Gaussian 09 GINC-KIMIK2027 CBGUSER 000211531 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.7072999999997 0 1 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9954.inp" -scrdir="/scratch/" chk=000211531.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 000211531 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 14 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 24 42 25 43 26 44 27 45 27 46 28 47 28 48 49 50 1.7279 1.4423 1.4425 1.2164 1.496 1.4997 1.4991 1.3425 1.4987 1.4449 1.3319 1.5445 1.1101 1.1144 1.5371 1.1116 1.1108 1.5373 1.1118 1.1111 1.1157 1.1132 1.1043 1.1038 1.1038 1.1043 1.4746 1.3618 1.4716 1.448 1.4808 1.0938 1.4044 1.4061 1.4046 1.4032 1.396 1.3966 1.0925 1.3966 1.0893 1.3978 1.0899 1.3977 1.09 1.3993 1.0899 1.3993 1.0891 1.3982 1.0892 1.0897 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 1 1 17 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 112.3056 111.3034 111.5537 110.1228 115.1479 125.0906 119.7298 118.9999 105.856 113.6625 111.57 110.6339 108.9657 106.141 108.4224 112.9502 108.4627 109.7001 109.9854 107.2939 108.426 108.3268 112.9975 109.7768 109.8056 107.4695 110.1244 108.0982 109.9278 110.0485 111.0539 107.5069 110.5093 108.9857 102.4348 111.7798 112.2547 110.4565 110.6543 102.4146 108.9596 112.2173 111.7269 110.4536 117.9978 127.9919 114.0045 120.2438 117.1461 122.6099 122.0707 117.8055 120.1223 119.5594 122.0283 118.4108 121.4604 120.4911 118.0474 119.5359 120.3681 120.0957 119.7579 118.1992 122.0393 120.4761 119.3376 120.1761 119.7302 120.2151 120.0521 119.7522 119.9653 120.2815 118.9384 120.411 120.6501 120.3854 119.6913 119.9219 120.2279 119.8185 119.9535 120.2105 119.7761 120.0133 120.1039 119.7981 120.0969 119.9816 119.9809 120.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 1 1 17 17 17 17 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 1 23 1 23 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 50 58.6528 -64.5524 178.4248 -58.5447 -178.3299 64.6717 100.6283 -21.0007 -140.9745 -135.9322 102.4388 -17.5349 -176.5989 61.6053 -57.1927 59.1493 -62.6465 178.5556 176.9279 57.8464 -61.1088 -58.9651 -178.0465 62.9982 -179.4348 -1.499 105.0443 -134.6998 -17.6271 -73.0108 47.2452 164.3178 179.5004 0.3086 -2.6514 178.1568 1.1159 -179.3201 -174.5926 66.3354 -52.5859 -51.0352 -170.1071 70.9716 65.2931 -53.7788 -172.7001 -57.9614 63.6069 -171.6319 65.805 -172.6268 -47.8656 -176.4068 -54.8386 69.9227 57.674 171.3862 -63.926 175.8378 -70.45 54.2377 -66.2212 47.4911 172.1788 -177.8024 2.3497 1.292 -178.5559 -1.6672 177.8845 178.1721 -2.2762 128.7111 -50.8943 -51.133 129.2617 0.4616 -179.1063 -179.0925 1.3396 -130.3914 49.8135 49.1814 -130.6136 -1.2533 179.4514 178.3613 -0.934 -179.2784 1.8857 1.103 -177.7329 -179.3582 1.2263 0.4374 -178.9781 179.3363 -1.0343 -0.4576 179.1717 -179.1568 0.5727 0.149 179.8786 -0.5065 179.9195 178.3196 -1.2544 -0.0976 -179.9424 179.3188 -0.5259 0.1381 -179.9562 -179.4901 0.4156 0.4813 -179.8982 -179.2475 0.3729 -0.3053 -179.9246 179.2677 -0.3516 -0.2213 179.9323 179.6233 -0.2232 0.201 -179.9527 -179.7045 0.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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= 23436 NPrTT= 118994 LenC2= 18551 LenP2D= 55638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00333 0.00395 0.00578 0.00722 0.00754 0.00925 0.01061 0.01198 0.01249 0.01570 0.01624 0.01648 0.01747 0.01819 0.01883 0.02000 0.02042 0.02050 0.02077 0.02082 0.02093 0.02103 0.02106 0.02108 0.02108 0.02112 0.02118 0.02119 0.02122 0.02128 0.02133 0.02208 0.02753 0.03112 0.04144 0.04289 0.04364 0.04509 0.04969 0.05059 0.05321 0.05419 0.05458 0.05742 0.06212 0.06269 0.08495 0.08643 0.08775 0.08876 0.08992 0.09128 0.10816 0.11608 0.11713 0.12578 0.13002 0.13250 0.15193 0.15609 0.15664 0.15981 0.15999 0.16000 0.16000 0.16001 0.16006 0.16012 0.16053 0.16133 0.18470 0.19743 0.21251 0.21665 0.21991 0.22002 0.22007 0.22342 0.22810 0.23501 0.23734 0.24640 0.24706 0.24984 0.25030 0.25098 0.25326 0.25465 0.26409 0.27528 0.27755 0.28226 0.28851 0.30434 0.31684 0.32004 0.32097 0.32221 0.32366 0.32418 0.32450 0.32496 0.32530 0.32662 0.32946 0.33217 0.33220 0.33269 0.33283 0.33855 0.34353 0.34544 0.34735 0.34817 0.34828 0.34843 0.34872 0.34911 0.34924 0.34966 0.35070 0.35842 0.36484 0.36973 0.38016 0.38176 0.38797 0.41565 0.41638 0.41679 0.43851 0.45051 0.45327 0.45616 0.45795 0.46087 0.46211 0.47843 0.48914 0.52226 0.54785 0.56397 0.89454 RFO step: Lambda=-6.23213863D-08. 1 2 3 0.00101470 0.00000119 0.00000000 0.00000052 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.47443 2.78204 2.78452 2.40629 2.78992 2.80642 2.80711 2.59064 2.80041 2.70883 2.55572 2.93026 2.11124 2.08696 2.90610 2.11511 2.09029 2.90565 2.08969 2.11420 2.07972 2.07994 2.10040 2.08368 2.08334 2.10018 2.78750 2.62687 2.80903 2.71689 2.81123 2.06296 2.68827 2.69612 2.68666 2.68717 2.66030 2.66088 2.06459 2.66738 2.07041 2.66264 2.06758 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1.94040 1.91551 1.94016 1.84155 1.91369 1.94168 1.90943 1.91638 2.08439 2.21000 1.98880 2.07075 2.07542 2.13682 2.11348 2.03390 2.13580 2.12668 2.08247 2.07371 2.16782 2.08547 2.02973 2.11292 2.09854 2.07168 2.12437 2.01581 2.14181 2.12683 2.06085 2.09546 2.10422 2.10210 2.07646 2.10533 2.07079 2.10706 2.08373 2.08991 2.10950 2.09600 2.08796 2.09919 2.09991 2.08779 2.09545 2.09983 2.08959 2.09375 2.08786 2.08761 2.10765 2.08536 2.09833 2.09949 1.01252 -1.10372 3.11746 -1.01890 -3.12581 1.09459 1.48028 -0.64808 -2.73160 -2.57551 1.57932 -0.50420 -3.02918 1.14310 -0.93291 0.99678 -1.11412 3.09305 3.03091 0.94191 -1.14229 -0.99975 -3.08876 1.11023 -3.10880 -0.03487 1.67983 -2.51200 -0.43736 -1.40058 0.69076 2.76540 -3.11066 0.02980 -0.03869 3.10176 0.00410 -3.13522 -3.05117 1.14247 -0.98048 -0.88894 -2.97849 1.18175 1.15018 -0.93937 -3.06231 -1.00680 1.11150 -3.05208 1.12447 -3.04042 -0.92081 -3.10736 -0.98906 1.13055 1.01586 3.06271 -1.10012 3.09985 -1.13649 0.98386 -1.12332 0.92353 3.04388 -3.13751 -0.01710 0.00532 3.12573 -0.03293 3.08096 3.13064 -0.03866 2.42729 -0.73386 -0.73633 2.38571 0.02930 -3.08472 -3.11470 0.05446 -2.77732 0.35349 0.36658 -2.78579 -0.09587 3.10062 3.06470 -0.02198 -3.09368 0.05838 0.02988 -3.10125 3.13944 0.02853 0.00846 -3.10245 -3.13823 0.00448 -0.00716 3.13555 -3.09039 0.04142 -0.00054 3.13127 -0.01543 3.13435 3.11550 -0.01791 -0.00262 -3.13573 3.10874 -0.02437 0.00000 -3.13599 3.14045 0.00447 0.01628 -3.13856 -3.11542 0.01294 -0.00851 -3.13671 3.12484 -0.00336 -0.00465 3.13942 3.12842 -0.01069 