Gaussian 09 GINC-KIMIK2031 CBGUSER 000201778 EM64L-G09RevD.01 8-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 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21101.inp" -scrdir="/scratch/" chk=000201778.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 000201778 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 15 43 18 7 10 14 9 11 18 7 8 11 20 8 9 10 21 12 22 23 24 13 25 26 27 28 29 15 30 31 17 32 33 16 34 35 16 36 37 38 19 39 40 19 41 42 1.4493 0.9707 1.2261 1.5077 1.4985 1.5036 1.4934 1.4906 1.4103 1.5549 1.5382 1.5446 1.1161 1.5372 1.5621 1.5434 1.1163 1.5418 1.1245 1.1049 1.1046 1.5459 1.1264 1.112 1.1159 1.1118 1.1174 1.5306 1.1224 1.1013 1.53 1.1057 1.1116 1.5352 1.1099 1.1136 1.5324 1.114 1.1069 1.1095 1.5271 1.1087 1.1061 1.513 1.1088 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 10 9 9 11 7 7 7 8 8 11 8 8 8 9 9 10 3 3 3 5 5 12 5 5 5 6 6 23 4 4 4 6 6 13 3 3 3 6 6 26 4 4 4 5 5 28 7 7 7 15 15 30 9 9 9 17 17 32 3 3 3 16 16 34 1 1 1 12 12 16 14 14 14 15 15 37 13 13 13 19 19 39 2 2 4 17 17 17 18 18 41 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 43 10 14 14 11 18 18 8 11 20 11 20 20 9 10 21 10 21 21 5 12 22 12 22 22 6 23 24 23 24 24 6 13 25 13 25 25 6 26 27 26 27 27 5 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35 12 16 36 16 36 36 15 37 38 37 38 38 19 39 40 39 40 40 4 19 19 18 41 42 41 42 42 110.9163 112.7223 110.0772 109.6395 113.9743 122.5061 116.4476 109.2753 114.2364 107.5253 108.3575 109.5714 107.8033 109.6686 108.7676 109.3708 113.6441 107.4303 107.8767 111.6815 108.1532 110.5504 110.9274 107.3314 108.1509 107.7708 110.8884 110.7456 110.6 111.0377 105.8324 112.3697 113.721 104.6697 110.3993 107.2851 107.9384 111.9963 112.8967 106.7486 108.8798 109.1598 106.9652 113.1283 107.6522 108.6532 109.8807 110.4553 106.8387 111.7734 108.9378 110.4338 107.9625 111.2679 106.2538 113.0714 109.0161 110.0216 110.114 108.5621 105.8017 109.5905 108.3867 112.6713 109.5125 109.1089 107.5125 111.7061 104.9519 106.266 111.6185 110.8527 111.1809 111.4353 109.4982 109.9981 109.6661 108.736 107.4175 109.4898 110.3591 110.3599 110.0343 110.3803 106.1772 120.331 121.5588 117.6565 111.5946 111.3546 111.2353 108.9566 107.6734 105.7863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 43 43 43 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 11 11 11 18 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 8 8 8 10 10 10 21 21 21 8 8 8 9 9 9 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 6 6 6 25 25 25 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 12 12 12 36 36 36 13 13 13 39 39 39 40 40 40 2 2 2 4 4 4 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 16 36 5 12 22 5 12 22 6 26 27 6 26 27 16 34 35 16 34 35 6 13 25 6 13 25 5 28 29 5 28 29 2 19 2 19 3 12 22 3 12 22 3 12 