Gaussian 09 GINC-KIMIK2033 CBGUSER 000289864 EM64L-G09RevD.01 13-Apr-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 345.70049999999975 0 1 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27348.inp" -scrdir="/scratch/" chk=000289864.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289864 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 35 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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 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 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 R53 R54 R55 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 7 9 10 8 12 35 12 23 18 23 18 53 54 8 27 28 29 30 14 31 32 15 33 34 12 13 18 16 17 36 37 38 39 40 41 19 20 21 22 42 43 44 45 46 47 24 48 25 49 50 26 51 26 52 1.7289 1.4977 1.502 1.5019 1.4853 1.3932 1.0291 1.3882 1.3582 1.3857 1.3598 1.395 1.009 1.0122 1.5434 1.1094 1.1161 1.1133 1.1155 1.5299 1.1128 1.1116 1.5277 1.1142 1.1114 1.4266 1.4724 1.4173 1.3517 1.4824 1.0946 1.0964 1.0977 1.0968 1.1002 1.0948 1.4962 1.4965 1.4054 1.4062 1.0989 1.0974 1.101 1.0993 1.0996 1.0981 1.3966 1.0916 1.3968 1.0896 1.1027 1.3964 1.0895 1.3961 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 12 12 18 18 18 53 2 2 2 8 8 27 3 3 3 7 7 29 2 2 2 14 14 31 2 2 2 15 15 33 12 12 13 3 3 4 11 11 16 9 9 9 36 36 37 10 10 10 39 39 40 13 13 19 13 13 21 5 5 6 16 16 16 42 42 43 16 16 16 45 45 46 17 17 24 17 17 25 4 4 5 21 21 26 22 22 26 1 1 24 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 10 10 12 35 35 23 23 53 54 54 8 27 28 27 28 28 7 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 13 18 18 4 11 11 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 19 20 20 21 22 22 6 11 11 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 25 49 49 5 50 50 26 51 51 26 52 52 24 25 25 111.0374 111.796 111.2066 120.4163 112.6274 115.6041 117.3395 116.5462 118.0695 117.5374 115.5065 109.1494 113.6827 109.7552 109.6799 108.497 105.9298 112.5909 106.5604 109.9665 110.8739 109.4129 107.2733 109.9288 108.4311 112.78 109.005 110.0722 106.4947 110.6599 107.514 112.5819 109.0209 110.15 106.7472 121.9359 116.8515 121.2124 118.2158 120.5371 121.0091 122.2803 114.69 123.0286 111.0389 111.8932 110.9463 107.8468 108.0541 106.8687 112.2276 111.0734 111.0404 106.806 107.9111 107.5549 122.4675 122.9039 114.628 120.2096 120.1508 119.635 115.6052 122.1176 122.2128 111.4302 111.4389 112.5385 107.2436 106.518 107.3646 112.9981 110.7469 111.8406 107.0295 106.9179 106.9789 120.4186 119.8323 119.7467 120.4827 119.9273 119.5886 126.0997 116.9859 116.9143 118.722 120.6297 120.6479 118.6378 120.6621 120.6987 118.9757 118.9229 122.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 12 12 12 35 35 35 8 8 35 35 23 23 12 12 23 23 18 18 53 53 54 54 2 2 2 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 13 13 18 18 12 12 18 18 12 12 13 13 11 11 17 17 11 11 16 16 13 13 13 20 20 20 13 13 13 19 19 19 13 13 22 22 13 13 21 21 17 17 48 48 17 17 49 49 21 21 51 51 22 22 52 52 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 23 23 18 18 23 23 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 27 28 8 27 28 14 31 32 14 31 32 15 33 34 15 33 34 7 29 30 7 29 30 4 11 4 11 3 11 5 50 6 11 4 50 5 11 5 11 3 29 30 3 29 30 3 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 16 17 16 17 5 6 5 6 19 20 19 20 21 22 21 22 42 43 44 42 43 44 45 46 47 45 46 47 24 48 24 48 25 49 25 49 26 51 26 51 26 52 26 52 1 25 1 25 1 24 1 24 85.1773 -37.6139 -156.036 -149.9882 87.2206 -31.2015 -159.9636 -40.8888 76.7923 74.8703 -166.0549 -48.3738 66.9022 -174.1355 -56.8459 -168.3574 -49.3951 67.8945 81.3847 -156.8561 -40.9037 -60.5787 61.1805 177.1329 13.8885 -171.6601 154.7892 -30.7595 172.6617 -1.7623 0.6074 -179.2777 175.4145 -1.7282 1.1191 -178.9957 159.3632 -23.4971 13.4275 -169.4328 58.5111 -60.768 -178.8888 -176.3352 64.3857 -53.7351 -61.057 179.6639 61.543 170.8327 -68.6061 50.6484 52.1102 172.6714 -68.0741 -64.3494 56.2118 175.4663 -68.1857 51.2993 170.9398 173.7679 -66.747 52.8934 56.9499 176.4349 -63.9247 6.7426 -178.9625 -173.1343 1.1606 -99.4887 80.8863 80.3828 -99.2422 0.6446 -176.3098 -179.2333 3.8124 1.8946 -177.8298 -178.5118 1.7638 60.5438 -118.6641 -119.0781 61.7141 136.1195 -104.1282 16.5433 -44.135 75.6173 -163.7112 20.7057 -99.3599 141.4151 -159.0385 80.8958 -38.3291 -179.8824 -0.4423 -0.6705 178.7697 179.5968 0.0276 0.3844 -179.1848 0.4622 -179.7763 -178.9784 0.7831 0.0995 -179.4647 179.6701 0.106 179.7299 0.0333 -0.0315 -179.7282 179.9901 -0.3131 -0.4459 179.