0.00596 -3.13812 -3.14126 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.006490 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375682e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 19 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 24 42 25 43 26 44 27 45 27 46 28 47 28 48 49 50 1.8386 1.4722 1.4735 1.2734 1.4764 1.4851 1.4855 1.3709 1.4819 1.4335 1.3524 1.5506 1.1172 1.1044 1.5378 1.1193 1.1061 1.5376 1.1058 1.1188 1.1005 1.1007 1.1115 1.1026 1.1025 1.1114 1.4751 1.3901 1.4865 1.4377 1.4876 1.0917 1.4226 1.4267 1.4217 1.422 1.4078 1.4081 1.0925 1.4115 1.0956 1.409 1.0941 1.412 1.0935 1.4132 1.0946 1.4135 1.0955 1.4157 1.0957 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 1 1 17 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 109.5751 113.4041 113.9203 110.5896 114.7689 127.0665 118.0555 117.3457 110.5195 112.3203 109.0749 108.9801 108.0742 107.7446 109.9745 111.1002 109.6284 109.1401 109.2291 107.7201 109.6651 108.9253 111.7316 109.3945 108.9348 108.1514 111.2819 108.6582 106.6245 108.8444 111.1022 110.2923 111.1473 109.704 105.4864 109.5031 111.1775 109.7523 111.161 105.5144 109.6448 111.2486 109.4044 109.8021 119.4231 126.6261 113.9508 118.6405 118.9185 122.4294 121.0973 116.5368 122.3658 121.8504 119.3203 118.8107 124.2055 119.4933 116.292 121.0615 120.2365 118.6992 121.7196 115.4941 122.7179 121.8599 118.0779 120.0595 120.5624 120.4419 118.9727 120.6265 118.648 120.7254 119.3905 119.7421 120.865 120.0928 119.6298 120.2758 120.3162 119.6219 120.0601 120.3113 119.7236 119.9644 119.6237 119.6109 120.7611 119.4821 120.2248 120.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 1 1 17 17 17 17 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 2 2 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 1 23 1 23 24 42 24 42 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 58.0186 -63.2305 178.6232 -58.388 -179.1031 62.7065 84.8899 -37.0517 -156.4292 -147.4345 90.6238 -28.7536 -173.5105 65.5463 -53.3998 57.1021 -63.8411 177.2128 173.6158 53.925 -65.494 -57.2736 -176.9645 63.6166 -178.1044 -2.0064 96.1669 -144.0052 -25.1344 -80.3055 39.5224 158.3932 -178.2012 1.739 -2.2161 177.7241 0.2168 -179.6309 -174.8615 65.4212 -56.2135 -50.9747 -170.6921 67.6732 65.8506 -53.8668 -175.5015 -57.6753 63.6915 -174.8616 64.4385 -174.1948 -52.7479 -178.0277 -56.661 64.7859 58.2006 175.4757 -63.0348 177.6039 -65.1211 56.3684 -64.366 52.909 174.3985 -179.7888 -0.9918 0.2761 179.0732 -1.8802 176.5307 179.3673 -2.2218 139.0611 -42.08 -42.1897 136.6691 1.6978 -176.721 -178.4636 3.1176 -159.1303 20.2516 21.0241 -159.594 -5.5009 177.642 175.6069 -1.2502 -177.2448 3.3489 1.7025 -177.7038 179.8738 1.636 0.4826 -177.7552 -179.8038 0.2584 -0.4074 179.6548 -177.0701 2.3682 -0.0318 179.4066 -0.8829 179.5847 178.5119 -1.0205 -0.1499 -179.6601 178.1135 -1.3967 -0.0012 -179.6777 179.9353 0.2588 0.9249 -179.8256 -178.507 0.7425 -0.4801 -179.7208 179.0492 -0.1915 -0.2649 179.8746 179.2431 -0.6174 0.3403 -179.7993 -179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.510595 0.000000 4.877361 7.060640 0.000000 7.909249 2.853426 4.337010 0.000000 5.002465 6.596529 2.284207 3.765497 0.000000 5.001862 7.219605 3.534326 4.530014 1.342545 0.000000 6.418996 4.264357 3.149863 1.496038 2.494881 3.355328 0.000000 8.552445 2.448744 5.582352 1.499660 4.538707 4.929370 2.473317 0.000000 8.496193 2.451284 4.804273 1.499105 4.862042 5.795191 2.476545 2.458286 0.000000 6.328971 5.225144 2.769059 2.426155 1.498709 2.399718 1.544499 3.315260 3.636349 0.000000 10.062574 1.442265 6.779221 2.463472 5.878891 6.298134 3.810937 1.537127 2.873780 4.516197 0.000000 10.016163 1.442543 6.172317 2.463249 6.126956 6.980874 3.813225 2.871790 1.537333 4.752404 2.395908 0.000000 4.201036 7.379245 1.216413 4.543964 1.444910 2.473971 3.187190 5.557833 5.308927 2.545914 6.883588 6.690611 0.000000 3.040105 8.730247 2.421272 5.901850 2.448662 2.827556 4.474997 6.777246 6.688646 3.845273 8.176703 8.106407 1.474646 0.000000 4.166871 8.480958 4.028223 5.777705 2.304420 1.331941 4.494094 6.170963 6.965555 3.640025 7.580813 8.225558 2.819139 2.428290 0.000000 3.043991 9.202771 3.608473 6.404082 2.752244 2.432842 4.992494 7.031696 7.389862 4.249679 8.470213 8.763424 2.460081 1.361792 1.447967 0.000000 2.714202 9.710349 2.916400 6.934728 3.793039 4.298359 5.523536 7.936471 7.495882 5.056526 9.311396 8.949534 2.514069 1.471624 3.804785 2.485997 0.000000 4.870197 9.336501 5.507452 6.800608 3.649428 2.409770 5.631123 6.927771 8.085129 4.802109 8.296923 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7.191428 3.630015 4.517331 1.370910 0.000000 6.819357 4.316044 3.268482 1.476364 2.503713 3.298969 0.000000 9.051789 2.483115 5.618707 1.485095 4.477735 4.804721 2.475272 0.000000 8.847164 2.484192 5.026205 1.485457 4.938194 5.763759 2.482874 2.442068 0.000000 6.626540 5.300125 2.763518 2.487771 1.481911 2.403694 1.550627 3.228776 3.761995 0.000000 10.543233 1.472191 6.780590 2.476046 5.849762 6.235870 3.815740 1.537844 2.873080 4.479697 0.000000 10.368845 1.473507 6.300521 2.471450 6.200130 6.987881 3.817005 2.868649 1.537604 4.867582 2.406692 0.000000 4.495921 7.472108 1.273355 4.572662 1.433451 2.510600 3.234940 5.542949 5.435330 2.499804 6.863334 6.773618 0.000000 3.244913 8.808039 2.457328 5.917159 2.438728 2.870083 4.502116 6.775497 6.761829 3.807823 8.172239 8.157354 1.475083 0.000000 4.319021 8.468316 4.124667 5.772730 2.326329 1.352428 4.454554 6.091233 6.927432 3.648656 7.552274 8.229167 2.857033 2.471562 0.000000 3.168614 9.210881 3.666362 6.382428 2.724773 2.429945 4.960990 6.973166 7.375931 4.205438 8.433610 8.761666 2.464516 1.390079 1.437716 0.000000 2.855589 9.870937 2.966797 7.002826 3.810871 4.356554 5.621293 8.012020 7.659010 5.047547 9.364374 9.064785 2.550703 1.486476 3.848149 2.521528 0.000000 4.962526 9.255597 5.609602 6.765509 3.674371 2.416585 5.554501 6.804443 7.970482 4.815933 8.242726 9.213146 4.344059 3.840083 1.487641 2.563202 5.084301 0.000000 1.838587 10.864234 4.222434 8.046411 4.945287 5.290885 6.622695 9.018812 8.601226 6.231546 10.424054 10.067198 3.787239 2.571153 4.545271 3.147392 1.422569 5.546647 0.000000 4.147166 10.154447 2.949590 7.329229 4.412232 5.206892 6.088213 8.471817 7.917242 5.417930 9.695310 9.217089 3.041675 2.516620 4.910733 3.694429 1.426724 6.213365 2.420178 0.000000 4.553341 10.463973 6.505334 7.978444 4.838068 3.699173 6.700046 8.047455 9.088431 6.084697 9.517803 10.398773 5.240880 4.399685 2.533154 3.023571 5.366351 1.421718 5.473647 6.615049 