22 6 23 24 6 23 24 6 23 24 4 28 29 4 28 29 4 28 29 5 23 24 5 23 24 5 23 24 4 13 25 4 13 25 4 13 25 3 26 27 3 26 27 3 26 27 15 30 31 15 30 31 15 30 31 17 32 33 17 32 33 17 32 33 1 16 36 1 16 36 1 16 36 19 39 40 19 39 40 19 39 40 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 18 41 42 18 41 42 18 41 42 17 41 42 17 41 42 -43.4485 -164.5626 77.5661 -51.5344 -173.8695 67.8989 -174.2872 63.3778 -54.8538 52.7248 -70.6041 172.1453 175.7221 52.3932 -64.8574 -63.1997 177.3343 58.485 172.2527 52.7867 -66.0626 -47.8942 -174.232 68.2013 101.574 -24.7638 -142.3305 49.9779 -71.6213 173.021 -101.4341 136.9667 21.609 -164.7145 22.8937 -15.9427 171.6655 56.4754 177.2056 -64.8429 -65.0807 55.6495 173.601 175.3296 -63.9402 54.0112 -62.1113 59.0719 176.2537 62.9354 -175.8814 -58.6996 -179.6858 -58.5026 58.6793 64.8229 -174.8398 -57.2171 -57.2375 63.0998 -179.2775 -175.7438 -55.4065 62.2162 -61.9857 176.6512 59.4676 62.8534 -58.5097 -175.6933 -179.5575 59.0794 -58.1042 54.2955 -177.5944 -60.2159 -67.6735 60.4366 177.8151 173.0725 -58.8174 58.5612 -58.422 67.1425 -176.4157 64.0454 -170.3902 -53.9484 -176.9557 -51.3912 65.0506 -57.6088 61.6097 177.9444 179.5957 -61.1858 55.1489 62.1436 -178.6379 -62.3031 -15.6128 -138.4436 105.953 -142.9802 94.189 -21.4144 100.0452 -22.7855 -138.389 -65.1618 51.9975 176.5285 175.0447 -67.796 56.735 58.8177 175.977 -59.492 55.4461 -65.8159 177.1394 177.665 56.403 -60.6417 -66.9381 171.7999 54.7552 56.0943 177.5983 -64.5763 174.8665 -63.6296 54.1959 -67.7052 53.7987 171.6242 70.3804 -51.0259 -168.2118 -50.7913 -172.1976 70.6165 -175.1384 63.4553 -53.7306 -57.5971 -179.5949 62.6747 63.861 -58.1367 -175.8672 -179.2781 58.7241 -59.0064 -152.6988 -29.329 84.9602 19.594 142.9638 -102.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12479 LenP2D= 41352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.19D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00490 0.00507 0.00558 0.00649 0.00718 0.00787 0.00968 0.00987 0.01130 0.01214 0.01284 0.02040 0.02327 0.02670 0.02936 0.03061 0.03340 0.03406 0.03739 0.03981 0.04059 0.04261 0.04435 0.04514 0.04525 0.04758 0.04846 0.04883 0.04912 0.04958 0.05017 0.05122 0.05152 0.05267 0.05419 0.05540 0.05661 0.05880 0.05962 0.06053 0.06182 0.06396 0.06589 0.06718 0.07073 0.07357 0.07455 0.07616 0.07919 0.08016 0.08062 0.08198 0.08444 0.08641 0.09099 0.09302 0.09444 0.09576 0.09921 0.10202 0.10454 0.11402 0.11831 0.12468 0.13874 0.14782 0.15277 0.15872 0.16111 0.17536 0.18001 0.18592 0.19226 0.20046 0.23158 0.23273 0.25053 0.25608 0.26472 0.26710 0.27182 0.27248 0.27409 0.27706 0.27947 0.28335 0.28555 0.28662 0.28863 0.30277 0.30461 0.30582 0.30834 0.31031 0.31150 0.31419 0.31825 0.31953 0.31967 0.32168 0.32204 0.32231 0.32313 0.32384 0.32430 0.32501 0.32597 0.32634 0.32704 0.32813 0.32856 0.32911 0.33000 0.33063 0.33164 0.33176 0.33308 0.33575 0.37585 0.41179 0.52814 0.83707 RFO step: Lambda=-1.37230130D-06. 