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 324 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 20799 LenP2D= 63995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.26D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00245 0.00319 0.00378 0.00441 0.00489 0.00565 0.00608 0.00754 0.01081 0.01202 0.01334 0.01426 0.01566 0.01623 0.01742 0.01764 0.01810 0.01845 0.01909 0.02012 0.02037 0.02073 0.02097 0.02132 0.02133 0.02136 0.02138 0.02184 0.02203 0.02300 0.02633 0.02772 0.03416 0.04036 0.04375 0.04470 0.04752 0.05102 0.05374 0.05389 0.05421 0.05450 0.05478 0.05684 0.05691 0.06550 0.06948 0.07012 0.07319 0.07398 0.08760 0.09245 0.09444 0.09593 0.12795 0.12939 0.13005 0.13370 0.14710 0.15580 0.15814 0.15964 0.15974 0.15987 0.15996 0.16000 0.16001 0.16003 0.16007 0.16008 0.16021 0.16035 0.16053 0.16069 0.16083 0.16090 0.16137 0.16298 0.19787 0.19960 0.20628 0.21992 0.22239 0.22872 0.23193 0.23377 0.23795 0.24577 0.24699 0.24781 0.25004 0.25030 0.25092 0.25215 0.25526 0.25793 0.26636 0.27514 0.28964 0.29338 0.29879 0.30049 0.32033 0.32077 0.32146 0.32234 0.32367 0.32424 0.32505 0.32630 0.32704 0.33010 0.33174 0.33404 0.33543 0.33605 0.33676 0.33711 0.33743 0.33795 0.33866 0.33922 0.33963 0.33969 0.34170 0.34255 0.34283 0.34544 0.34623 0.34822 0.34907 0.34961 0.35275 0.35678 0.36502 0.38391 0.40662 0.41333 0.41644 0.42637 0.43220 0.45175 0.45570 0.45626 0.45786 0.46140 0.46211 0.46848 0.47192 0.47837 0.48987 0.50820 0.52299 0.54189 0.58603 RFO step: Lambda=-9.36026381D-08. 1 2 3 0.00128641 0.00000131 0.00000000 0.00000113 0.00000013 0.00000013 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 R53 R54 R55 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 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-0.00018 -0.00024 0.00014 0.00008 0.00014 0.00025 -0.00018 -0.00007 -0.00003 -0.00007 0.00004 -0.00001 0.00010 0.00003 0.00000 -0.00007 0.00010 -0.00005 0.00015 -0.00001 -0.00014 0.00001 -0.00007 0.00008 3.45145 2.81809 2.82267 2.82048 2.76836 2.59098 1.94112 2.61873 2.56635 2.61606 2.56579 2.61171 1.92064 1.92208 2.92102 2.11210 2.08439 2.09705 2.08718 2.91204 2.08676 2.11449 2.91065 2.08756 2.11714 2.71287 2.83925 2.69139 2.61218 2.83575 2.08935 2.08745 2.08870 2.08642 2.08591 2.08930 2.87024 2.87464 2.69123 2.69054 2.09430 2.09531 2.08125 2.08193 2.09567 2.09270 2.66548 2.06916 2.66782 2.06850 2.07053 2.66128 2.06719 2.65906 2.06757 1.96108 1.96326 1.94925 2.15445 1.99887 2.11638 2.02298 2.01621 2.11251 2.05480 2.11587 1.95944 1.96042 1.87483 1.89923 1.89040 1.87637 1.89574 1.92964 1.92343 1.94986 1.91910 1.84600 1.97592 1.88076 1.93516 1.88851 1.91847 1.86038 1.99231 1.87033 1.93265 1.89118 1.91269 1.85899 2.12952 2.02023 2.13307 2.03645 2.11541 2.13121 2.10865 2.01301 2.16120 1.92147 1.96357 1.92043 1.87518 1.89276 1.88849 1.96853 1.92814 1.91562 1.88400 1.87024 1.89503 2.12475 2.17580 1.98216 2.09003 2.13862 2.05365 2.00960 2.14429 2.12922 1.92129 1.93945 1.96186 1.85616 1.89691 1.88449 1.97292 1.94510 1.91318 1.88330 1.89200 1.85269 2.12218 2.08228 2.07872 2.12129 2.08907 2.07229 2.23137 2.02639 2.02542 2.07331 2.10716 2.10271 2.07383 2.10745 2.10183 2.08203 2.07947 2.12160 1.19492 -0.95217 -3.01190 -2.87060 1.26549 -0.79423 -2.77128 -0.68348 1.34633 1.28677 -2.90862 -0.87881 1.14462 -3.04451 -1.02371 -2.91461 -0.82055 1.20024 2.98571 -1.15218 0.88236 -0.33001 1.81528 -2.43336 -0.07675 3.04909 -3.03289 0.09295 3.12532 -0.00037 -0.01029 3.13550 3.12970 0.00003 0.01046 -3.13532 3.13433 -0.01907 -0.00417 3.12562 0.75367 -1.37938 2.85970 2.93483 0.80178 -1.24232 -1.31353 2.83661 0.79251 3.06063 -1.13165 0.97544 0.97728 3.06819 -1.10791 -1.04789 1.04302 -3.13308 -1.22489 0.88528 2.97442 2.97598 -1.19704 0.89209 0.95410 3.06426 -1.12979 0.05424 -3.10397 -3.11595 0.00902 -1.88269 1.28512 1.28935 -1.82602 -0.00887 -3.13774 3.10406 -0.02481 0.10248 -3.00390 -3.06764 0.10916 0.64703 -2.44847 -2.46745 0.72024 2.29672 -1.93480 0.17944 -0.87647 1.17519 -2.99375 0.29143 -1.83326 2.40417 -2.81749 1.34100 -0.70475 -3.13085 0.01160 -0.03313 3.10931 3.12612 0.02004 0.02971 -3.07636 0.01345 -3.13085 -3.12900 0.00989 -0.00674 -3.13459 3.09967 -0.02818 3.13868 0.01099 -0.00022 -3.12790 3.14120 -0.01428 -0.01409 3.11361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.008661 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.510616e-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 R53 R54 R55 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 7 9 10 8 12 35 12 23 18 23 18 53 54 8 27 28 29 30 14 31 32 15 33 34 12 13 18 16 17 36 37 38 39 40 41 19 20 21 22 42 43 44 45 46 47 24 48 25 49 50 26 51 26 52 1.8263 1.4913 1.4937 1.4926 1.4649 1.3711 1.0272 1.3857 1.3581 1.3844 1.3577 1.382 1.0164 1.0171 1.5457 1.1177 1.103 1.1097 1.1045 1.5409 1.1043 1.119 1.5402 1.1047 1.1203 1.4356 1.5025 1.4242 1.3823 1.5005 1.1056 1.1046 1.1053 1.1041 1.1038 1.1056 1.5189 1.5212 1.4241 1.4238 1.1082 1.1088 1.1014 1.1017 1.109 1.1074 1.4105 1.095 1.4117 1.0946 1.0957 1.4083 1.0939 1.4072 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 12 12 18 18 18 53 2 2 2 8 8 27 3 3 3 7 7 29 2 2 2 14 14 31 2 2 2 15 15 33 12 12 13 3 3 4 11 11 16 9 9 9 36 36 37 10 10 10 39 39 40 13 13 19 13 13 21 5 5 6 16 16 16 42 42 43 16 16 16 45 45 46 17 17 24 17 17 25 4 4 5 21 21 26 22 22 26 1 1 24 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 10 10 12 35 35 23 23 53 54 54 8 27 28 27 28 28 7 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 13 18 18 4 11 11 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 19 20 20 21 22 22 6 11 11 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 25 49 49 5 50 50 26 51 51 26 52 52 24 25 25 112.3485 112.4814 111.6788 123.4416 114.5227 121.2623 115.9093 115.5205 121.0398 117.727 121.2332 112.2541 112.3185 107.4184 108.8335 108.3144 107.5105 108.6131 110.567 110.2037 111.7152 109.9676 105.7591 113.2132 107.7547 110.8728 108.2062 109.9245 106.5924 114.1448 107.161 110.7293 108.3598 109.5942 106.5163 122.0186 115.7506 122.2097 116.6878 121.1954 122.1105 120.8106 115.3325 123.8383 110.0896 112.5107 110.0309 107.4361 108.4475 108.2032 112.7867 110.4726 109.7583 107.9445 107.1565 108.5803 121.7391 124.6604 113.5721 119.7546 122.5314 117.663 115.1411 122.8575 121.9978 110.0813 111.1261 112.3978 106.3543 108.696 107.9639 113.0416 111.4438 109.6111 107.9134 108.4044 106.1489 121.5926 119.3082 119.0992 121.5406 119.6904 118.7387 127.8471 116.1046 116.0479 118.7974 120.7281 120.4743 118.8281 120.7472 120.42 119.2981 119.1483 121.5488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 12 12 12 35 35 35 8 8 35 35 23 23 12 12 23 23 18 18 53 53 54 54 2 2 2 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 13 13 18 18 12 12 18 18 12 12 13 13 11 11 17 17 11 11 16 16 13 13 13 20 20 20 13 13 13 19 19 19 13 13 22 22 13 13 21 21 17 17 48 48 17 17 49 49 21 21 51 51 22 22 52 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 23 23 18 18 23 23 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 27 28 8 27 28 14 31 32 14 31 32 15 33 34 15 33 34 7 29 30 7 29 30 4 11 4 11 3 11 5 50 6 11 4 50 5 11 5 11 3 29 30 3 29 30 3 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 16 17 16 17 5 6 5 6 19 20 19 20 21 22 21 22 42 43 44 42 43 44 45 46 47 45 46 47 24 48 24 48 25 49 25 49 26 51 26 51 26 52 26 52 1 25 1 25 1 24 1 68.5127 -54.5135 -172.5262 -164.4463 72.5275 -45.4852 -158.8197 -39.1972 77.0981 73.7112 -166.6663 -50.371 65.5803 -174.4401 -58.6549 -167.0222 -47.0426 68.7426 171.0543 -66.0329 50.5302 -18.9268 103.986 -139.4509 -4.3851 174.7152 -173.7545 5.3457 179.0558 -0.0356 -0.5777 179.6209 179.3338 0.0097 0.591 -179.6075 179.6561 -1.0134 -0.2772 179.0533 43.1519 -79.0658 163.822 168.1183 45.9007 -71.2116 -75.2817 162.5007 45.3884 175.316 -64.8861 55.8457 55.9525 175.7505 -63.5178 -60.0857 59.7122 -179.556 -70.1581 50.742 170.4445 170.5372 -68.5627 51.1397 54.6828 175.5829 -64.7147 3.12 -177.8291 -178.5192 0.5316 -107.8304 73.685 73.9147 -104.57 -0.5196 -179.7981 177.8377 -1.4408 5.8848 -172.0523 -175.7642 6.2987 37.0657 -140.274 -141.3673 41.2929 131.7913 -110.6499 10.472 -50.06 67.4989 -171.3793 16.562 -105.1847 137.6107 -161.524 76.7294 -40.4752 -179.3743 0.6783 -1.9065 178.1461 179.1052 1.134 1.7127 -176.2585 0.7721 -179.3805 -179.2804 0.567 -0.3922 -179.6005 177.5977 -1.6106 179.827 0.6326 -0.0207 -179.2152 179.9856 -0.8188 -0.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 345.70049999999975 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2125369 0.1642697 0.1246910 -13.97753 -9.97515 -9.97074 -9.96078 -9.94736 -9.92084 -9.91932 -9.91879 -9.91696 -9.91666 -9.91606 -9.91428 -9.91190 -9.91166 -9.91109 -9.90725 -9.90555 -9.89077 -9.88829 -9.88231 -9.86795 -9.18728 -7.01249 -6.99924 -6.99865 -0.89830 -0.85956 -0.83430 -0.83095 -0.82295 -0.78697 -0.76624 -0.75395 -0.70910 -0.69471 -0.68677 -0.68228 -0.67132 -0.63452 -0.63012 -0.62035 -0.57878 -0.57609 -0.56732 -0.55576 -0.54660 -0.54276 -0.50538 -0.50160 -0.49334 -0.48208 -0.45473 -0.43869 -0.43396 -0.43309 -0.42499 -0.42084 -0.41796 -0.41220 -0.40427 -0.40102 -0.39475 -0.38977 -0.38692 -0.38415 -0.37024 -0.36841 -0.36344 -0.35777 -0.35566 -0.35015 -0.34385 -0.33734 -0.33119 -0.32729 -0.32373 -0.32201 -0.31485 -0.31276 -0.30634 -0.30352 -0.30183 -0.29098 -0.28605 -0.27739 -0.27172 -0.26576 -0.24211 -0.23613 -0.22432 -0.21079 -0.19628 -0.18253 -0.18002 -0.16756 -0.05331 -0.04972 -0.03856 -0.02623 -0.00824 0.02000 0.05374 0.06490 0.07793 0.08525 0.08823 0.09065 0.09635 0.09795 0.10469 0.10742 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-0.02423 -0.08197 -0.09368 0.10005 -0.10552 0.16183 -0.19523 0.04302 0.08826 -0.23167 -0.23432 -0.52695 0.22050 -0.02844 -0.28488 0.08780 -0.06474 0.25532 -0.04841 -0.14304 -0.08002 0.01681 0.05267 -0.15008 0.20441 0.13445 -0.00293 0.04113 0.13784 0.03013 -0.01135 -0.06247 -0.01639 -0.23580 -0.46135 -0.09317 0.24409 0.05401 -0.01236 -0.21750 -0.10528 0.20097 -0.22327 -0.01983 -0.00856 -0.07216 -0.03415 -0.20933 0.17582 0.28805 -0.09566 0.13492 -0.08643 0.04880 -0.06306 0.00402 0.10340 -0.17156 0.16586 0.24501 0.04574 -0.11091 0.07987 -0.17105 -0.58176 -0.27292 0.46897 0.09819 0.38919 0.08363 -0.63498 0.49129 -0.16977 -0.90285 -0.48709 -1.00767 -0.11483 -0.57955 0.19498 0.18053 0.81173 -0.38281 0.63896 -0.56544 -0.34413 -0.12315 -0.07871 -0.38698 -0.43890 -1.04027 0.44569 0.14501 0.56401 -0.66323 0.22199 0.13161 0.06633 -0.14327 -0.33379 0.25756 0.22721 -0.16578 -0.14333 -0.33515 0.01257 0.21913 -0.05009 0.37338 -0.14403 -0.22302 -0.21320 0.05565 -0.03817 -0.06857 0.14808 -0.06806 -0.10190 0.07708 -0.01343 -0.16864 -0.14098 0.27177 0.12078 -0.25554 0.35145 0.14060 0.10234 0.14650 -0.10045 0.52117 0.29171 -0.11820 -0.23734 -0.10846 -0.36832 -0.00046 0.00158 0.01281 -0.00399 -0.02324 0.00774 -0.03553 0.01143 -0.01913 0.00726 -0.00451 0.03271 0.01982 -0.05531 -0.00256 0.00063 -0.00434 -0.00408 0.00862 0.00780 0.00472 -0.00249 -0.01944 0.01401 -0.00707 -0.00334 -0.00016 -0.00259 -0.01125 -0.00072 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.5776 0.7630 -3.2825 3.4192 -146.5900 -176.3634 -159.2816 -9.8018 -3.0662 8.7882 14.1550 -15.6184 1.4634 -9.8018 -3.0662 8.7882 154.3377 -190.9258 63.5545 42.1939 -64.8673 21.8791 46.0636 -56.1220 12.6540 21.8302 -4245.9583 -6465.3455 -2417.0576 240.8782 370.0269 