0.000000 6.372672 9.021331 6.394679 6.787024 4.200187 2.840538 5.799088 6.543391 8.100631 5.011441 7.867551 9.183411 5.187096 4.978618 2.523024 3.823787 6.319256 1.421991 6.907126 7.339005 2.446425 0.000000 2.755055 11.975788 5.167825 9.191164 6.230211 6.662880 7.811794 10.252407 9.634192 7.448706 11.615128 11.078132 4.968898 3.865084 5.925858 4.507412 2.484028 6.890962 1.407769 2.817156 6.719173 8.258537 0.000000 4.635994 11.333063 4.181392 8.566425 5.809866 6.592551 7.361112 9.771807 9.026513 6.775579 10.961826 10.308153 4.418865 3.823072 6.208463 4.902536 2.477709 7.437948 2.801460 1.408079 7.680261 8.621627 2.441998 0.000000 5.712261 11.344645 7.884154 9.027491 6.097881 4.857173 7.835852 8.915895 10.167134 7.243403 10.339500 11.419714 6.614926 5.806502 3.827472 4.424646 6.743010 2.460581 6.765698 7.981270 1.411517 2.822495 7.945957 9.007084 0.000000 7.243166 10.028601 7.790954 7.992667 5.603576 4.238497 7.079224 7.585217 9.293061 6.367207 8.843437 10.323946 6.570278 6.254221 3.818959 5.003429 7.520956 2.459426 7.967228 8.588482 2.822745 1.409006 9.281195 9.819605 2.443709 0.000000 4.087764 12.197660 5.153628 9.429059 6.596414 7.223936 8.141635 10.597951 9.833627 7.686292 11.865819 11.194627 5.226244 4.355006 6.641416 5.235863 2.869812 7.734610 2.434446 2.444410 7.728282 9.032126 1.411985 1.413162 8.993919 10.133511 0.000000 6.969003 11.153705 8.454169 9.041546 6.424815 5.080420 8.008706 8.718403 10.267032 7.371482 10.042870 11.393394 7.191145 6.609284 4.335527 5.252802 7.710064 2.847916 7.913220 8.877393 2.450408 2.450081 9.150190 9.997862 1.413481 1.415681 10.122971 0.000000 6.472875 4.642315 3.874118 2.163488 2.682793 3.061877 1.117221 2.623019 3.034365 2.186210 4.117978 4.385975 3.540535 4.547426 4.107561 4.754585 5.745673 5.025433 6.581013 6.449443 6.086750 5.264074 7.841958 7.731904 7.146541 6.458444 8.357911 7.315764 0.000000 6.421626 4.795875 2.718243 2.113046 2.780854 3.811713 1.104371 3.383156 2.529769 2.164869 4.576894 3.993238 2.994305 4.259251 4.778819 4.973135 5.145998 6.020632 6.097148 5.524034 7.045874 6.482334 7.180080 6.697669 8.273500 7.797099 7.449305 8.611730 1.794406 0.000000 8.920680 2.772055 6.071939 2.157560 4.831066 4.988571 2.806736 1.119269 2.748439 3.811608 2.178636 3.310496 5.889021 6.990133 6.166549 7.081629 8.231371 6.754907 9.101002 8.841743 7.889169 6.513598 10.358105 10.130858 8.686970 7.459009 10.832976 8.502280 2.520526 3.642565 0.000000 8.898445 3.429754 5.580313 2.129007 4.084893 4.207458 2.684521 1.106132 3.401940 2.910953 2.170015 3.858361 5.323130 6.485760 5.515894 6.532578 7.819610 6.117568 8.871142 8.311069 7.424481 5.707900 10.154775 9.665326 8.232281 6.724770 10.516238 7.933219 2.770113 3.747423 1.797204 0.000000 8.528768 3.431923 4.483420 2.120129 4.909204 5.930359 2.686985 3.395745 1.105817 3.853042 3.859670 2.171705 5.116509 6.451700 7.013026 7.250557 7.171337 8.195975 8.113111 7.291852 9.269836 8.484922 9.037599 8.305100 10.442462 9.750512 9.130832 10.666977 3.415944 2.290737 3.760838 4.229610 0.000000 8.711445 2.768989 5.503778 2.165396 5.295191 5.978474 2.824789 2.755839 1.118788 4.307524 3.313646 2.175391 5.792061 6.986700 7.050139 7.512144 7.877691 8.002390 8.672756 8.288882 9.017729 8.168907 9.719255 9.378930 10.047581 9.291481 10.049982 10.179319 2.981301 2.826311 2.588833 3.772340 1.801485 0.000000 7.069803 5.468116 2.463041 2.769926 2.109685 3.246100 2.172107 3.745753 3.875875 1.100541 4.740323 4.836001 2.635061 4.058266 4.378907 4.705943 5.098377 5.635872 6.394068 5.170791 6.889722 5.870146 7.489405 6.465775 8.091867 7.242278 7.522408 8.251832 3.085974 2.440135 4.507810 3.525084 3.747340 4.630644 0.000000 7.305456 5.222429 3.785231 2.731377 2.083457 2.430468 2.201097 2.962024 4.183563 1.100656 4.147964 5.075441 3.361419 4.506790 3.769827 4.627176 5.850706 4.676407 7.025278 6.267069 6.044761 4.557472 8.290752 7.651614 7.060753 5.837605 8.566830 6.980514 2.585275 3.089995 3.609143 2.296307 4.506582 4.727162 1.806329 0.000000 10.847875 2.122769 6.703477 2.754593 5.891459 6.372495 4.090490 2.177540 3.288582 4.444339 1.111484 2.681852 6.869104 8.236425 7.721320 8.564280 9.401460 8.475836 10.559992 9.592914 9.814140 8.078324 11.717836 10.847952 10.671217 9.100081 11.853114 10.357109 4.615060 4.824489 3.098364 2.480577 4.078896 4.003195 4.483189 4.064295 0.000000 11.200252 2.061560 7.711068 3.440140 6.553679 6.745837 4.652565 2.192244 3.854080 5.259531 1.102638 3.333949 7.675892 8.915829 8.034688 9.038504 10.176104 8.552313 11.203484 10.587306 9.809620 8.023193 12.440772 11.885659 10.503619 8.858127 12.759370 10.078860 4.763491 5.495528 2.482659 2.554456 4.891916 4.098209 5.629671 4.767147 1.810960 0.000000 10.924584 2.062927 6.983722 3.437626 7.086462 7.909848 4.658696 3.853481 2.192791 5.821628 3.333791 1.102459 7.542241 8.896850 9.104687 9.561613 9.705739 10.108799 10.636209 9.833618 11.239855 10.139087 11.578432 10.843369 12.273035 11.272134 11.680948 12.295538 5.161701 4.657997 4.101154 4.892894 2.559700 2.480927 5.768591 6.113281 3.666479 4.113156 0.000000 10.666170 2.123076 6.195533 2.741906 6.240141 7.120797 4.083345 3.274698 2.175968 4.836544 2.676842 1.111369 6.768600 8.212972 8.393662 8.887846 9.086835 9.438754 10.190365 9.088002 10.685148 9.389515 11.163428 10.160957 11.740509 10.573854 11.154952 11.697642 4.854474 4.250764 3.992472 4.068657 2.479303 3.095001 4.578188 5.022151 2.469642 3.665111 1.811273 0.000000 2.721786 10.268216 4.584754 7.455393 3.814638 3.399405 6.023450 8.015499 8.421726 5.294932 9.489696 9.827425 3.459432 2.147158 2.184381 1.091670 2.738923 2.777073 2.933709 3.967507 2.717793 4.143386 4.189206 4.967551 4.045137 5.110858 5.060688 5.078013 5.754068 6.000198 8.070640 7.557504 8.280038 8.508287 5.778150 5.679053 9.637742 10.063645 10.608028 9.971120 0.000000 5.017241 9.560368 2.426963 6.769441 4.022400 4.966197 5.644249 7.929871 7.412941 4.836101 9.062707 8.615284 2.734618 2.693847 4.913838 3.919727 2.167138 6.284953 3.409272 1.092534 6.898124 7.256142 3.909418 2.171971 8.265702 8.564663 3.434674 9.017674 6.161002 5.139525 8.420177 7.744175 6.787509 7.914491 4.418468 5.660671 8.859615 9.976781 9.277175 8.380730 4.402152 0.000000 3.569088 10.829104 6.302444 8.243123 4.976115 4.053468 6.873074 8.479103 9.245777 6.334426 9.987166 10.634915 5.085844 4.020591 2.764306 2.720928 4.746878 2.190907 4.626724 6.060150 1.095615 3.446222 5.807648 7.007629 2.165862 3.917852 6.902426 3.434853 6.287963 7.049964 8.309262 7.957752 9.315024 9.145110 7.076488 6.477634 10.295328 10.364721 11.418628 10.933515 