2794 -67.3366 174.0375 -159.1913 80.1927 -38.4332 -52.3763 -171.1827 69.486 160.0059 41.1996 -78.1317 40.6787 -141.4765 -173.895 3.9497 -56.7703 64.8022 -178.1116 65.5254 -172.9021 -55.816 -176.8236 -55.251 61.8351 55.7414 175.192 -67.5149 175.6553 -64.8941 52.399 -66.946 52.5046 169.7977 177.6482 57.2811 -63.6581 57.9144 -62.4527 176.6082 -57.1086 -177.4757 61.5852 57.9707 -59.69 177.583 175.3696 57.709 -65.0181 -61.9203 -179.581 57.692 177.7821 -0.3706 -0.1654 -178.3181 -177.1521 4.1354 0.7672 -177.9453 -0.4301 -179.5943 177.7497 -1.4145 -0.8067 179.9776 177.933 -1.2827 0.411 -179.4145 179.5713 -0.2543 0.2017 -179.9739 179.4134 -0.7623 -57.7946 61.8311 -178.062 122.3885 -117.9858 2.121 -0.9288 179.4493 179.3118 -0.31 -179.4918 0.2612 0.2479 -179.9991 -179.4741 0.346 0.1467 179.9667 -0.0279 179.9306 -179.7812 0.1773 0.0808 179.9339 -179.7367 0.1164 -0.1396 180.0086 179.9023 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729439 0.000000 2.809841 2.878101 0.000000 6.718951 3.670291 4.175841 0.000000 9.002845 6.513915 6.659549 2.895374 0.000000 6.901783 4.360717 4.745664 1.501253 2.478025 0.000000 8.140266 4.762338 5.488845 1.501177 2.471900 2.453529 0.000000 7.747041 5.771178 5.634009 2.482385 1.501090 1.541215 2.897586 0.000000 8.867351 6.081009 6.271181 2.483753 1.496667 2.901748 1.542959 2.457710 0.000000 6.199174 2.335081 3.738568 1.495513 4.290034 2.471453 2.464752 3.823527 3.820643 0.000000 4.665470 1.439334 2.328814 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4.755005 10.193366 3.757255 10.862056 10.960061 12.118679 12.216406 12.785284 1.419615 14.195048 0.000000 4.115559 4.964103 2.488100 5.546412 7.577906 6.304465 6.551582 6.778322 7.031500 5.404722 4.404303 8.663754 2.916952 9.523085 9.196694 10.708169 10.432129 11.161487 1.418013 12.544811 2.438795 0.000000 2.791766 6.179005 3.702149 7.853206 10.034561 8.394500 9.044693 9.017108 9.652555 7.428321 6.075814 11.138696 4.936199 11.825703 11.813069 13.024149 13.023999 13.620860 2.464120 14.986338 1.403971 2.831391 0.000000 4.626178 6.284358 3.758348 6.903034 8.764246 7.637500 7.845399 7.989346 8.210659 6.809414 5.806415 9.758539 4.328720 10.609997 10.197435 11.723839 11.366362 12.109546 2.453583 13.433503 2.805529 1.412898 2.443919 0.000000 4.112538 6.807636 4.235191 7.946253 9.922400 8.586915 9.000872 9.029535 9.448911 7.707673 6.521999 10.941970 5.168139 11.711107 11.464863 12.841895 12.631227 13.307063 2.844498 14.629237 2.436155 2.453757 1.415803 1.411498 0.000000 8.141840 4.711309 5.720244 2.156962 2.789034 1.119242 2.699410 2.179788 3.302401 2.792610 3.675274 3.987939 4.645287 4.371340 5.220908 5.753183 6.420580 6.683424 6.908543 8.150078 8.030400 7.287855 9.281085 8.649254 9.559175 0.000000 6.663209 4.092139 4.332260 2.126805 3.431683 1.104705 3.382855 2.161470 3.891209 2.694634 2.804761 4.631410 3.486575 4.991768 5.857206 6.371277 7.070960 7.328358 5.441144 8.792922 6.496210 5.886234 7.710713 7.206166 8.023991 1.798888 0.000000 8.541743 4.803866 5.648070 2.118049 3.425870 3.379178 1.105725 3.872382 2.166155 2.660182 3.969487 4.629504 4.175247 5.869373 4.976747 7.075503 6.364304 7.325291 6.489795 8.792086 7.857428 6.330827 8.893144 7.577445 8.771567 3.710262 4.221426 0.000000 9.126650 5.099985 6.369147 2.157918 2.783691 2.703006 1.119211 3.296347 2.173334 2.780157 4.269774 3.983944 4.975960 4.971902 4.645814 6.217575 5.963275 6.677479 7.430575 8.145287 8.726155 7.510212 9.892515 8.839848 9.945234 2.498941 3.715999 1.800156 0.000000 8.036998 5.928496 5.453618 2.757471 2.140775 2.168190 3.325201 1.115078 2.790430 4.101395 4.477605 2.962696 4.424072 3.531527 3.975746 4.778720 5.121954 5.491628 6.139754 6.935486 7.355561 6.026172 8.300459 7.148373 8.209820 3.093579 2.450550 4.135191 4.018260 0.000000 8.915368 6.492718 6.533504 3.424981 2.125728 2.161535 3.855889 1.100921 3.406894 4.628426 5.160584 2.670452 5.570495 2.602540 4.050649 3.930734 5.006481 4.997672 7.424325 6.404940 8.542386 7.542727 9.601702 8.725715 9.685831 2.468111 2.491703 4.901746 4.078674 1.789391 0.000000 10.423712 6.969259 7.503351 3.428062 2.111281 3.851029 2.153619 3.401041 1.104050 4.609689 5.887620 2.660618 6.057289 4.021449 2.628760 4.976622 3.948220 4.985209 8.266526 6.395606 9.659195 7.948048 10.622453 9.093803 10.369396 4.050003 4.903002 2.504570 2.425084 3.808437 4.215572 0.000000 9.146787 6.304057 6.225752 2.805089 2.151385 3.381895 2.177292 2.825197 1.115955 4.132358 5.055949 2.955868 4.844961 4.296838 3.105759 5.355980 4.472131 5.467321 6.811203 6.909705 8.208966 6.361766 9.073080 7.441332 8.734225 4.058028 4.203104 2.445246 3.091518 2.698632 3.831093 1.797196 0.000000 6.712287 2.580487 4.061409 2.114712 4.826067 3.405208 2.564343 4.590676 4.008280 1.106025 2.149266 6.222682 2.782346 7.222069 6.900989 8.570276 8.308414 9.088853 5.135666 10.599534 6.345774 5.412451 7.536569 6.769886 7.722314 3.700028 3.747412 2.285320 2.917792 4.806171 5.497188 4.631556 4.227112 0.000000 6.887352 2.582742 4.535213 2.175066 4.629277 2.695021 2.901457 4.167458 4.312856 1.116439 2.161298 6.017238 3.493579 6.726460 6.978570 8.111858 8.324092 8.860867 5.839600 10.362881 6.904368 6.401267 8.226263 7.811320 8.627605 2.550866 2.920438 3.240408 2.776823 4.679430 4.800494 4.985432 4.847098 1.785137 0.000000 4.761851 2.116562 2.600166 2.828187 5.297164 2.915226 4.262218 4.212081 5.262516 2.198207 1.111112 6.626421 2.153808 7.157090 7.708542 8.546347 9.016542 9.424350 3.940450 10.912298 4.843770 4.775840 6.192113 6.140966 6.748941 3.402829 2.216052 4.660415 4.645212 4.241695 4.699237 6.244361 5.401646 3.087787 2.522766 0.000000 4.901475 2.735933 2.124283 3.328031 5.938554 