268.4949 184.0128 358.5290 148.2401 -1747.2806 -1179.6410 -1426.3482 97.4852 110.8274 116.7765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.70049999999975 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796430 0.1584102 0.1153970 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= 307 307 307 307 308 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 117032 LenC2= 20555 LenP2D= 62859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 309 309 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1510.71702224661 -1510.85386779565 -0.136845549038 -1511.17790204062 -0.324034244974 -1511.18500427788 -0.007102237252 -1511.21679044605 -0.031786168171 -1511.21983198781 -0.003041541760 -1511.22005355669 -0.000221568880 -1511.22008439424 -0.000030837552 -1511.22008904724 -0.000004653003 -1511.22022886332 -0.000139816076 -1511.22023458544 -0.000005722121 -1511.22023074331 0.000003842126 -1511.22023542070 -0.000004677388 -1511.22023555887 -0.000000138165 -1511.22023555994 -0.000000001071 -1511.22023556010 -0.000000000161 -1511.22023556014 -0.000000000040 -1511.22023556023 -0.000000000085 -1511.22023556 18 1.505292677062e+03 -8.782741998245e+03 3.143460833425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. -2.27247168e-01 3.00183391e-01 -1.29145036e+00 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 17 7 7 7 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 1 1 1 0.003322257 0.044196191 0.008879846 -0.012434673 0.002477292 0.012316692 -0.002914906 0.003508110 0.013203565 -0.006841286 0.002225237 -0.001321310 0.004590992 -0.000693832 0.002055655 -0.006973188 -0.004121965 -0.002034843 0.010684248 -0.001503945 -0.000403793 -0.003240287 -0.010749429 -0.002353241 0.007674687 -0.006617384 -0.005661836 0.003447883 0.001549946 -0.011369276 0.001443325 -0.006448943 0.006154029 -0.001116827 -0.011221096 0.003251540 0.000044457 0.005971763 0.008244216 -0.001517254 0.002470447 -0.002467974 0.004913119 -0.000636302 -0.001113004 0.000884586 -0.004497499 -0.011584018 -0.001160604 -0.005462814 -0.006348093 -0.000070273 -0.004777433 0.013083159 -0.007925696 -0.010970033 0.004447657 0.005053369 0.009971296 -0.006220096 0.004469779 -0.003662160 0.006154871 -0.002095550 0.000837481 -0.002830897 0.002136519 0.003983870 -0.006284464 0.005970506 -0.000805654 0.004012345 -0.004961722 0.002213219 -0.004260120 -0.001773184 -0.019888101 -0.005438550 -0.004951327 0.001763854 -0.000077978 -0.005064785 -0.000246863 -0.008038403 0.001783343 0.001211666 0.003728077 0.005276148 0.006323884 -0.004608101 0.002816160 0.002441860 0.002053928 -0.000895215 0.000757325 0.004070082 0.000231037 -0.004944478 0.003220878 -0.004012780 -0.000806769 0.002434891 -0.000151747 -0.003552117 0.000240018 -0.006257414 0.002485900 -0.003442825 0.000474110 0.005018991 0.001888805 0.002478640 -0.004087602 -0.002114939 0.000545658 -0.002315383 0.004661036 -0.001705815 0.000643293 -0.001175452 0.002087013 0.005327785 0.004324199 -0.000955184 0.000521681 -0.005744498 0.006284853 -0.003077336 -0.002667534 0.000591821 -0.000013219 0.002402340 -0.000234910 0.002582172 0.001264677 -0.003949825 0.000265583 -0.004477195 0.002152199 -0.004771123 -0.003185800 0.001284083 -0.001691176 0.000803978 -0.002626245 -0.001493431 -0.003169347 0.000915310 0.002920424 -0.004247636 0.001956844 0.001817416 0.001790248 -0.001947840 0.002887175 -0.001028675 0.000584700 0.007258967 -0.009271901 0.001680893 -0.004576741 0.008255067 0.044196191 0.006117396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1511.24069469001 -1511.24070550676 -0.000010816744 -1511.24070530536 0.000000201398 -1511.24070555930 -0.000000253946 -1511.24070557076 -0.000000011454 -1511.24070557307 -0.000000002308 -1511.24070557321 -0.000000000142 -1511.24070557317 0.000000000038 -1511.24070557 8 1.504572183582e+03 -8.639683923708e+03 3.072226436131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.701507 -14.006604 -14.003670 -13.999319 -13.975123 -13.973126 -9.972909 -9.967734 -9.967402 -9.942207 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97456 1.01040 1.08712 0.92796 1.79925 1.78920 1.79913 0.22787 0.22838 0.22792 0.87557 0.75069 0.87371 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0.81766 0.84998 0.09620 -0.03325 0.12917 0.51122 0.30037 0.51677 0.25706 0.51448 0.26881 0.51058 0.23289 0.51831 0.25339 0.51195 0.29989 0.51823 0.27842 0.51170 0.30683 0.47966 0.16133 0.50914 0.27481 0.51278 0.27645 0.50910 0.26647 0.51280 0.26893 0.51011 0.24301 0.50930 0.27544 0.50746 0.27467 0.50670 0.26848 0.50883 0.22924 0.51055 0.22764 0.50689 0.26682 0.50874 0.26739 0.51381 0.22415 0.51644 0.23172 0.51754 0.24614 0.51161 0.23366 0.51208 0.23404 0.49112 0.18324 0.48826 0.18990 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 51 52 53 54 Cl N N N 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 H H H -0.063647 -0.156085 -0.358472 -0.075999 -0.080944 -0.630969 -0.371328 -0.388728 -0.309028 -0.296148 0.023569 0.099030 0.023874 -0.688021 -0.706588 0.205976 0.336338 0.089684 -0.788113 -0.811302 -0.384431 -0.392856 -0.405947 -0.216902 -0.231804 -0.123764 0.188408 0.226176 0.216711 0.256525 0.228298 0.188154 0.203345 0.181465 0.359004 0.216045 0.210770 0.224435 0.218275 0.246881 0.215258 0.217866 0.224813 0.261927 0.261810 0.226286 0.223866 0.262043 0.251843 0.236316 0.254725 0.253873 0.325643 0.321844 0.00000 -1.06039894e+00 7.77260850e-01 -1.49981719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6953 1.9756 -3.8122 5.0695 -152.5550 -179.1358 -156.7127 -13.0037 -5.0884 4.9075 10.2462 -16.3347 6.0885 -13.0037 -5.0884 4.9075 4.1363 -95.4918 -14.8474 -29.1050 -71.1639 -2.8183 15.2983 -49.7605 -36.3264 5.6718 -5472.2750 -6249.0713 -2463.8322 -258.7139 -2.2647 -238.3837 -301.9128 -2.8714 -234.8177 -1999.5706 -1308.5222 -1409.5720 -29.4438 -75.2739 -78.7401 0 -1511.2407056 5.883E-9 2.096E-5 7.6177913,-12.1444367,4.5266454,-9.667929,-3.7831259,3.6486361 C01 [X(C20H28Cl1N5)] -1.0603989 0.7772608 -1.4998172 @ 0.000021260 0.000023764 0.000018108 -0.000039031 0.000024144 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0.000006558 -0.000013905 -0.000003461 0.000013356 0.000008234 -0.000001775 -0.000003184 -0.000007221 0.000001666 -0.000001324 -0.000019350 0.000002188 0.000008780 -0.000003803 0.000000969 0.000012792 -0.000007356 0.000022269 -0.000006716 -0.000011862 0.000010237 0.000006579 -0.000004337 0.000014772 -0.000003639 0.000005812 -0.000001203 0.000002763 -0.000010411 0.000002445 0.000008742 -0.000015062 0.000001765 0.000004689 0.000002713 0.000006871 -0.000006416 -0.000009936 -0.000001666 -0.000009378 0.000007467 -0.000003915 0.000002613 0.000006921 -0.000000878 -0.000010464 0.000000182 0.000012521 -0.000000599 -0.000006203 0.000018815 0.000006490 0.000007492 0.000002916 0.000004110 0.000007793 -0.000007287 0.000000448 0.000002642 0.000004631 0.000002335 -0.000000040 -0.000016891 -0.000003673 0.000004191 -0.000010748 -0.000001497 0.000004027 0.000004659 -0.000013831 -0.000000669 0.000002739 -0.000009963 -0.000011321 0.000008280 -0.000003276 -0.000008105 345.70049999999975 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289864 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.70049999999975 0 1 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28679.inp" -scrdir="/scratch/" chk=000289864-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 000289864 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 35 14 14 14 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 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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 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 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| 0.000271 0.000067 0.132633 0.023531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.333746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2551.6445623542 324 748 324 100 100 