2.129799 6.499164 0.000000 6.916332 8.199465 6.064153 6.042040 3.775303 2.503827 5.199699 5.728138 7.425277 4.324352 6.976340 8.404041 4.952474 5.047732 2.715207 4.109294 6.473668 2.170473 7.250290 7.358444 3.432913 1.094114 8.616545 8.704461 3.916550 2.181211 9.268466 3.445726 4.779111 5.993235 5.816978 4.813894 7.858329 7.590290 5.158152 3.703161 7.115541 7.127458 9.401855 8.547366 4.654791 7.119361 4.346121 0.000000 2.832565 12.761404 6.150922 10.017034 7.100555 7.428661 8.619406 11.042158 10.411077 8.347047 12.434958 11.883706 5.900759 4.738740 6.595920 5.203202 3.464178 7.419009 2.169108 3.910409 7.057649 8.823515 1.093527 3.439848 8.187404 9.747754 2.184890 9.472234 8.553405 7.981489 11.064458 10.965755 9.831415 10.406370 8.459763 9.176557 12.600239 13.233930 12.343364 12.034035 4.738308 5.002495 6.058690 9.280006 0.000000 5.730166 11.681689 4.637218 8.988744 6.444227 7.324860 7.893028 10.248559 9.403614 7.264518 11.341529 10.590368 5.071290 4.685006 7.051072 5.811091 3.461566 8.313276 3.896038 2.169100 8.634366 9.428774 3.436875 1.094644 9.958553 10.652323 2.180610 10.897373 8.384723 7.207816 10.695306 10.158715 8.616456 9.847144 6.801826 8.137943 11.138270 12.303682 11.103258 10.343617 5.932800 2.496578 8.010902 9.432614 4.351094 0.000000 5.809367 12.297540 8.639293 9.972001 7.000883 5.820099 8.739572 9.895887 11.053705 8.204721 11.338801 12.347065 7.384676 6.436255 4.704124 5.075393 7.201026 3.449348 7.017940 8.471339 2.172848 3.918000 8.086724 9.381076 1.095546 3.438721 9.211540 2.179333 8.021026 9.104735 9.616202 9.254860 11.295279 10.880336 9.041902 8.086497 11.702760 11.504775 13.165250 12.700105 4.507442 8.868782 2.483840 5.012027 8.188278 10.363571 0.000000 8.310424 10.067483 8.489941 8.259518 6.225799 4.888117 7.509879 7.680173 9.595173 6.793961 8.811750 10.498610 7.315597 7.144698 4.693462 5.956036 8.461818 3.449035 8.986335 9.468684 3.918416 2.171797 10.311050 10.733205 3.437878 1.095677 11.118351 2.180394 6.912729 8.329193 7.572127 6.755392 10.142139 9.619332 7.656795 6.113485 9.044759 8.707642 11.470856 10.729326 6.137548 9.359343 5.013508 2.511297 10.809199 11.524542 4.346502 0.000000 4.926169 13.145205 6.141405 10.417152 7.676950 8.318537 9.159735 11.621978 10.752724 8.733927 12.863667 12.091794 6.294105 5.449894 7.720878 6.306473 3.964772 8.780158 3.425835 3.440990 8.706772 10.088495 2.172689 2.186065 9.933175 11.161357 1.094987 11.097688 9.395370 8.422763 11.859768 11.569085 9.998631 10.966021 8.523972 9.628771 12.837710 13.777393 12.529816 12.035315 6.068612 4.345637 7.842276 10.344925 2.514089 2.525087 10.083984 12.155541 0.000000 7.880301 11.985915 9.549017 9.996543 7.502483 6.149523 9.015633 9.580412 11.219274 8.405203 10.856778 12.306241 8.286550 7.689679 5.431070 6.324212 8.756848 3.943459 8.898771 9.928841 3.443330 3.443113 10.098469 11.019632 2.181100 2.183812 11.099012 1.095547 8.290630 9.648022 9.321740 8.780045 11.664483 11.099487 9.294727 7.961567 11.191119 10.810888 13.205441 12.631196 6.087120 10.085266 4.337033 4.353084 10.362337 11.922679 2.513761 2.515550 12.049232 0.000000 0.1696009 0.0944623 0.0655135 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= 309 309 309 309 309 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 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= 23436 NPrTT= 118994 LenC2= 18467 LenP2D= 55286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 308 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.14629174088 -1623.85144224128 0.294849499604 -1624.38631507687 -0.534872835595 -1624.54653508167 -0.160220004798 -1624.61071329734 -0.064178215671 -1624.62445521192 -0.013741914579 -1624.62630281740 -0.001847605476 -1624.62649007899 -0.000187261596 -1624.62658149466 -0.000091415670 -1624.62658573364 -0.000004238979 -1624.62689482621 -0.000309092567 -1624.62690513530 -0.000010309097 -1624.62690035965 0.000004775656 -1624.62690578888 -0.000005429230 -1624.62690598326 -0.000000194378 -1624.62690598845 -0.000000005194 -1624.62690598914 -0.000000000691 -1624.62690598917 -0.000000000026 -1624.62690598924 -0.000000000072 -1624.62690599 19 1.618671538431e+03 -9.008720114218e+03 3.163755232959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07417105e+00 4.44315099e-01 -1.95954018e-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 7 6 6 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 0.001146222 0.029371228 0.039043945 0.015082050 -0.001538691 0.011820616 0.019193350 -0.075424498 -0.008510595 -0.003161449 -0.004005216 0.020135824 0.003291858 -0.005015256 -0.004499350 0.009735813 0.020714883 -0.003407718 0.001562167 -0.005668940 -0.010427429 -0.000955927 0.003275966 -0.013081784 -0.000559707 -0.003392981 -0.012334769 -0.009074818 -0.004680173 -0.004580730 0.002466591 0.008732960 0.006051406 0.000334733 -0.009477715 0.005832244 -0.010202406 0.065297045 0.003191114 0.007335847 -0.019578396 -0.004181436 -0.017420955 -0.002195053 0.004013188 0.007473652 0.026067275 0.000446505 0.004674606 0.002578053 -0.003372546 0.004645913 -0.011940465 -0.001333258 -0.005887544 -0.017705413 -0.019440636 0.005035354 -0.003115027 -0.006465601 -0.004642999 -0.003179504 0.002787763 0.005564785 0.000120681 -0.005106228 -0.005371800 -0.002015608 0.005505037 -0.000424558 -0.007634898 -0.009028716 -0.005936348 0.003586086 0.008583943 0.004461752 0.005697469 -0.007804161 -0.007109753 -0.007397558 0.000893456 -0.002718499 0.010472408 0.001681378 0.002532371 0.003118992 -0.000197726 0.004995125 0.003949188 -0.003462361 -0.000371093 -0.002854609 0.003067387 0.001209034 -0.001785260 0.000507097 0.001912091 0.002762074 0.000961950 0.000729499 0.002079724 0.003447303 0.000151677 0.002707076 0.008400135 -0.008890800 -0.003189062 0.005520577 -0.003304658 0.003677746 -0.004473112 -0.003809119 0.005689407 -0.003197674 -0.004812609 -0.004579860 -0.003713073 -0.003942513 -0.002516087 -0.004663943 0.000673497 -0.000878191 -0.000961556 0.000262951 0.000616770 -0.000298612 -0.001049278 -0.003399399 0.002997909 0.001457060 -0.002352134 -0.002145957 -0.001122580 0.000669482 0.002462331 -0.000407499 -0.002419699 -0.002428907 -0.002114668 0.001609525 0.003636066 0.001141571 0.003009555 -0.003165303 -0.002674494 -0.002544979 0.000856767 -0.001103499 0.004681082 0.000439240 0.075424498 0.011280293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1624.65087568277 -1624.65089351479 -0.000017832026 -1624.65089221819 0.000001296609 -1624.65089369976 -0.000001481571 -1624.65089372799 -0.000000028230 -1624.65089373438 -0.000000006399 -1624.65089373758 -0.000000003195 -1624.65089373756 0.000000000020 -1624.65089373763 -0.000000000068 -1624.65089374 9 1.617593675976e+03 -8.950941509546e+03 3.135396839681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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 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1.848287 2.105228 2.166705 2.266195 1.890929 2.100467 2.079751 2.478629 2.453731 2.472679 2.680408 2.273250 1.897486 2.079585 2.604281 2.665455 3.126250 1.839867 2.891023 2.257953 2.258031 2.265919 2.248752 2.524981 2.547062 2.332184 2.457060 2.525466 2.607657 2.718068 2.504137 2.478222 2.586375 2.760807 2.534983 2.587279 2.643943 2.613371 2.703102 2.821105 2.897121 2.857037 2.798554 2.817914 2.955717 2.831505 2.930632 2.815138 2.736191 2.795857 2.917308 2.819395 2.953628 2.948982 3.034844 2.850737 3.038831 3.007157 3.108878 3.002358 2.791994 2.778017 2.741589 2.832673 2.634299 2.675241 2.691519 2.814898 2.676773 2.733462 3.012322 2.720513 2.749326 2.785820 3.008391 2.929708 3.046014 2.641881 2.842869 2.823076 2.835333 2.807628 3.409139 2.846769 3.026673 3.545422 3.004140 3.329898 4.025459 3.477155 5.178988 5.229248 16.517458 16.575160 16.514758 34.884420 57.411900 57.406934 57.403882 57.407973 57.412847 57.410668 57.407673 57.406862 57.411563 57.402725 57.376523 57.400353 57.399162 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97476 1.00994 1.08793 0.93110 1.80296 1.79348 1.79105 0.22742 0.22814 0.22845 0.92463 0.80353 0.77178 0.96728 0.79866 0.75190 1.13243 0.85935 0.95018 0.90156 1.17649 0.97722 1.24638 0.40668 0.18111 0.41615 1.13251 0.85918 0.97027 0.86835 1.26863 1.04828 1.06190 0.42014 0.24774 0.39504 1.15937 0.83094 0.82731 0.74677 0.89422 0.93549 1.18783 0.06395 0.07005 0.37934 1.15936 0.83084 0.83828 0.73847 0.99920 0.92117 1.10004 0.17745 0.04215 0.39638 1.15994 0.82998 0.90138 0.81160 1.08337 0.89508 0.87460 0.17190 0.04696 0.26016 1.17433 0.81420 0.73441 0.63070 0.79424 0.95987 0.88076 0.01815 0.21146 0.13058 1.17433 0.81419 0.73434 0.60990 0.86876 0.83110 0.93689 0.05783 0.11071 0.20186 1.17433 0.81421 0.73487 0.60969 0.88360 0.86630 0.88460 0.08749 0.13666 0.16109 1.17434 0.81410 0.74124 0.62833 0.73756 0.98080 0.91488 0.05548 0.18543 0.13218 1.17441 0.81415 0.74445 0.61336 0.87353 0.83826 0.87468 0.11052 0.12672 0.14815 1.17441 0.81414 0.74484 0.61093 0.84980 0.77726 0.95864 0.09740 0.09702 0.18926 1.17446 0.81385 0.77930 0.28170 0.88874 0.83676 0.78420 0.08443 0.06004 0.17511 1.17433 0.81378 0.74799 0.49492 0.88810 0.92814 0.78695 -0.08546 -0.16887 0.24692 1.17431 0.81386 0.76121 0.41906 0.85730 0.93428 0.80550 0.04019 -0.05616 0.22722 1.17436 0.81379 0.75246 0.57968 0.94705 0.92252 0.74952 0.19186 0.00027 0.21695 1.17432 0.81382 0.75020 0.45052 0.85656 0.88669 0.86646 -0.03584 -0.04685 -0.16689 1.17435 0.81386 0.75404 0.45309 0.88628 0.89410 0.82441 -0.09777 -0.11415 0.06594 1.17451 0.81376 0.74176 0.74735 0.91086 0.80719 0.80380 0.15514 0.13412 0.04700 1.17441 0.81396 0.75781 0.56294 0.88577 0.84835 0.86759 0.14093 0.07996 0.21014 1.17437 0.81401 0.75074 0.56548 0.87159 0.93198 0.81054 0.17142 0.09002 0.19919 1.17438 0.81401 0.75276 0.55986 0.88427 0.91888 0.80810 0.19964 0.03904 0.22299 1.17438 0.81406 0.75321 0.52223 0.86873 0.85781 0.89109 0.13975 0.04513 0.17142 1.17440 0.81414 0.75454 0.52664 0.85837 0.88156 0.87113 0.06243 0.17017 0.13203 1.17441 0.81411 0.75418 0.53100 0.88156 0.91444 0.80906 0.16194 -0.00411 0.20935 1.17441 0.81412 0.75473 0.53009 0.87455 0.92738 0.80277 0.11105 0.05463 0.18663 1.17443 0.81414 0.75755 0.53538 0.87493 0.87059 0.85402 0.15055 0.14062 0.05183 1.17443 0.81415 0.75663 0.53215 0.86357 0.93914 0.79635 0.05935 0.14210 0.15920 0.51109 0.28680 0.51319 0.23470 0.50921 0.29190 0.51511 0.27907 0.51352 0.26615 0.50996 0.29691 0.50730 0.23953 0.51347 0.24848 0.51204 0.29534 0.51574 0.27021 0.51571 0.26994 0.51190 0.29472 0.51326 0.22071 0.51116 0.21447 0.51691 0.25013 0.51315 0.22339 0.51141 0.23101 0.51471 0.24880 0.51584 0.25484 0.51587 0.25541 0.51460 0.24726 0.51557 0.25274 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 N C C 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 -0.060852 -0.247537 -0.272047 -0.095279 -0.203348 -0.034970 -0.348709 -0.339905 -0.352839 -0.364342 -0.318222 -0.313718 0.121409 0.173181 0.023229 -0.348468 0.451007 0.345848 -0.335501 -0.341849 -0.379329 -0.373921 -0.237818 -0.245409 -0.245935 -0.230367 -0.224043 -0.237063 0.202112 0.252112 0.198895 0.205817 0.220335 0.193129 0.253170 0.238056 0.192626 0.214056 0.214358 0.193380 0.266030 0.274364 0.232961 0.263458 0.257578 0.236489 0.229319 0.228723 0.238139 0.231689 0.00000 -1.11949294e+00 4.72556349e-01 -3.07631956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8455 1.2011 -0.7819 3.1860 -173.5330 -153.5169 -171.5778 9.0119 -5.5593 0.2610 -7.3237 12.6923 -5.3686 9.0119 -5.5593 0.2610 -218.4521 38.3423 -51.8464 -28.0451 -37.0434 -25.5189 23.5064 -17.6716 -15.1747 -31.4032 -14568.2085 -6471.3547 -1015.8338 712.3145 5.4840 203.4909 38.0939 408.2089 -9.1493 -2843.4197 -2322.7786 -1403.7969 -15.5135 91.5160 79.0543 0 -1624.6508937 5.835E-9 1.674E-5 -5.4450118,9.4364304,-3.9914186,6.7001214,-4.1331752,0.1940806 C01 [X(C22H22Cl1N3O2)] -1.1194929 0.4725563 -0.307632 @ 0.000002513 0.000010139 0.000022300 -0.000004584 -0.000001009 -0.000003145 -0.000010425 -0.000048975 0.000002782 0.000014640 0.000008246 -0.000075356 0.000005424 0.000012445 -0.000000480 0.000022439 -0.000018091 0.000005264 -0.000038369 0.000009121 0.000015299 -0.000000761 -0.000004554 0.000023462 0.000018283 0.000014195 0.000023456 0.000020409 0.000022996 0.000007914 0.000003179 0.000002988 -0.000026085 0.000010610 -0.000025905 -0.000001246 -0.000054858 0.000045381 0.000004759 0.000043807 -0.000030094 -0.000003959 -0.000042504 0.000017610 -0.000016094 -0.000008646 -0.000003759 0.000016944 0.000000454 0.000035324 0.000012841 0.000027686 0.000015470 -0.000008798 0.000005594 -0.000006005 -0.000015571 0.000011961 0.000002688 0.000000805 -0.000012333 -0.000001530 0.000017892 0.000005483 -0.000010497 -0.000001185 -0.000011384 0.000030714 0.000060399 -0.000024166 -0.000003511 0.000029851 0.000001975 -0.000005442 0.000008438 -0.000001015 0.000006500 -0.000009065 0.000009507 -0.000016256 -0.000028103 0.000006176 0.000008757 -0.000011626 -0.000000485 -0.000017818 -0.000005529 -0.000008080 -0.000013368 0.000005178 -0.000001021 -0.000001570 -0.000023054 -0.000003343 0.000005610 -0.000006597 -0.000011543 -0.000012466 0.000005385 0.000000849 -0.000013805 -0.000015395 0.000012819 -0.000010874 0.000002566 -0.000018215 -0.000007826 -0.000006759 -0.000000415 -0.000002834 -0.000005333 0.000003444 -0.000006007 -0.000004826 0.000003542 0.000001159 -0.000004176 -0.000005335 -0.000008307 -0.000000943 0.000000052 0.000004165 0.000000609 0.000006431 -0.000003055 0.000006450 0.000009846 0.000011329 -0.000005528 -0.000000880 0.000002784 -0.000003542 0.000006053 0.000001632 0.000000764 -0.000008667 -0.000003209 0.000012432 0.000004644 0.000005834 -0.000003956 0.000003840 0.000000671 -0.000002840 -0.000002463 -0.000000691 0.000006646 0.000007831 0.000001705 -0.000003244 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211531 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.7072999999997 0 1 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15318.inp" -scrdir="/scratch/" chk=000211531-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 000211531 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 14 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000061 0.084224 0.024460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.857333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2573.3000413587 332 772 332 104 104 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 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.995628 0.000000 5.210104 7.209970 0.000000 8.284653 2.901909 4.402743 0.000000 5.287998 6.651929 2.338714 3.796457 0.000000 5.260531 7.191428 3.630014 4.517331 1.370910 0.000000 6.819358 4.316043 3.268483 1.476364 2.503713 3.298969 0.000000 9.051789 2.483115 5.618707 1.485094 4.477734 4.804720 2.475271 0.000000 8.847164 2.484192 5.026206 1.485456 4.938194 5.763759 2.482874 2.442068 0.000000 6.626540 5.300125 2.763518 2.487772 1.481910 2.403693 1.550628 3.228776 3.761996 0.000000 10.543234 1.472190 6.780590 2.476046 5.849762 6.235870 3.815740 1.537844 2.873080 4.479697 0.000000 10.368846 1.473507 6.300522 2.471451 6.200130 6.987881 3.817005 2.868650 1.537604 4.867583 2.406692 0.000000 4.495921 7.472108 1.273355 4.572662 1.433451 2.510599 3.234940 5.542948 5.435329 2.499803 6.863334 6.773618 0.000000 3.244915 8.808038 2.457327 5.917159 2.438728 2.870083 4.502117 6.775497 6.761829 3.807823 8.172239 8.157354 1.475083 0.000000 4.319022 8.468316 4.124667 5.772731 2.326329 1.352428 4.454554 6.091232 6.927432 3.648655 7.552274 8.229168 2.857033 2.471562 0.000000 3.168615 9.210880 3.666362 6.382428 2.724773 2.429945 4.960990 6.973165 7.375931 4.205438 8.433610 8.761667 2.464516 1.390080 1.437716 0.000000 2.855590 9.870937 2.966797 7.002827 3.810871 4.356554 5.621293 8.012020 7.659010 5.047547 9.364375 9.064786 2.550704 1.486476 3.848150 2.521528 0.000000 4.962527 9.255596 5.609602 6.765508 3.674370 2.416585 5.554501 6.804442 7.970481 4.815932 8.242725 9.213146 4.344059 3.840083 1.487641 2.563201 5.084301 0.000000 1.838587 10.864233 4.222433 8.046411 4.945286 5.290884 6.622695 9.018811 8.601226 6.231546 10.424053 10.067198 3.787238 2.571153 4.545271 3.147392 1.422569 5.546646 0.000000 4.147166 10.154447 2.949589 7.329229 4.412232 5.206892 6.088214 8.471816 7.917241 5.417930 9.695310 9.217089 3.041675 2.516620 4.910733 3.694429 1.426723 6.213365 2.420178 0.000000 4.553341 10.463972 6.505334 7.978444 4.838068 3.699173 6.700046 8.047455 9.088431 6.084696 9.517803 10.398773 5.240880 4.399686 2.533154 3.023570 5.366352 1.421718 5.473647 6.615049 0.000000 6.372672 9.021331 6.394679 6.787025 4.200188 2.840539 5.799089 6.543391 8.100631 5.011441 7.867551 9.183412 5.187097 4.978618 2.523024 3.823787 6.319257 1.421991 6.907126 7.339005 2.446425 0.000000 2.755054 11.975788 5.167824 9.191165 6.230210 6.662879 7.811794 10.252407 9.634192 7.448706 11.615128 11.078132 4.968898 3.865084 5.925857 4.507412 2.484027 6.890961 1.407769 2.817156 6.719173 8.258537 0.000000 4.635994 11.333062 4.181392 8.566426 5.809866 6.592551 7.361113 9.771807 9.026513 6.775579 10.961826 10.308154 4.418866 3.823072 6.208463 4.902536 2.477709 7.437948 2.801461 1.408079 7.680262 8.621628 2.441999 0.000000 5.712261 11.344645 7.884154 9.027492 6.097882 4.857174 7.835853 8.915895 10.167135 7.243402 10.339501 11.419714 6.614926 5.806503 3.827472 4.424646 6.743010 2.460582 6.765697 7.981270 1.411517 2.822495 7.945957 9.007084 0.000000 7.243166 10.028602 7.790955 7.992668 5.603577 4.238498 7.079225 7.585218 9.293062 6.367207 8.843438 10.323948 6.570278 6.254222 3.818959 5.003429 7.520956 2.459427 7.967228 8.588482 2.822745 1.409006 9.281195 9.819605 2.443709 0.000000 4.087764 12.197660 5.153628 9.429060 6.596415 7.223936 8.141636 10.597951 9.833628 7.686293 11.865820 11.194627 5.226244 4.355007 6.641416 5.235864 2.869812 7.734610 2.434447 2.444410 7.728283 9.032127 1.411985 1.413163 8.993920 10.133512 0.000000 6.969004 11.153704 8.454170 9.041546 6.424816 5.080421 8.008706 8.718402 10.267032 7.371482 10.042870 11.393394 7.191145 6.609284 4.335527 5.252802 7.710065 2.847917 7.913221 8.877394 2.450408 2.450080 9.150190 9.997862 1.413481 1.415681 10.122972 0.000000 6.472876 4.642315 3.874118 2.163489 2.682793 3.061876 1.117221 2.623019 3.034365 2.186210 4.117979 4.385975 3.540534 4.547426 4.107560 4.754585 5.745673 5.025432 6.581013 6.449443 6.086749 5.264073 7.841957 7.731904 7.146540 6.458445 8.357912 7.315763 0.000000 6.421626 4.795875 2.718243 2.113046 2.780855 3.811713 1.104371 3.383155 2.529769 2.164869 4.576894 3.993238 2.994305 4.259250 4.778819 4.973135 5.145999 6.020632 6.097147 5.524034 7.045874 6.482334 7.180080 6.697669 8.273501 7.797100 7.449306 8.611730 1.794406 0.000000 8.920680 2.772054 6.071940 2.157560 4.831066 4.988571 2.806736 1.119269 2.748439 3.811609 2.178636 3.310497 5.889020 6.990133 6.166550 7.081629 8.231371 6.754907 9.101001 8.841743 7.889169 6.513599 10.358105 10.130858 8.686971 7.459010 10.832976 8.502280 2.520527 3.642566 0.000000 8.898445 3.429754 5.580313 2.129006 4.084893 4.207458 2.684520 1.106132 3.401939 2.910953 2.170015 3.858361 5.323130 6.485760 5.515894 6.532577 7.819610 6.117568 8.871142 8.311069 7.424481 5.707900 10.154774 9.665326 8.232281 6.724770 10.516239 7.933219 2.770112 3.747423 1.797204 0.000000 8.528768 3.431922 4.483420 2.120129 4.909204 5.930359 2.686985 3.395744 1.105817 3.853043 3.859670 2.171705 5.116508 6.451700 7.013026 7.250556 7.171337 8.195974 8.113110 7.291852 9.269835 8.484923 9.037599 8.305101 10.442462 9.750512 9.130833 10.666977 3.415944 2.290737 3.760837 4.229610 0.000000 8.711445 2.768989 5.503778 2.165396 5.295190 5.978473 2.824788 2.755839 1.118788 4.307525 3.313646 2.175391 5.792060 