4.462524 4.234859 5.354701 5.180747 2.792864 2.187610 7.249818 1.108332 8.236990 7.861057 9.550693 9.239156 10.038631 2.755794 11.525408 4.059970 2.882621 5.100255 4.219766 5.166605 5.231847 4.336253 3.906015 5.033410 5.019048 6.267328 6.013907 4.845960 2.571529 3.794523 3.087701 0.000000 5.016888 3.429369 2.141528 2.726931 4.904175 3.399567 3.934444 4.034316 4.520108 2.853580 2.188339 6.127867 1.105321 6.948696 6.883919 8.242713 8.197817 8.837701 2.818702 10.302330 4.161177 2.911163 5.206988 4.271371 5.252888 4.383591 3.084869 4.036837 4.824706 3.508564 4.842807 5.537410 4.137143 3.233444 3.859928 2.486860 1.814867 0.000000 10.926307 8.349925 8.537015 5.072092 2.720622 3.935215 5.017925 2.770345 4.183781 6.325801 7.069416 2.193540 7.513541 1.094832 3.437666 2.157315 3.898965 3.447701 9.400454 4.718590 10.536245 9.421755 11.557505 10.553138 11.566666 3.864765 4.441883 6.059071 4.996196 3.419573 2.018241 4.566951 4.740052 7.092416 6.361868 6.651978 8.121786 6.765977 0.000000 11.629408 8.698766 8.745708 5.015026 2.750741 5.116978 4.051723 4.061064 2.564016 6.384938 7.460860 2.194456 7.388027 3.439732 1.093852 3.899290 2.159566 3.444668 9.314790 4.723480 10.695264 8.795869 11.507977 9.766306 11.085057 5.451599 6.044772 4.420612 4.431425 4.183711 4.614576 2.102328 2.574535 6.508574 6.850210 7.676290 7.417260 6.630775 4.364293 0.000000 3.665541 0.993158 2.303278 4.484748 7.313548 5.085618 5.667482 6.431377 6.920282 3.258710 2.001782 8.706954 2.568680 9.398190 9.639653 10.795935 11.012012 11.573186 3.500422 13.082319 4.056311 4.602047 5.412682 5.834254 6.179286 5.454399 4.578939 5.637211 6.018700 6.398312 7.039570 7.781041 6.961592 3.463287 3.519300 2.400361 2.915825 3.585242 8.966202 9.416198 0.000000 13.202780 10.775236 10.815979 7.353112 4.637889 6.345026 7.065071 5.042935 5.931322 8.681478 9.467419 3.452796 9.785247 2.161235 3.903926 1.097718 3.416642 2.179396 11.559766 2.766372 12.701029 11.424234 13.616209 12.435005 13.493073 6.282189 6.864962 8.005531 7.032236 5.454958 4.385350 5.996768 6.351520 9.359484 8.747077 9.076260 10.333413 8.948122 2.460881 4.996983 11.390548 0.000000 13.807889 11.048043 10.999070 7.315714 4.654689 7.135033 6.412460 5.855462 4.929741 8.722620 9.767287 3.453050 9.704891 3.902128 2.166072 3.417242 1.097345 2.173343 11.515882 2.773118 12.859004 10.947148 13.605982 11.814154 13.120781 7.350891 7.995855 6.851500 6.627997 5.980629 6.035603 4.417731 4.971733 8.924730 9.097601 9.854265 9.806756 8.866780 4.996277 2.461531 11.751823 4.333127 0.000000 15.064272 12.816584 12.566060 9.188500 6.333869 8.461729 8.691538 7.006880 7.282691 10.628339 11.444202 4.930981 11.486648 4.219237 4.530658 2.879683 3.312285 2.184125 13.100917 1.106693 14.292039 12.689507 15.031897 13.517036 14.666951 8.587454 9.051668 9.431289 8.821930 7.132207 6.614258 7.123097 7.416274 11.140219 10.874537 11.192406 11.886639 10.546070 4.956526 5.411306 13.421953 2.810963 3.562447 0.000000 15.572110 12.853085 12.981630 9.208921 6.312107 8.501106 8.528692 7.193571 7.218621 10.576539 11.570955 4.924572 11.802849 4.231448 4.512039 2.905177 3.286970 2.183605 13.660032 1.107094 14.901464 13.332038 15.754533 14.279719 15.462742 8.416170 9.219368 9.271702 8.445533 7.567070 6.816887 6.867477 7.580272 11.044200 10.677193 11.368326 12.157077 10.963035 4.965642 5.394937 13.553982 2.855515 3.527006 1.779632 0.000000 15.497285 12.918141 12.821344 9.188949 6.328907 8.702882 8.432228 7.315999 6.980787 10.617578 11.595021 4.928405 11.614595 4.649540 4.084356 3.477442 2.673541 2.179066 13.355916 1.104020 14.633944 12.850976 15.375707 13.688928 14.931487 8.808667 9.455338 9.024751 8.532878 7.486458 7.154290 6.572140 7.113426 10.968046 10.886486 11.508157 11.858152 10.722362 5.600091 4.738285 13.596459 3.835632 2.420752 1.784003 1.783293 0.000000 4.981203 4.878075 2.761288 4.814454 6.712203 5.678186 5.679785 6.052237 6.073542 4.853045 4.122759 7.775732 2.592730 8.720054 8.225772 9.887562 9.468618 10.264051 2.181032 11.649620 3.434854 1.093740 3.925103 2.175219 3.441445 6.688582 5.424696 5.418745 6.690587 5.296606 6.899727 6.951753 5.350288 4.799974 5.920870 4.601901 2.409588 2.366809 8.707045 7.772277 4.735048 10.660510 9.945873 11.842140 12.443754 11.912762 0.000000 2.906689 6.893173 4.561559 8.818642 11.026494 9.298997 10.049051 9.956951 10.689103 8.326854 6.915195 12.132457 5.889553 12.767624 12.845640 13.966061 14.048168 14.604646 3.447784 15.962303 2.163886 3.925210 1.093942 3.442240 2.189384 10.148506 8.554155 9.916042 10.862508 9.257170 10.487403 11.670958 10.135090 8.459274 9.059017 6.961994 6.087616 6.207358 12.451223 12.567780 6.045620 14.518240 14.649532 15.978100 16.722113 16.377039 5.018944 0.000000 5.721308 7.071283 4.651167 7.276781 8.900441 8.063481 8.067148 8.256006 8.279089 7.335247 6.500451 9.797767 4.976171 10.705624 10.091400 11.743759 11.203000 12.008746 3.440653 13.280503 3.900667 2.169976 3.438505 1.095154 2.177605 9.110831 7.740750 7.739387 9.114580 7.356441 9.030501 9.094393 7.406618 7.224062 8.390703 6.890821 4.747768 4.777775 10.754687 9.597400 6.717491 12.496383 11.560465 13.357853 14.175374 13.455884 2.493022 4.352918 0.000000 4.968648 7.884336 5.329118 8.974466 10.852993 9.614938 9.987974 9.985076 10.369164 8.775734 7.611955 11.818011 6.240952 12.586376 12.279787 13.670365 13.402945 14.088433 3.938756 15.369264 3.426641 3.447393 2.176902 2.182602 1.094264 10.606585 9.060159 9.730670 10.957290 9.119755 10.631988 11.267856 9.599241 8.761203 9.709478 7.836319 6.194047 6.283076 12.474352 11.880565 7.242949 14.319919 13.847650 15.369943 16.238285 15.636257 4.347310 2.520924 2.518232 0.000000 0.4083694 0.0598683 