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 54 54 54 1.00e+00 60 F C20H28ClN5 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 0 0 0 0 345.70049999999975 AuxInfo=1/0/N:14,15,19,20,9,10,21,22,24,25,8,7,23,16,17,26,13,11,18,12,1,6,3,5,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2/rA:54ClNNN2N2NCCCCC3C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s2;s2;;s3s4s11;s11;s9;s10;s13;s13;s5s6s11;s16;s16;s17;s17;s4s5;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796430 0.1584102 0.1153970 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= 23436 NPrTT= 117032 LenC2= 20555 LenP2D= 62859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 309 309 309 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1510.76918614606 -1510.89722949802 -0.128043351960 -1511.20427158722 -0.307042089200 -1511.20863582286 -0.004364235643 -1511.23782848879 -0.029192665929 -1511.24031327533 -0.002484786535 -1511.24050300133 -0.000189726004 -1511.24053816437 -0.000035163042 -1511.24054335016 -0.000005185787 -1511.24064658818 -0.000103238025 -1511.24065282779 -0.000006239602 -1511.24064853986 0.000004287931 -1511.24065365328 -0.000005113423 -1511.24065381182 -0.000000158544 -1511.24065381339 -0.000000001570 -1511.24065381364 -0.000000000243 -1511.24065381364 -0.000000000007 -1511.24065381368 -0.000000000037 -1511.24065381 18 1.504572380159e+03 -8.639684219778e+03 3.072226623451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.98D+02 1.24D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.65D+02 2.06D+00. 162 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.00D-01 1.28D-01. 162 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 6.57D-04 3.24D-03. 85 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.25D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 5.15D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.51D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 746 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.767 -22.839 265.183 9.767 10.333 249.214 513.746 -56.342 483.737 23.984 25.124 476.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12915.500S 2018-04-13T04:10:50.000+02:00 -100.70151 -14.00660 -14.00368 -13.99930 -13.97513 -13.97315 -9.97290 -9.96773 -9.96740 -9.94222 -9.92605 -9.92532 -9.92479 -9.92478 -9.92476 -9.92426 -9.92174 -9.92010 -9.91821 -9.91813 -9.91482 -9.90386 -9.89839 -9.89255 -9.89143 -9.88758 -9.18053 -7.00621 -6.99262 -6.99226 -0.89683 -0.86169 -0.84188 -0.82306 -0.80979 -0.77300 -0.76467 -0.74486 -0.70721 -0.69284 -0.69051 -0.68497 -0.67276 -0.64167 -0.62988 -0.61821 -0.58104 -0.57500 -0.56591 -0.56222 -0.55276 -0.54043 -0.50915 -0.50135 -0.49351 -0.48184 -0.45082 -0.44072 -0.43634 -0.43064 -0.42972 -0.42130 -0.41628 -0.40716 -0.40433 -0.40117 -0.39489 -0.39264 -0.39103 -0.38484 -0.37339 -0.36275 -0.35956 -0.35553 -0.35254 -0.34949 -0.34735 -0.34241 -0.34066 -0.33465 -0.32747 -0.32327 -0.31862 -0.31666 -0.31278 -0.30786 -0.30419 -0.29373 -0.29132 -0.29028 -0.26771 -0.26382 -0.24420 -0.23877 -0.22382 -0.20595 -0.19068 -0.18385 -0.17815 -0.17308 -0.06471 -0.05070 -0.03691 -0.01693 -0.01319 -0.00212 0.04447 0.06992 0.07070 0.07451 0.08517 0.08873 0.09172 0.09573 0.10061 0.10352 0.11036 0.11470 0.11487 0.11713 0.12282 0.12631 0.12904 0.13468 0.13798 0.14418 0.14861 0.15129 0.15443 0.15519 0.16015 0.16118 0.16700 0.17101 0.17493 0.17839 0.17974 0.18197 0.18507 0.18756 0.19039 0.19312 0.19794 0.20135 0.20863 0.21273 0.21676 0.22134 0.22789 0.23210 0.23757 0.24415 0.24957 0.25112 0.25604 0.26755 0.26950 0.27530 0.28041 0.28218 0.29123 0.29324 0.30027 0.30293 0.30401 0.30653 0.31210 0.31654 0.32471 0.32578 0.32840 0.33129 0.34024 0.34711 0.35168 0.35764 0.36327 0.36468 0.36672 0.37690 0.37959 0.38250 0.39139 0.39360 0.39889 0.40624 0.41239 0.41460 0.42341 0.42552 0.43042 0.43396 0.43927 0.44389 0.45157 0.45624 0.46265 0.46526 0.47553 0.48122 0.48339 0.49183 0.49682 0.50840 0.51261 0.52826 0.52986 0.53808 0.54431 0.55025 