6.986700 7.050139 7.512144 7.877691 8.002389 8.672755 8.288881 9.017728 8.168906 9.719254 9.378930 10.047580 9.291482 10.049982 10.179318 2.981300 2.826311 2.588832 3.772339 1.801484 0.000000 7.069805 5.468116 2.463042 2.769926 2.109686 3.246100 2.172108 3.745752 3.875875 1.100541 4.740323 4.836001 2.635061 4.058266 4.378907 4.705943 5.098378 5.635872 6.394068 5.170792 6.889723 5.870146 7.489405 6.465775 8.091868 7.242278 7.522409 8.251833 3.085974 2.440135 4.507810 3.525084 3.747341 4.630644 0.000000 7.305457 5.222428 3.785231 2.731376 2.083457 2.430468 2.201097 2.962023 4.183562 1.100655 4.147963 5.075441 3.361419 4.506790 3.769827 4.627176 5.850706 4.676407 7.025277 6.267069 6.044761 4.557473 8.290752 7.651615 7.060754 5.837605 8.566830 6.980514 2.585274 3.089994 3.609142 2.296306 4.506581 4.727161 1.806329 0.000000 10.847876 2.122769 6.703477 2.754593 5.891459 6.372495 4.090491 2.177540 3.288582 4.444340 1.111484 2.681853 6.869104 8.236425 7.721320 8.564280 9.401461 8.475836 10.559992 9.592915 9.814140 8.078325 11.717836 10.847952 10.671218 9.100082 11.853114 10.357109 4.615061 4.824489 3.098364 2.480578 4.078896 4.003196 4.483188 4.064295 0.000000 11.200253 2.061559 7.711068 3.440140 6.553679 6.745837 4.652565 2.192245 3.854080 5.259531 1.102638 3.333949 7.675892 8.915829 8.034688 9.038504 10.176105 8.552313 11.203484 10.587306 9.809620 8.023193 12.440772 11.885660 10.503619 8.858128 12.759370 10.078861 4.763492 5.495528 2.482659 2.554456 4.891916 4.098209 5.629671 4.767147 1.810961 0.000000 10.924585 2.062928 6.983722 3.437626 7.086462 7.909848 4.658696 3.853482 2.192791 5.821629 3.333791 1.102458 7.542241 8.896850 9.104687 9.561613 9.705740 10.108799 10.636209 9.833618 11.239855 10.139087 11.578432 10.843369 12.273036 11.272135 11.680948 12.295539 5.161702 4.657997 4.101155 4.892894 2.559700 2.480928 5.768591 6.113281 3.666479 4.113156 0.000000 10.666171 2.123076 6.195533 2.741906 6.240141 7.120797 4.083345 3.274698 2.175968 4.836544 2.676842 1.111369 6.768600 8.212972 8.393662 8.887846 9.086835 9.438753 10.190365 9.088001 10.685148 9.389515 11.163428 10.160957 11.740509 10.573855 11.154953 11.697642 4.854475 4.250765 3.992472 4.068657 2.479304 3.095002 4.578187 5.022150 2.469641 3.665111 1.811273 0.000000 2.721786 10.268216 4.584753 7.455394 3.814638 3.399405 6.023450 8.015498 8.421726 5.294932 9.489696 9.827426 3.459432 2.147158 2.184381 1.091670 2.738923 2.777073 2.933709 3.967507 2.717794 4.143386 4.189206 4.967551 4.045137 5.110859 5.060688 5.078014 5.754067 6.000197 8.070640 7.557504 8.280037 8.508287 5.778150 5.679053 9.637742 10.063645 10.608029 9.971120 0.000000 5.017242 9.560367 2.426962 6.769442 4.022400 4.966197 5.644249 7.929871 7.412941 4.836101 9.062707 8.615285 2.734619 2.693846 4.913838 3.919727 2.167138 6.284953 3.409272 1.092534 6.898125 7.256142 3.909419 2.171971 8.265703 8.564663 3.434675 9.017674 6.161002 5.139525 8.420177 7.744175 6.787509 7.914490 4.418468 5.660671 8.859615 9.976782 9.277175 8.380729 4.402152 0.000000 3.569088 10.829104 6.302444 8.243124 4.976116 4.053469 6.873075 8.479103 9.245778 6.334426 9.987166 10.634917 5.085845 4.020593 2.764306 2.720928 4.746879 2.190907 4.626724 6.060151 1.095615 3.446222 5.807648 7.007630 2.165861 3.917853 6.902427 3.434854 6.287963 7.049965 8.309263 7.957753 9.315025 9.145109 7.076489 6.477635 10.295329 10.364722 11.418629 10.933515 2.129800 6.499165 0.000000 6.916332 8.199465 6.064153 6.042040 3.775303 2.503827 5.199699 5.728138 7.425277 4.324351 6.976340 8.404042 4.952474 5.047731 2.715206 4.109293 6.473668 2.170472 7.250289 7.358444 3.432912 1.094114 8.616544 8.704461 3.916550 2.181211 9.268466 3.445726 4.779111 5.993235 5.816978 4.813894 7.858329 7.590289 5.158153 3.703162 7.115541 7.127459 9.401856 8.547366 4.654790 7.119361 4.346121 0.000000 2.832565 12.761404 6.150921 10.017034 7.100555 7.428661 8.619406 11.042157 10.411077 8.347047 12.434957 11.883706 5.900759 4.738740 6.595920 5.203202 3.464177 7.419008 2.169108 3.910409 7.057649 8.823515 1.093527 3.439848 8.187404 9.747754 2.184890 9.472234 8.553404 7.981489 11.064458 10.965754 9.831414 10.406369 8.459763 9.176557 12.600239 13.233930 12.343364 12.034035 4.738307 5.002495 6.058690 9.280005 0.000000 5.730166 11.681689 4.637218 8.988744 6.444227 7.324860 7.893029 10.248559 9.403614 7.264519 11.341529 10.590369 5.071291 4.685006 7.051072 5.811092 3.461565 8.313275 3.896039 2.169100 8.634367 9.428774 3.436875 1.094644 9.958553 10.652323 2.180610 10.897373 8.384723 7.207817 10.695306 10.158715 8.616456 9.847144 6.801826 8.137944 11.138271 12.303682 11.103258 10.343618 5.932800 2.496578 8.010903 9.432614 4.351094 0.000000 5.809368 12.297539 8.639293 9.972002 7.000883 5.820100 8.739573 9.895886 11.053705 8.204721 11.338802 12.347066 7.384676 6.436256 4.704125 5.075393 7.201026 3.449349 7.017940 8.471339 2.172849 3.917999 8.086724 9.381076 1.095546 3.438721 9.211541 2.179334 8.021026 9.104735 9.616203 9.254861 11.295279 10.880336 9.041902 8.086498 11.702760 11.504776 13.165250 12.700106 4.507443 8.868783 2.483840 5.012027 8.188278 10.363571 0.000000 8.310424 10.067482 8.489941 8.259518 6.225799 4.888117 7.509879 7.680173 9.595173 6.793960 8.811751 10.498611 7.315597 7.144699 4.693462 5.956036 8.461819 3.449035 8.986335 9.468684 3.918415 2.171797 10.311050 10.733205 3.437878 1.095677 11.118352 2.180394 6.912729 8.329193 7.572127 6.755392 10.142139 9.619332 7.656795 6.113486 9.044759 8.707643 11.470856 10.729326 6.137548 9.359343 5.013508 2.511297 10.809199 11.524542 4.346502 0.000000 4.926169 13.145205 6.141405 10.417152 7.676950 8.318537 9.159735 11.621978 10.752724 8.733927 12.863667 12.091794 6.294105 5.449894 7.720878 6.306474 3.964772 8.780158 3.425836 3.440990 8.706773 10.088495 2.172690 2.186066 9.933175 11.161357 1.094986 11.097689 9.395370 8.422763 11.859768 11.569085 9.998632 10.966021 8.523973 9.628771 12.837711 13.777393 12.529816 12.035315 6.068612 4.345637 7.842276 10.344925 2.514088 2.525088 10.083984 12.155541 0.000000 7.880301 11.985915 9.549017 9.996543 7.502484 6.149524 9.015633 9.580411 11.219274 8.405202 10.856778 12.306241 8.286550 7.689680 5.431070 6.324212 8.756849 3.943460 8.898770 9.928841 3.443330 3.443113 10.098469 11.019633 2.181100 2.183812 11.099013 1.095547 8.290630 9.648022 9.321740 8.780044 11.664482 11.099487 9.294727 7.961568 11.191119 10.810888 13.205442 12.631196 6.087121 10.085266 4.337032 4.353083 10.362336 11.922679 2.513761 2.515549 12.049232 0.000000 C22H22ClN3O2 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 