0.0562662 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 15824 LenP2D= 47847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 276 276 276 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1495.20574900958 -1495.31107831000 -0.105329300413 -1495.56948998564 -0.258411675641 -1495.58552600715 -0.016036021519 -1495.62399356981 -0.038467562651 -1495.62552115952 -0.001527589719 -1495.62557150477 -0.000050345250 -1495.62559124373 -0.000019738953 -1495.62571540183 -0.000124158107 -1495.62572199925 -0.000006597415 -1495.62572066511 0.000001334142 -1495.62572245132 -0.000001786216 -1495.62572246836 -0.000000017032 -1495.62572246947 -0.000000001110 -1495.62572246959 -0.000000000128 -1495.62572246966 -0.000000000062 -1495.62572247 16 1.489901276018e+03 -7.897642703414e+03 2.715665278698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30158001e-01 5.23387125e-01 -7.60120849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010229018 -0.017847547 0.043657378 -0.014051802 -0.017115405 0.001378929 0.002965770 -0.008117798 0.002567562 0.008156336 -0.017557327 0.002212020 -0.007651030 0.013478463 -0.009985193 -0.005691879 0.010610589 -0.003073517 -0.003188789 0.010248032 -0.003773456 0.002423588 -0.009925523 0.007901026 0.006234666 -0.009386256 0.004792115 -0.000007725 0.011281682 -0.001772002 0.007839861 -0.006330640 -0.010034322 -0.008762639 -0.015042612 0.005718174 0.009023163 0.003511458 0.012836272 -0.002433786 -0.000397191 0.003145739 -0.006082235 -0.002785201 -0.005390268 0.000732805 0.001039519 0.004299934 0.001568676 0.001977481 -0.002439806 0.005662124 0.004732388 -0.002572981 -0.006592128 0.001593239 0.007590255 0.009739140 0.005314379 -0.000371540 0.005346713 0.015694604 -0.032498265 0.002796545 -0.001448241 -0.002616183 -0.006415927 0.004817357 0.002816932 0.002078679 0.004872311 -0.010907705 -0.005442524 0.008061140 -0.003706473 0.001671926 -0.002980598 -0.001676033 0.002424057 -0.000683430 -0.002444057 0.000263331 0.001224374 0.002502973 0.001266886 -0.000653487 0.002905400 -0.000350734 -0.000154132 -0.002742283 -0.001414593 -0.001607162 -0.004170903 -0.002145719 0.001777700 0.003080332 -0.002192041 0.001586219 0.000845595 0.000397420 0.005509491 0.002229984 0.002147625 0.001254887 0.002177561 0.004046312 0.004861721 -0.006328198 0.001656700 -0.004892096 -0.003164657 0.002500750 -0.002603263 -0.000799931 -0.001536219 -0.003412968 0.002651320 -0.003683957 -0.001329869 -0.003837585 -0.004737435 0.002600050 0.002526545 0.003661439 0.000243857 0.004137052 0.002234650 0.002965031 -0.003784343 0.001190562 0.003134603 0.003904350 0.004609888 -0.002125108 0.001561595 -0.000445529 0.001434088 -0.004278340 0.003961575 -0.002754026 -0.002372051 -0.001637750 0.000454004 0.001807390 0.000606741 0.001297069 -0.002982720 -0.002514468 0.003574145 -0.001523619 0.043657378 0.007211285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1495.64265857223 -1495.64276123257 -0.000102660345 -1495.64275784786 0.000003384710 -1495.64299887172 -0.000241023863 -1495.64300372488 -0.000004853161 -1495.64300305154 0.000000673342 -1495.64300392710 -0.000000875564 -1495.64300394637 -0.000000019266 -1495.64300394704 -0.000000000665 -1495.64300394713 -0.000000000096 -1495.64300394718 -0.000000000052 -1495.64300395 11 1.489116338884e+03 -7.826605128443e+03 2.680379345758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704086 -18.808090 -18.757448 -14.011489 -14.003232 -9.985257 -9.968606 -9.960765 -9.959774 -9.937064 -9.932290 -9.931262 -9.929043 -9.928743 -9.928171 -9.924694 -9.922279 -9.921226 -9.917012 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0.142293 0.148869 0.153372 0.157388 0.160600 0.169118 0.169208 0.171839 0.176304 0.177573 0.182521 0.184484 0.188481 0.193967 0.196657 0.201552 0.205702 0.211827 0.216653 0.230013 0.230995 0.236737 0.238234 0.246082 0.254679 0.255489 0.263015 0.264629 0.273687 0.274454 0.283171 0.290591 0.296949 0.300498 0.307439 0.316873 0.321197 0.325263 0.327245 0.337363 0.339872 0.346319 0.346782 0.348500 0.352550 0.353240 0.356669 0.362987 0.370585 0.371574 0.377722 0.380870 0.383530 0.388604 0.391338 0.398430 0.402833 0.404964 0.406833 0.409984 0.417817 0.420420 0.424547 0.432052 0.439234 0.441721 0.443718 0.454471 0.454713 0.461185 0.465172 0.485192 0.489925 0.500335 0.506826 0.509991 0.513696 0.523092 0.532136 0.536993 0.554264 0.588833 0.595789 0.603880 0.606296 0.619219 0.624259 0.631609 0.642743 0.663487 0.665639 0.672960 0.681815 0.686341 0.719939 0.728126 0.735845 0.748851 0.755027 0.789541 0.798645 0.802066 0.830160 0.834150 0.859317 0.867179 0.873056 0.893312 0.899337 0.900730 0.907607 0.919111 0.932112 0.937930 0.945998 0.961404 0.969245 0.975595 0.983403 0.992158 0.999250 1.007582 1.021285 1.031326 1.034445 1.040166 1.046750 1.060652 1.065848 1.077331 1.086198 1.101972 1.104221 1.116757 1.123578 1.142076 1.153003 1.155230 1.168609 1.186769 1.195154 1.219828 1.250570 1.269899 1.270224 1.280512 1.292513 1.307153 1.315223 1.364095 1.396380 1.458774 1.475433 1.513094 1.567978 1.583310 1.713512 1.784801 5.877527 5.911680 5.912350 8.825266 22.250812 22.317207 22.476513 22.513166 22.520429 22.557484 22.558818 22.575389 22.585256 22.588634 22.622264 22.629387 22.630703 22.647351 22.655170 22.668359 22.673388 22.722118 22.759524 22.795377 31.531156 31.573158 41.516608 41.551152 217.727576 137.016926 29.115946 29.118454 22.047361 22.049319 15.956347 15.955470 15.957626 15.958691 15.957015 15.957408 15.957441 15.957258 15.957224 15.957055 15.955108 15.954971 15.955881 15.956124 15.956452 15.954880 15.955039 15.954772 15.954701 15.956340 21.398380 20.479122 20.497729 20.498107 