0.55357 0.57016 0.58140 0.59381 0.60158 0.61508 0.62090 0.62663 0.63496 0.63700 0.64424 0.66464 0.68439 0.69278 0.69935 0.70852 0.71909 0.72528 0.73711 0.75481 0.75698 0.77644 0.78258 0.79196 0.80489 0.83845 0.84097 0.85265 0.85817 0.88340 0.89056 0.89334 0.89746 0.90684 0.91852 0.92447 0.94831 0.95374 0.96639 0.96942 0.98189 0.98684 0.99623 1.01405 1.01598 1.02727 1.04000 1.04805 1.05806 1.06315 1.07229 1.07648 1.09417 1.09659 1.11601 1.12131 1.13492 1.13999 1.15119 1.15606 1.16094 1.18137 1.19420 1.20283 1.21718 1.22743 1.22828 1.23998 1.25722 1.26323 1.28475 1.29821 1.31631 1.32583 1.33450 1.35407 1.38084 1.40140 1.43776 1.45057 1.52075 1.52525 1.55299 1.63331 5.87678 5.90792 5.91253 8.81133 22.30350 22.44792 22.49444 22.49921 22.55665 22.56070 22.56380 22.56602 22.58158 22.60105 22.61891 22.64071 22.64488 22.65061 22.65100 22.67195 22.69713 22.74596 22.77628 22.78575 31.47799 31.52196 31.52823 31.57844 31.60983 217.71333 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 51 52 53 54 Cl N N N 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 H H H -0.063601 -0.156204 -0.358431 -0.076102 -0.081173 -0.631067 -0.371198 -0.388876 -0.308851 -0.295999 0.024002 0.098896 0.023507 -0.688131 -0.706760 0.206160 0.336806 0.089881 -0.788084 -0.811215 -0.384554 -0.393005 -0.405865 -0.216955 -0.231726 -0.123917 0.188398 0.226147 0.216694 0.256584 0.228270 0.188129 0.203347 0.181458 0.359019 0.216058 0.210777 0.224446 0.218306 0.246901 0.215281 0.217871 0.224800 0.261877 0.261769 0.226264 0.223846 0.262036 0.251767 0.236333 0.254758 0.253852 0.325632 0.321836 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 26 Cl N N N N N C C C C C C C C C C C C C C C C C C C C -0.063601 -0.156204 0.000588 -0.076102 -0.081173 0.016401 0.043347 0.084402 0.107549 0.088806 0.024002 0.098896 0.023507 -0.036849 -0.026272 0.206160 0.336806 0.089881 -0.083536 -0.099335 -0.122518 -0.141237 -0.169531 0.037804 0.022125 -0.123917 0.00000 -1.88977840e-02 1.14681269e+00 1.63195117e+00 3.01767381e+02 -2.28387842e+01 2.65183454e+02 9.76709650e+00 1.03334329e+01 2.49214152e+02 -7.8805 -5.0914 -1.7754 0.0008 0.0013 0.0022 9.7004 16.3103 23.1190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7306 16.0021 22.7765 37.2851 41.0014 56.9285 61.0284 71.4121 76.0733 80.8127 96.1280 104.0177 123.1866 140.3354 157.9954 164.3641 188.9509 204.9842 213.0567 220.2213 225.1724 250.3623 253.2852 267.5682 289.0431 295.4589 320.0426 324.3003 340.7811 372.2686 385.2621 392.8393 411.4258 419.1975 419.8854 431.8130 468.8630 476.0676 483.0311 507.3022 533.5346 534.6981 552.4339 563.5739 620.1805 646.9235 662.8027 668.3725 686.1201 708.2250 715.6418 720.6721 782.4392 791.0327 800.8581 813.6964 830.5880 835.7256 869.6070 881.0089 895.2238 914.5172 920.4042 948.7045 950.6950 957.0053 962.0660 967.2537 970.5524 996.7938 1012.3413 1032.0697 1060.3436 1063.1264 1073.5399 1075.8032 1078.3731 1079.9369 1088.5602 1109.5288 1121.6710 1150.9792 1169.4682 1177.8208 1186.3386 1197.4482 1215.5209 1219.8613 1257.0588 1267.3685 1284.3699 1285.4860 1288.6879 1294.0290 1314.0823 1317.3865 1344.3666 1356.8400 1365.9165 1366.0967 1371.2258 1386.0316 1386.1672 1391.1738 1391.7522 1396.7460 1397.5653 1429.0371 1452.5790 1458.3782 1468.0674 1468.4138 1469.0248 1471.4265 1473.7793 1474.3324 1476.5549 1477.9234 1487.1044 1493.8421 1495.6451 1501.0647 1536.4513 1556.6203 1571.8238 1592.4854 1598.8618 1624.3074 2855.8702 2870.4230 2887.8195 2957.7046 2961.5509 2962.2510 2980.7683 2989.0100 3026.7399 3029.7689 3036.8483 3041.5323 3042.8376 3065.0541 3078.5315 3080.3886 3082.6021 3093.5255 3094.7986 3098.8137 3141.2767 3144.4241 3146.0926 3166.1553 3171.1654 3458.0359 3545.9892 3702.1606 4.3077 3.8205 4.5180 3.0215 3.9214 2.8024 4.1723 3.5191 4.1905 2.4923 2.8750 2.9681 2.1177 4.3155 1.4129 3.9655 1.9169 3.3680 6.0890 1.2666 1.3006 3.5139 2.1429 3.2832 2.6205 2.6525 3.9226 2.4730 3.2468 3.0216 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