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,27,21,22,20,23,7,10,8,9,11,12,16,18,17,14,19,15,13,1,6,4,5,3,2/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s1s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1696009 0.0944623 0.0655135 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= 118994 LenC2= 18467 LenP2D= 55286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 308 308 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.18257491403 -1623.50847737520 0.674097538823 -1624.17282573520 -0.664348359999 -1624.56412706902 -0.391301333822 -1624.58547903254 -0.021351963517 -1624.64570347970 -0.060224447162 -1624.64977095565 -0.004067475946 -1624.65076167640 -0.000990720751 -1624.65090725338 -0.000145576983 -1624.65093694130 -0.000029687913 -1624.65073877885 0.000198162445 -1624.65071323621 0.000025542642 -1624.65075005458 -0.000036818376 -1624.65074967606 0.000000378527 -1624.65075231819 -0.000002642128 -1624.65075246930 -0.000000151116 -1624.65075247329 -0.000000003989 -1624.65075247341 -0.000000000115 -1624.65075247358 -0.000000000173 -1624.65075247349 0.000000000085 -1624.65075247 20 1.617594482163e+03 -8.950942584626e+03 3.135397308630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 939523260 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= 660000000 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= 2.37D-14 1.00D-09 XBig12= 9.16D+02 1.47D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 3.66D+02 3.10D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 8.64D-01 7.58D-02. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 5.48D-04 1.27D-03. 109 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.01D-07 2.07D-05. 15 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.12D-11 1.97D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.23D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 727 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.925 14.010 383.929 -33.853 21.101 179.087 574.250 15.287 728.977 -108.983 66.762 337.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8621.900S 2017-11-19T15:53:24.000+01:00 -100.71227 -18.75657 -18.74067 -14.09282 -14.05581 -13.99685 -10.01252 -9.97981 -9.96370 -9.95087 -9.94546 -9.93845 -9.93827 -9.93714 -9.93691 -9.92955 -9.92814 -9.92673 -9.92601 -9.92328 -9.92215 -9.92193 -9.92033 -9.91623 -9.91504 -9.91472 -9.91388 -9.91116 -9.19133 -7.01697 -7.00353 -7.00301 -0.98149 -0.93249 -0.92995 -0.84333 -0.82297 -0.80893 -0.77822 -0.76899 -0.75874 -0.70834 -0.69851 -0.69720 -0.68289 -0.67949 -0.67592 -0.63630 -0.61607 -0.59815 -0.58630 -0.57134 -0.56239 -0.55537 -0.54108 -0.53727 -0.50367 -0.49491 -0.49020 -0.46744 -0.46055 -0.44435 -0.43396 -0.42928 -0.42782 -0.41941 -0.41924 -0.41670 -0.41640 -0.41040 -0.40319 -0.39429 -0.39138 -0.38236 -0.38204 -0.38005 -0.37358 -0.36093 -0.35829 -0.35167 -0.34928 -0.34713 -0.34092 -0.33270 -0.32756 -0.32340 -0.32108 -0.31588 -0.31324 -0.30899 -0.29887 -0.29804 -0.29150 -0.27449 -0.26531 -0.25547 -0.25209 -0.23587 -0.23440 -0.22835 -0.20839 -0.20286 -0.19919 -0.17104 -0.10983 -0.07200 -0.05440 -0.05236 -0.04430 -0.02830 -0.01189 0.04910 0.05258 0.07613 0.08261 0.08500 0.09058 0.09334 0.09691 0.10245 0.10385 0.10806 0.11556 0.11830 0.12226 0.12602 0.12694 0.13297 0.13334 0.13357 0.13618 0.14294 0.14816 0.15430 0.15686 0.15940 0.16089 0.16517 0.17211 0.17834 0.18338 0.18836 0.19653 0.19794 0.19837 0.20538 0.20784 0.20868 0.21254 0.21402 0.21860 0.22206 0.22512 0.23485 0.24318 0.24544 0.24852 0.25433 0.25794 0.26472 0.27136 0.27608 0.28382 0.29307 0.29489 0.30262 0.30554 0.30994 0.31349 0.31565 0.32371 0.32553 0.32888 0.33088 0.33836 0.33929 0.34141 0.34689 0.35160 0.35624 0.35960 0.36069 0.36457 0.36816 0.37118 0.37360 0.37779 0.37999 0.38331 0.38565 0.39232 0.39393 0.39588 0.40059 0.40576 0.40986 0.41751 0.41919 0.42447 0.42946 0.43147 0.43593 0.44148 0.45222 0.46011 0.46393 0.46821 0.48109 0.48659 0.49093 0.49368 0.50532 0.51262 0.52254 0.53121 0.53582 0.54386 0.55371 0.56021 0.57775 0.58454 0.59686 0.60150 0.61459 0.61653 0.62602 0.63646 0.65332 0.66357 0.66881 0.67873 0.68097 0.69488 0.69818 0.70353 0.71988 0.72647 0.74655 0.75950 0.77455 0.80189 0.81378 0.82586 0.84813 0.85143 0.86536 0.87516 0.87984 0.89311 0.89840 0.90623 0.91235 0.91834 0.92233 0.93351 0.94308 0.94879 0.95092 0.95596 0.97600 0.98195 0.99157 0.99328 1.00692 1.01376 1.04024 1.04522 1.05413 1.06346 1.08915 1.09321 1.09924 1.11574 1.12259 1.13113 1.13703 1.14433 1.14751 1.15093 1.16909 1.18242 1.18722 1.19941 1.21503 1.22436 1.23651 1.26579 1.28976 1.29188 1.30840 1.33050 1.38487 1.45917 1.47242 1.47903 1.48798 1.52350 1.56446 1.70798 1.73498 5.87959 5.90512 5.94420 8.83875 22.25097 22.38246 22.46201 22.47125 22.51995 22.53561 22.54628 22.54906 22.55176 22.57206 22.59581 22.60404 22.61808 22.64622 22.65109 22.65161 22.66760 22.67898 22.70542 22.74920 22.76276 22.77435 31.44491 31.53130 31.54563 41.52475 41.57714 217.74658 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 N C C 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 -0.060960 -0.247584 -0.272002 -0.095251 -0.203279 -0.035066 -0.348667 -0.340001 -0.352682 -0.364293 -0.318067 -0.313709 0.121321 0.173323 0.023485 -0.348588 0.450635 0.345877 -0.335392 -0.341622 -0.379444 -0.373907 -0.237728 -0.245441 -0.245910 -0.230356 -0.224049 -0.237100 0.202082 0.252115 0.198860 0.205823 0.220304 0.193085 0.253145 0.238046 0.192571 0.214028 0.214360 0.193351 0.265937 0.274361 0.232970 0.263475 0.257562 0.236486 0.229318 0.228727 0.238143 0.231711 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 27 28 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.060960 -0.247584 -0.272002 -0.095251 -0.203279 -0.035066 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9561 17.0476 19.6204 31.3891 32.9733 54.1816 55.0324 74.7067 81.0666 104.9783 118.6446 136.6000 170.4646 195.1322 223.7822 234.4264 239.4164 257.2701 261.7102 292.7002 315.7911 323.9859 348.5569 364.4912 380.4760 388.9663 401.9827 406.1782 414.8004 441.2430 459.1229 468.1286 489.5421 492.0481 548.5773 568.3678 596.5589 613.0715 618.6604 622.7199 643.7259 651.9357 682.7933 698.3027 716.8015 748.0540 755.1685 770.5540 774.2643 779.7842 792.2416 807.7657 840.0609 845.4235 851.8017 863.8426 894.1259 910.7986 918.5908 929.8047 948.5002 980.2471 986.3536 988.8020 996.0346 999.1878 1001.2098 1011.3510 1025.8841 1026.7870 1037.5328 1041.4541 1053.2493 1073.1020 1083.3319 1088.4293 1093.9797 1106.9805 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