2.506534 2.523840 1.696696 1.829659 1.954320 2.234611 1.521880 1.684988 1.453903 1.609891 1.742936 1.886617 1.587973 1.663982 1.605816 1.455136 1.604083 1.531470 1.704112 1.494607 1.535325 1.449353 1.307452 1.433474 1.171735 1.371893 1.436570 1.401231 1.275651 1.312564 1.132363 1.178258 1.404664 1.433391 1.228338 1.422199 1.511164 1.455107 1.294103 1.395644 1.196162 0.934098 1.140705 1.304811 1.419577 1.542065 1.362603 1.406961 1.247451 1.151107 1.459536 1.390369 1.306794 1.467289 1.998912 1.878109 1.512013 1.469959 1.976619 2.427814 1.308125 1.498974 2.213081 1.128125 1.791001 1.678585 1.556645 1.473153 1.627721 1.344079 2.636319 1.524244 2.102399 1.716351 1.438265 1.443493 1.399318 1.683126 1.379772 1.273627 1.251529 1.403003 1.393043 1.403340 1.257494 1.374353 1.295540 1.225497 1.248153 1.386981 1.336345 1.299443 1.243141 1.304174 1.517102 1.351102 1.264832 1.729332 1.400009 1.301919 1.693286 1.409172 1.491092 1.451754 0.945210 1.426385 1.050098 1.493328 1.284576 1.386736 1.518348 1.776568 1.406100 1.520163 1.426167 1.404208 1.344038 1.402170 1.459117 1.586100 1.511782 1.625357 1.727384 1.552478 1.607194 1.649688 1.800270 1.353414 1.699949 1.495917 1.379076 1.672984 1.695325 1.682366 1.651295 1.672634 1.775759 1.479667 1.817003 1.848057 1.803932 1.873446 1.923657 1.894699 1.823391 1.779787 1.658177 2.135104 1.832616 1.889690 2.134887 2.170267 2.216986 1.992675 1.863174 1.739220 1.962282 2.026551 2.033540 1.915821 1.944477 1.852130 2.090233 2.087613 2.441909 2.076626 2.041845 1.842548 2.037243 2.180282 2.550133 1.991745 2.024520 2.248462 2.317122 2.877546 2.209598 2.141056 2.559473 2.375778 3.092656 2.424007 1.889247 2.551102 2.853156 2.869457 2.606047 2.610819 2.689275 2.319990 2.335874 2.264534 2.400764 2.525607 2.799502 2.765659 2.816778 2.688993 2.684505 2.913907 2.725955 3.097611 2.991839 2.954893 2.725388 2.890993 2.942013 2.957666 2.985052 2.888426 2.992789 2.860007 3.008530 2.850924 2.991406 2.908405 2.964151 2.853657 2.981868 2.769213 2.637949 2.643329 2.721048 2.812926 2.679765 2.799544 2.723637 2.736572 2.815410 2.734535 2.660727 2.757627 2.758853 2.673969 3.061274 2.968994 2.910817 2.575828 2.821205 2.902105 2.784606 2.734994 3.014554 3.055838 2.990176 3.144777 3.909330 4.079425 4.791786 5.410188 16.518194 16.561683 16.534280 34.864735 57.408389 57.409971 57.408911 57.405756 57.406499 57.412915 57.406839 57.408510 57.407994 57.399978 57.386511 57.393353 57.393166 57.383321 57.396696 57.384703 57.388911 57.397536 57.382239 57.381982 80.072973 80.070171 105.848671 105.841952 561.941273 1.489116338884D+03 PT4665.200S 2018-02-27T11:39:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.013538 -0.445380 -0.271297 -0.117534 -0.177280 -0.357700 -0.379972 -0.412104 -0.414528 -0.382178 -0.125697 0.443349 -0.335498 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|50 H 1S|2S 0.74383 1.22402 0.97466 1.01019 1.08928 0.92554 1.80113 1.79676 1.78953 0.22751 0.22803 0.22859 0.90224 0.84431 0.75238 0.92370 0.85943 0.72258 1.13235 0.85947 0.94378 0.92362 0.99387 1.11450 1.32996 0.23329 0.40970 0.51650 1.13230 0.85939 0.94070 0.90533 1.07092 1.15698 1.21068 0.25443 0.35413 0.40517 1.15941 0.83087 0.82976 0.76570 0.93986 1.12351 0.94354 0.11653 0.31574 0.08129 1.15917 0.83107 0.81209 0.74739 0.94283 1.16107 0.96766 0.08671 0.36577 0.10040 1.17432 0.81415 0.73141 0.62847 0.89697 0.91100 0.82805 0.11950 0.15007 0.10475 1.17433 0.81413 0.73071 0.63874 0.85709 0.89409 0.88127 0.09199 0.14932 0.13859 1.17430 0.81416 0.73126 0.64156 0.85844 0.90368 0.87807 0.08768 0.15671 0.14350 1.17429 0.81418 0.72988 0.64648 0.90744 0.90761 0.82875 0.11738 0.16165 0.11584 1.17433 0.81413 0.73338 0.62870 0.82538 0.86333 0.94772 0.05737 0.13079 0.20726 1.17443 0.81399 0.74134 0.56739 0.81300 0.79997 0.93465 0.04711 0.04749 0.17985 1.17441 0.81409 0.76510 0.31867 0.82812 0.79554 0.94430 -0.04746 0.14001 -0.19804 1.17442 0.81408 0.74961 0.61997 0.75513 0.92809 0.90241 0.07507 0.15668 0.13198 1.17433 0.81410 0.74702 0.53046 0.89482 0.82043 0.91433 0.12651 0.23482 0.12422 1.17432 0.81410 0.74586 0.53680 0.90339 0.81582 0.91402 0.07007 0.25653 0.13983 1.17440 0.81404 0.75043 0.55572 0.89278 0.78918 0.92747 0.10835 0.22751 0.12768 1.17441 0.81401 0.75076 0.55883 0.89182 0.78788 0.92704 0.15532 0.24121 0.13884 1.17439 0.81410 0.75408 0.38443 0.87389 0.79845 0.91029 -0.06272 0.15607 -0.25135 1.17442 0.81401 0.77564 0.24230 0.86040 0.80309 0.88076 -0.14647 0.08357 0.00531 1.17420 0.81433 0.72323 0.72838 0.88220 0.91384 0.93156 0.16594 0.21812 0.26069 1.17443 0.81394 0.73854 0.72248 0.90123 0.86042 0.78970 0.09572 0.13667 0.08389 1.17432 0.81417 0.74951 0.51882 0.91573 0.86088 0.85946 0.18273 0.11349 0.14155 1.17440 0.81410 0.75588 0.51402 0.90796 0.83961 0.86491 0.15918 0.07385 0.10510 1.17441 0.81414 0.75450 0.53202 0.88209 0.84967 0.87243 0.03094 0.14101 0.17712 1.17439 0.81420 0.75343 0.52690 0.89260 0.86539 0.85434 0.07964 0.18577 0.09468 0.50917 0.29351 0.51695 0.27658 0.51570 0.27199 0.50960 0.29865 0.51068 0.27879 0.51707 0.27429 0.51471 0.26677 0.51065 0.28642 0.51304 0.26466 0.51037 0.26593 0.51679 0.26820 0.51136 0.26750 0.51030 0.25098 0.51813 0.26631 0.51915 0.24874 0.47863 0.15540 0.51672 0.26038 0.51739 0.25971 0.50876 0.26593 0.50842 0.26473 0.51166 0.26702 0.51527 0.22835 0.51132 0.23286 0.51514 0.25454 0.51466 0.25041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.043709 -0.457049 -0.290027 -0.106223 -0.174162 -0.358692 -0.370252 -0.389366 -0.403501 -0.382384 -0.119213 0.465271 -0.307448 -0.381032 -0.370744 -0.367558 -0.440115 0.448389 0.506983 -0.812482 -0.317024 -0.330672 -0.209000 -0.228327 -0.241342 0.197319 0.206462 0.212301 0.191750 0.210525 0.208642 0.218521 0.202925 0.222302 0.223701 0.215004 0.221147 0.238718 0.215561 0.232107 0.365972 0.222897 0.222902 0.225313 0.226846 0.221323 0.256381 0.255815 0.230315 0.234930 0.00000 3.85324827e-01 7.23646852e-01 -7.59428366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9794 1.8393 -1.9303 2.8405 -164.0132 -161.0133 -147.5594 -11.0837 8.8358 -1.2560 -6.4846 -3.4847 9.9692 -11.0837 8.8358 -1.2560 159.6917 57.6403 -33.2043 36.0933 126.7223 -44.3657 81.6918 9.8895 -29.0223 20.3518 -20580.5807 -2537.7038 -1209.7576 -122.3664 507.1539 -92.6278 184.8335 332.1302 176.1642 -3835.9755 -3688.7839 -573.5494 -30.2153 185.5538 38.4378 0 -1495.6430039 8.023E-9 9.337E-5 -4.8211229,-2.5907604,7.4118833,-8.2404761,6.5692047,-0.9337828 C01 [X(C20H25Cl1N2O2)] 0.3853248 0.7236469 -0.7594284 @ 0.000122765 0.000169262 -0.000271804 0.000003657 -0.000164626 -0.000071296 0.000172460 -0.000240245 0.000217490 -0.000063092 0.000037322 0.000001874 0.000048643 -0.000034524 -0.000027244 -0.000032700 0.000192005 0.000198659 0.000053720 -0.000041588 -0.000202263 0.000065693 -0.000080601 0.000044282 0.000150925 0.000000698 0.000031086 -0.000077276 -0.000019287 -0.000041111 -0.000042431 0.000120486 -0.000024691 -0.000113066 0.000002959 0.000014494 0.000115164 -0.000131715 0.000033649 0.000026784 0.000028102 -0.000019716 -0.000068175 -0.000062429 -0.000005600 -0.000018837 0.000011504 -0.000020133 -0.000058771 -0.000031268 0.000025852 0.000025244 0.000012121 0.000012243 -0.000131167 0.000326038 -0.000295876 0.000066649 0.000036539 -0.000016196 -0.000229329 -0.000294900 0.000446561 -0.000054365 -0.000012755 0.000097490 0.000191525 0.000050635 -0.000187716 0.000080325 0.000040539 -0.000081930 -0.000106691 -0.000020104 0.000065324 0.000018468 -0.000045879 -0.000054822 0.000008111 0.000004526 -0.000035356 0.000024852 0.000032354 0.000021221 0.000007691 -0.000011035 0.000036974 -0.000029069 0.000007366 -0.000010722 -0.000097494 -0.000030168 -0.000050362 0.000036588 0.000063803 0.000034715 -0.000072536 0.000051382 -0.000007651 0.000003944 0.000034626 -0.000062808 0.000012014 0.000044766 0.000035905 0.000052418 0.000042828 0.000021547 -0.000037470 -0.000003602 -0.000035052 0.000044389 -0.000013249 0.000025813 0.000057253 -0.000025784 0.000025087 -0.000069756 -0.000065674 -0.000032334 -0.000027392 0.000063169 0.000039173 0.000010551 -0.000012782 0.000025049 0.000011144 0.000020916 -0.000023390 -0.000004720 0.000013533 0.000019566 -0.000002325 -0.000007804 0.000018376 -0.000024682 -0.000010549 -0.000018655 0.000014584 -0.000023890 0.000000219 -0.000048080 -0.000000250 0.000035136 0.000019010 -0.000021839 0.000012709 -0.000035148 -0.000000933 0.000056236 335.67919999999975 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000269703 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.67919999999975 0 1 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15032.inp" -scrdir="/scratch/" chk=000269703-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269703 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 35 16 16 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000102 0.084613 0.024491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.4664385171 308 712 308 96 96 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 50 50 50 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 0 335.67919999999975 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611886 0.000000 2.957085 2.768477 0.000000 7.168881 3.742821 4.364642 0.000000 9.630917 6.602716 6.878005 2.903649 0.000000 7.499293 4.431081 4.943732 1.485806 2.490087 0.000000 8.525861 4.828650 5.659022 1.484040 2.482436 2.418568 0.000000 8.468460 5.839662 5.879880 2.479977 1.481175 1.536589 2.875717 0.000000 9.418853 6.162937 6.518681 2.494172 1.474700 2.891676 1.539167 2.460483 0.000000 6.407918 2.393003 3.779485 1.483791 4.319228 2.477820 2.462317 3.823639 3.824895 0.000000 4.882038 1.467086 2.377106 2.516507 5.316915 3.159400 3.813666 4.469150 4.974072 1.538332 0.000000 10.866955 8.015559 8.152071 4.319754 1.422283 3.793349 3.788074 2.507741 2.498952 5.741433 6.708128 0.000000 4.421240 2.466133 1.479597 3.002258 5.595523 3.831929 4.213573 4.770707 5.104282 2.547294 1.533176 6.908797 0.000000 11.405821 8.748288 8.867851 5.225028 2.478450 4.334599 4.920383 3.012084 3.815532 6.585543 7.436431 1.428492 7.746699 0.000000 11.795888 8.932384 8.987712 5.190299 2.491439 4.972667 4.384818 3.743466 2.900876 6.611121 7.645985 1.425566 7.683900 2.435250 0.000000 12.712162 10.150986 10.194082 6.594981 3.767668 5.739815 6.190035 4.385622 4.964280 7.972315 8.830603 2.468820 9.083996 1.406332 2.806334 0.000000 13.070207 10.314875 10.306846 6.573306 3.780308 6.237262 5.780435 4.919101 4.311077 7.998371 9.013136 2.470078 9.039363 2.804914 1.412774 2.416499 0.000000 13.527781 10.901358 10.889101 7.213454 4.316569 6.597698 6.591179 5.217305 5.203809 8.634275 9.576728 2.894979 9.702805 2.471083 2.472043 1.420670 1.414398 0.000000 2.800435 4.052264 1.393147 5.402429 7.714413 6.029391 6.602292 6.751775 7.293706 4.988867 3.702564 8.901379 2.474391 9.653877 9.618370 10.916520 10.895608 11.524672 0.000000 14.960214 12.417111 12.355933 8.732489 5.835535 8.093682 8.088453 6.701039 6.688659 10.152507 11.087631 4.414138 11.191276 3.863095 3.870307 2.561842 2.564423 1.519191 12.950516 0.000000 1.820690 4.832253 2.397927 6.692534 9.017258 7.204640 7.948739 7.964627 8.671132 6.167618 4.755005 10.193366 3.757255 10.862057 10.960062 12.118680 12.216406 12.785284 1.419615 14.195049 0.000000 4.115560 4.964103 2.488099 5.546411 7.577906 6.304465 6.551581 6.778321 7.031499 5.404721 4.404302 8.663753 2.916952 9.523085 9.196693 10.708169 10.432129 11.161486 1.418013 12.544811 2.438795 0.000000 2.791766 6.179005 3.702149 7.853206 10.034561 8.394500 9.044693 9.017108 9.652556 7.428322 6.075814 11.138696 4.936200 11.825704 11.813069 13.024150 13.023999 13.620860 2.464121 14.986338 1.403971 2.831391 0.000000 4.626178 6.284358 3.758348 6.903034 8.764246 7.637500 7.845398 7.989346 8.210660 6.809414 5.806415 9.758539 4.328721 10.609997 10.197435 11.723840 11.366362 12.109545 2.453583 13.433503 2.805529 1.412899 2.443920 0.000000 4.112538 6.807636 4.235191 7.946252 9.922400 8.586914 9.000871 9.029534 9.448910 7.707673 6.521998 10.941969 5.168139 11.711107 11.464863 12.841895 12.631226 13.307062 2.844498 14.629236 2.436155 2.453757 1.415803 1.411497 0.000000 8.141840 4.711309 5.720244 2.156963 2.789034 1.119241 2.699410 2.179787 3.302401 2.792611 3.675275 3.987938 4.645286 4.371340 5.220908 5.753183 6.420580 6.683423 6.908542 8.150078 8.030401 7.287854 9.281085 8.649254 9.559174 0.000000 6.663209 4.092139 4.332260 2.126805 3.431684 1.104705 3.382855 2.161470 3.891209 2.694635 2.804761 4.631410 3.486575 4.991769 5.857206 6.371277 7.070959 7.328358 5.441143 8.792922 6.496210 5.886233 7.710713 7.206166 8.023990 1.798888 0.000000 8.541744 4.803866 5.648071 2.118049 3.425870 3.379178 1.105725 3.872382 2.166156 2.660182 3.969488 4.629503 4.175248 5.869373 4.976747 7.075503 6.364303 7.325290 6.489795 8.792085 7.857429 6.330826 8.893144 7.577445 8.771567 3.710263 4.221427 0.000000 9.126650 5.099984 6.369147 2.157919 2.783691 2.703005 1.119211 3.296347 2.173334 2.780157 4.269774 3.983944 4.975960 4.971902 4.645814 6.217575 5.963275 6.677478 7.430575 8.145287 8.726155 7.510211 9.892515 8.839848 9.945234 2.498941 3.715999 1.800156 0.000000 8.036998 5.928496 5.453618 2.757471 2.140776 2.168189 3.325201 1.115078 2.790429 4.101395 4.477605 2.962696 4.424072 3.531527 3.975746 4.778720 5.121954 5.491627 6.139754 6.935485 7.355561 6.026172 8.300459 7.148374 8.209820 3.093579 2.450550 4.135191 4.018259 0.000000 8.915368 6.492717 6.533504 3.424981 2.125729 2.161535 3.855889 1.100921 3.406894 4.628426 5.160584 2.670452 5.570495 2.602540 4.050649 3.930735 5.006480 4.997672 7.424325 6.404940 8.542386 7.542726 9.601702 8.725715 9.685830 2.468110 2.491703 4.901746 4.078674 1.789391 0.000000 10.423712 6.969258 7.503351 3.428062 2.111280 3.851029 2.153618 3.401041 1.104050 4.609688 5.887620 2.660618 6.057289 4.021449 2.628760 4.976622 3.948220 4.985209 8.266526 6.395606 9.659195 7.948047 10.622453 9.093803 10.369395 4.050003 4.903002 2.504570 2.425084 3.808436 4.215572 0.000000 9.146788 6.304058 6.225753 2.805090 2.151385 3.381896 2.177292 2.825197 1.115956 4.132359 5.055950 2.955868 4.844961 4.296838 3.105759 5.355980 4.472130 5.467320 6.811204 6.909704 8.208966 6.361766 9.073081 7.441332 8.734225 4.058029 4.203104 2.445246 3.091518 2.698632 3.831093 1.797196 0.000000 6.712287 2.580487 4.061408 2.114712 4.826067 3.405208 2.564344 4.590676 4.008281 1.106025 2.149265 6.222682 2.782345 7.222069 6.900989 8.570276 8.308414 9.088853 5.135666 10.599533 6.345773 5.412450 7.536568 6.769886 7.722313 3.700028 3.747411 2.285320 2.917792 4.806171 5.497187 4.631556 4.227113 0.000000 6.887352 2.582742 4.535213 2.175066 4.629277 2.695020 2.901457 4.167457 4.312856 1.116439 2.161298 6.017238 3.493579 6.726460 6.978570 8.111857 8.324092 8.860866 5.839600 10.362881 6.904368 6.401266 8.226262 7.811320 8.627604 2.550866 2.920438 3.240408 2.776823 4.679429 4.800493 4.985432 4.847099 1.785137 0.000000 4.761852 2.116562 2.600167 2.828187 5.297164 2.915225 4.262218 4.212081 5.262516 2.198207 1.111112 6.626420 2.153808 7.157090 7.708542 8.546347 9.016541 9.424349 3.940451 10.912297 4.843771 4.775840 6.192114 6.140966 6.748941 3.402828 2.216052 4.660415 4.645212 4.241695 4.699236 6.244361 5.401646 3.087786 2.522766 0.000000 4.901476 2.735934 2.124284 3.328031 5.938554 4.462525 4.234859 5.354701 5.180747 2.792864 2.187611 7.249817 1.108332 8.236990 7.861057 9.550694 9.239155 10.038631 2.755794 11.525408 4.059970 2.882621 5.100254 4.219765 5.166605 5.231848 4.336253 3.906016 5.033410 5.019048 6.267328 6.013907 4.845961 2.571529 3.794524 3.087702 0.000000 5.016888 3.429370 2.141528 2.726930 4.904175 3.399567 3.934443 4.034316 4.520108 2.853580 2.188339 6.127867 1.105321 6.948697 6.883919 8.242713 8.197817 8.837700 2.818701 10.302330 4.161177 2.911163 5.206988 4.271371 5.252887 4.383590 3.084868 4.036837 4.824706 3.508564 4.842807 5.537410 4.137144 3.233444 3.859928 2.486860 1.814868 0.000000 10.926307 8.349925 8.537015 5.072092 2.720623 3.935215 5.017926 2.770345 4.183781 6.325802 7.069416 2.193540 7.513541 1.094832 3.437666 2.157315 3.898964 3.447700 9.400455 4.718589 10.536245 9.421754 11.557505 10.553139 11.566666 3.864765 4.441884 6.059071 4.996196 3.419573 2.018242 4.566951 4.740052 7.092416 6.361868 6.651977 8.121786 6.765977 0.000000 11.629408 8.698765 8.745708 5.015026 2.750741 5.116978 4.051722 4.061065 2.564016 6.384938 7.460860 2.194456 7.388027 3.439732 1.093853 3.899291 2.159566 3.444669 9.314789 4.723480 10.695265 8.795868 11.507977 9.766306 11.085056 5.451599 6.044772 4.420612 4.431425 4.183711 4.614576 2.102328 2.574534 6.508574 6.850210 7.676290 7.417260 6.630775 4.364293 0.000000 3.665542 0.993158 2.303279 4.484748 7.313548 5.085618 5.667482 6.431377 6.920282 3.258710 2.001782 8.706953 2.568680 9.398190 9.639653 10.795935 11.012012 11.573185 3.500422 13.082318 4.056312 4.602047 5.412682 5.834254 6.179286 5.454399 4.578939 5.637211 6.018699 6.398312 7.039570 7.781041 6.961592 3.463286 3.519299 2.400362 2.915826 3.585242 8.966202 9.416198 0.000000 13.202780 10.775236 10.815979 7.353112 4.637889 6.345026 7.065071 5.042935 5.931321 8.681478 9.467419 3.452796 9.785247 2.161235 3.903926 1.097717 3.416642 2.179396 11.559765 2.766372 12.701029 11.424233 13.616209 12.435005 13.493072 6.282188 6.864961 8.005531 7.032236 5.454958 4.385350 5.996767 6.351519 9.359483 8.747076 9.076260 10.333413 8.948121 2.460880 4.996984 11.390548 0.000000 13.807890 11.048043 10.999070 7.315714 4.654689 7.135034 6.412460 5.855463 4.929741 8.722620 9.767288 3.453051 9.704892 3.902128 2.166072 3.417242 1.097346 2.173343 11.515882 2.773119 12.859004 10.947148 13.605982 11.814154 13.120781 7.350892 7.995855 6.851500 6.627998 5.980629 6.035603 4.417732 4.971733 8.924731 9.097602 9.854265 9.806756 8.866781 4.996277 2.461532 11.751823 4.333127 0.000000 15.064272 12.816584 12.566060 9.188500 6.333869 8.461729 8.691537 7.006880 7.282690 10.628339 11.444202 4.930980 11.486647 4.219237 4.530658 2.879683 3.312285 2.184125 13.100916 1.106692 14.292039 12.689506 15.031897 13.517036 14.666950 8.587454 9.051668 9.431288 8.821930 7.132207 6.614258 7.123097 7.416273 11.140218 10.874537 11.192405 11.886639 10.546070 4.956526 5.411306 13.421952 2.810963 3.562446 0.000000 15.572110 12.853085 12.981630 9.208921 6.312107 8.501105 8.528692 7.193571 7.218621 10.576539 11.570955 4.924572 11.802848 4.231447 4.512038 2.905176 3.286970 2.183605 13.660031 1.107094 14.901464 13.332037 15.754533 14.279719 15.462741 8.416170 9.219368 9.271701 8.445533 7.567070 6.816887 6.867477 7.580271 11.044200 10.677192 11.368325 12.157077 10.963035 4.965642 5.394937 13.553981 2.855515 3.527006 1.779632 0.000000 15.497285 12.918141 12.821345 9.188950 6.328907 8.702882 8.432228 7.316000 6.980787 10.617578 11.595022 4.928405 11.614595 4.649540 4.084356 3.477442 2.673541 2.179067 13.355916 1.104021 14.633944 12.850976 15.375708 13.688929 14.931487 8.808667 9.455338 9.024751 8.532879 7.486458 7.154291 6.572140 7.113426 10.968046 10.886486 11.508157 11.858152 10.722362 5.600092 4.738285 13.596459 3.835632 2.420752 1.784003 1.783293 0.000000 4.981204 4.878076 2.761288 4.814454 6.712204 5.678186 5.679785 6.052237 6.073542 4.853046 4.122759 7.775731 2.592730 8.720054 8.225772 9.887562 9.468617 10.264051 2.181032 11.649620 3.434854 1.093740 3.925103 2.175219 3.441445 6.688582 5.424695 5.418745 6.690587 5.296606 6.899727 6.951753 5.350289 4.799974 5.920870 4.601902 2.409588 2.366810 8.707045 7.772277 4.735048 10.660509 9.945873 11.842140 12.443754 11.912762 0.000000 2.906689 6.893172 4.561558 8.818641 11.026494 9.298997 10.049050 9.956950 10.689103 8.326854 6.915194 12.132456 5.889553 12.767624 12.845640 13.966061 14.048168 14.604646 3.447783 15.962303 2.163885 3.925210 1.093942 3.442240 2.189384 10.148505 8.554154 9.916042 10.862507 9.257170 10.487402 11.670958 10.135090 8.459273 9.059017 6.961994 6.087616 6.207358 12.451223 12.567780 6.045620 14.518239 14.649532 15.978099 16.722113 16.377039 5.018944 0.000000 5.721308 7.071283 4.651166 7.276780 8.900441 8.063481 8.067148 8.256006 8.279088 7.335247 6.500451 9.797766 4.976171 10.705624 10.091400 11.743760 11.202999 12.008745 3.440653 13.280502 3.900668 2.169976 3.438505 1.095154 2.177605 9.110830 7.740750 7.739386 9.114579 7.356441 9.030501 9.094393 7.406617 7.224062 8.390702 6.890822 4.747767 4.777775 10.754686 9.597399 6.717491 12.496382 11.560464 13.357852 14.175373 13.455884 2.493022 4.352918 0.000000 4.968648 7.884335 5.329117 8.974465 10.852993 9.614938 9.987973 9.985075 10.369163 8.775734 7.611955 11.818011 6.240952 12.586376 12.279786 13.670366 13.402944 14.088432 3.938756 15.369263 3.426640 3.447393 2.176902 2.182601 1.094264 10.606584 9.060158 9.730670 10.957289 9.119755 10.631988 11.267855 9.599241 8.761202 9.709477 7.836319 6.194047 6.283076 12.474352 11.880565 7.242948 14.319918 13.847650 15.369942 16.238284 15.636257 4.347310 2.520924 2.518233 0.000000 C20H25ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:20,25,24,23,22,16,17,14,15,6,7,8,9,10,13,18,12,11,21,19,1,4,5,2,3/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,19.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s16s17;s3;s18;s1s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4083694 0.0598683 0.0562662 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= 20910 NPrTT= 104795 LenC2= 15824 LenP2D= 47847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 276 276 276 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1495.24644392124 -1495.33661286928 -0.090168948037 -1495.58170438629 -0.245091517012 -1495.59833017484 -0.016625788553 -1495.64151198369 -0.043181808843 -1495.64323286345 -0.001720879769 -1495.64328692263 -0.000054059178 -1495.64331297169 -0.000026049060 -1495.64298467981 0.000328291878 -1495.64298929758 -0.000004617763 -1495.64298697979 0.000002317791 -1495.64299076972 -0.000003789933 -1495.64299082836 -0.000000058643 -1495.64299083018 -0.000000001820 -1495.64299083047 -0.000000000284 -1495.64299083041 0.000000000061 -1495.64299083 16 1.489116366406e+03 -7.826605175519e+03 2.680379379765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.83D+02 1.26D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.42D+02 1.90D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.57D-01 8.50D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.58D-04 1.21D-03. 90 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.91D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.04D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.51D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 699 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.299 21.920 220.773 -5.361 -25.604 200.369 497.723 42.303 395.733 -23.627 -77.763 388.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7501.800S 2018-02-27T12:10:48.000+01:00 -100.70408 -18.80809 -18.75744 -14.01149 -14.00324 -9.98526 -9.96860 -9.96077 -9.95977 -9.93707 -9.93229 -9.93126 -9.92905 -9.92874 -9.92818 -9.92469 -9.92227 -9.92122 -9.91701 -9.89936 -9.89468 -9.89439 -9.89410 -9.89264 -9.88455 -9.18291 -7.00886 -6.99497 -6.99440 -0.98733 -0.92758 -0.87486 -0.84002 -0.80981 -0.76320 -0.76273 -0.72016 -0.70503 -0.69665 -0.68464 -0.67380 -0.66501 -0.64815 -0.62055 -0.59656 -0.58957 -0.56517 -0.54712 -0.54000 -0.53284 -0.52341 -0.49817 -0.49637 -0.48359 -0.46398 -0.44847 -0.44601 -0.43011 -0.42609 -0.42412 -0.42148 -0.41192 -0.40840 -0.40462 -0.39638 -0.39106 -0.38875 -0.38045 -0.37568 -0.36984 -0.36321 -0.35854 -0.35555 -0.34491 -0.34364 -0.33599 -0.32965 -0.32679 -0.31969 -0.31288 -0.30907 -0.30710 -0.30188 -0.30057 -0.29445 -0.29112 -0.28418 -0.28002 -0.26642 -0.23514 -0.23125 -0.22148 -0.21602 -0.20590 -0.18042 -0.15909 -0.05165 -0.04090 -0.02911 -0.02098 -0.01523 0.02867 0.07154 0.07280 0.07499 0.08810 0.08945 0.09087 0.09207 0.09663 0.10124 0.10282 0.11037 0.11293 0.11975 0.12376 0.12511 0.12673 0.13490 0.13674 0.14202 0.14230 0.14887 0.15337 0.15739 0.16059 0.16911 0.16920 0.17184 0.17631 0.17757 0.18253 0.18449 0.18846 0.19396 0.19667 0.20156 0.20573 0.21184 0.21665 0.23002 0.23100 0.23674 0.23823 0.24608 0.25467 0.25547 0.26302 0.26463 0.27369 0.27445 0.28317 0.29059 0.29695 0.30051 0.30743 0.31690 0.32122 0.32526 0.32727 0.33736 0.33988 0.34631 0.34678 0.34850 0.35254 0.35324 0.35666 0.36299 0.37060 0.37157 0.37774 0.38087 0.38353 0.38863 0.39138 0.39843 0.40282 0.40497 0.40683 0.40999 0.41783 0.42044 0.42454 0.43204 0.43925 0.44172 0.44371 0.45447 0.45470 0.46119 0.46516 0.48517 0.48991 0.50034 0.50680 0.50998 0.51368 0.52306 0.53212 0.53697 0.55426 0.58882 0.59579 0.60388 0.60628 0.61917 0.62425 0.63160 0.64274 0.66347 0.66562 0.67296 0.68180 0.68635 0.71993 0.72811 0.73587 0.74885 0.75502 0.78952 0.79864 0.80206 0.83016 0.83415 0.85931 0.86716 0.87305 0.89332 0.89933 0.90073 0.90760 0.91912 0.93211 0.93793 0.94601 0.96140 0.96925 0.97558 0.98340 0.99215 0.99926 1.00758 1.02127 1.03132 1.03443 1.04014 1.04675 1.06066 1.06585 1.07733 1.08619 1.10198 1.10422 1.11675 1.12357 1.14211 1.15301 1.15523 1.16862 1.18677 1.19515 1.21984 1.25057 1.26990 1.27023 1.28051 1.29252 1.30715 1.31522 1.36408 1.39639 1.45877 1.47542 1.51309 1.56797 1.58330 1.71352 1.78478 5.87752 5.91168 5.91242 8.82529 22.25082 22.31720 22.47651 22.51317 22.52043 22.55748 22.55882 22.57539 22.58525 22.58863 22.62226 22.62939 22.63070 22.64735 22.65517 22.66836 22.67339 22.72211 22.75953 22.79537 31.53115 31.57316 41.51662 41.55115 217.72758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.043750 -0.457092 -0.290038 -0.106271 -0.174167 -0.358600 -0.370191 -0.389340 -0.403510 -0.382628 -0.118975 0.465213 -0.307626 -0.381094 -0.370672 -0.367621 -0.440087 0.448393 0.507061 -0.812530 -0.317031 -0.330624 -0.208996 -0.228324 -0.241366 0.197317 0.206449 0.212288 0.191772 0.210529 0.208646 0.218527 0.202907 0.222370 0.223729 0.214946 0.221200 0.238742 0.215588 0.232109 0.365954 0.222924 0.222892 0.225324 0.226865 0.221340 0.256405 0.255798 0.230310 0.234933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.043750 -0.091138 -0.290038 -0.106271 -0.174167 0.045166 0.033869 0.029835 0.017924 0.063471 0.095972 0.465213 0.152317 -0.165506 -0.138563 -0.144697 -0.217196 0.448393 0.507061 -0.139001 -0.317031 -0.074219 0.046802 0.001986 -0.006433 0.00000 4.07909443e-01 9.15485687e-01 -4.94599958e-01 3.34298790e+02 2.19196697e+01 2.20772839e+02 -5.36086536e+00 -2.56036017e+01 2.00369011e+02 -16.4998 -5.0205 -0.0009 0.0008 0.0013 2.7254 11.0282 13.4846 18.9922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4218 11.3540 18.9840 34.2005 47.4127 50.3724 53.3551 69.1025 75.1731 108.1081 126.1678 142.7217 154.1187 179.0835 215.8594 217.8436 228.6798 242.6339 260.0628 277.4979 302.2732 326.6834 349.3783 355.4962 385.4364 390.0944 410.2676 433.5581 439.0397 445.3293 449.0236 474.9215 475.7119 513.2061 525.0311 534.9023 539.5577 595.0277 606.8857 638.2842 671.2346 686.7095 706.1919 713.2213 750.7189 777.8248 791.7974 798.9056 807.9097 816.0634 837.8881 845.9001 853.9805 909.9073 919.9083 925.7933 927.2057 952.4934 953.6089 970.2752 975.3552 985.2211 998.6072 1005.6881 1020.3338 1036.4911 1042.8503 1046.0617 1049.0390 1063.1683 1072.6100 1087.2164 1110.9108 1129.2615 1131.5917 1140.3459 1145.0778 1168.7516 1171.9488 1198.6364 1202.0733 1207.7402 1226.3889 1234.0077 1236.9533 1242.1320 1259.7235 1266.0299 1281.1241 1298.1361 1312.9542 1316.6545 1328.0833 1340.9163 1348.5734 1354.6382 1364.0987 1370.1794 1377.4373 1380.4601 1391.1736 1398.2197 1403.0832 1422.2566 1428.9521 1452.4212 1456.1731 1457.0015 1461.5304 1467.6719 1470.8742 1472.2547 1476.2336 1476.9712 1516.1270 1572.7746 1575.1382 1604.7229 1632.3494 2865.2881 2871.7471 2898.2173 2901.4188 2910.4376 2960.4562 2969.3037 2981.4285 3032.5327 3039.3922 3043.6295 3044.6956 3049.6804 3063.8646 3076.9663 3088.8274 3113.1911 3117.7507 3139.4553 3148.6933 3155.3400 3159.3128 3167.0391 3178.3898 3537.9315 3.8317 5.5460 6.0867 4.6411 1.1502 4.7106 2.7720 5.6979 5.4022 3.8122 3.7740 4.0617 5.2882 3.9192 5.7310 4.5208 2.6623 2.6215 5.4782 2.6987 2.5817 3.0603 3.2154 4.7601 8.9150 2.1757 2.8943 3.1767 3.2157 3.0071 1.2801 2.7675 2.4811 3.3398 3.0565 4.7403 3.8607 5.8530 2.4894 6.7828 6.7338 2.9955 3.6187 2.8235 1.2725 3.3143 4.3420 5.7356 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