1 2 3 0.00213790 0.00000289 0.00000000 0.00000586 0.00000554 0.00000554 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.89805 1.86664 1.88517 1.96668 1.88327 1.95742 1.90664 1.90839 1.88488 1.92312 1.88167 1.94309 1.88815 1.92296 1.94771 1.88985 1.87088 1.94325 1.88654 1.93781 1.91377 1.90274 1.87850 1.95031 1.85351 1.90333 1.92531 1.91220 1.91833 1.94003 1.91854 1.91244 1.90630 1.89124 1.89452 1.88780 1.92519 1.93109 1.92177 1.92820 1.87017 2.12791 2.10393 2.05104 1.97599 1.96217 1.92108 1.85864 1.87951 1.86065 -0.99504 -3.09526 1.12155 -0.86575 -3.04433 1.18474 -3.06408 1.04052 -1.01359 0.93258 -1.16831 3.08275 3.13472 1.03383 -0.99829 -1.04707 3.13310 1.07647 3.01489 0.91187 -1.14475 -0.83784 -3.07006 1.15716 2.22188 -0.01035 -2.06631 0.89350 -1.19295 3.06067 -2.17318 2.02356 -0.00601 -3.00412 0.16401 0.05328 -3.06178 0.94936 3.09945 -1.13094 -1.17688 0.97321 3.02600 3.03181 -1.10128 0.95151 -1.07776 1.01956 3.09683 1.11972 -3.06614 -0.98887 -3.12974 -1.03242 1.04485 1.12388 -3.06538 -0.98679 -1.02376 1.07017 -3.13443 -3.08702 -0.99309 1.08550 -1.09319 3.08175 1.00717 1.11202 -0.99623 -3.07081 -3.13002 1.04492 -1.02967 0.94038 -3.11050 -1.06370 -1.18242 1.04989 3.09669 3.01684 -1.03403 1.01277 -1.05524 1.09045 3.11149 1.09043 -3.04707 -1.02603 -3.12217 -0.97649 1.04455 -0.98861 1.10050 -3.12722 3.11796 -1.07611 0.97935 1.08068 -3.11339 -1.05793 -0.62650 -2.77268 1.47051 -2.84645 1.29056 -0.74945 1.41411 -0.73207 -2.77207 -1.12913 0.92855 3.04261 3.05227 -1.17323 0.94082 1.00110 3.05878 -1.11035 1.09082 -1.01191 -3.07817 -3.08071 1.09974 -0.96651 -1.02563 -3.12837 1.08856 0.97081 3.08353 -1.11907 3.05772 -1.11273 0.96785 -1.17300 0.93973 3.02032 1.21223 -0.90767 -2.96851 -0.90411 -3.02401 1.19833 -3.01451 1.14877 -0.91207 -0.93711 -3.04445 1.16735 1.16776 -0.93958 -3.01097 -3.05310 1.12275 -0.94864 -2.78326 -0.61824 1.37203 0.33218 2.49721 -1.79571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000043 0.008058 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.929449e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 15 43 18 7 10 14 9 11 18 7 8 11 20 8 9 10 21 12 22 23 24 13 25 26 27 28 29 15 30 31 17 32 33 16 34 35 16 36 37 38 19 39 40 19 41 42 1.4849 0.9908 1.2771 1.4942 1.4797 1.4871 1.4911 1.4788 1.3873 1.5568 1.5464 1.5474 1.1091 1.5467 1.5681 1.5472 1.1092 1.5454 1.1251 1.1074 1.1084 1.5435 1.1161 1.1247 1.1069 1.1119 1.1008 1.5413 1.1065 1.1102 1.5403 1.106 1.1061 1.5389 1.107 1.1187 1.5361 1.111 1.1053 1.1057 1.541 1.1081 1.1058 1.5286 1.1037 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 15 7 7 10 9 9 11 7 7 7 8 8 11 8 8 8 9 9 10 3 3 3 5 5 12 5 5 5 6 6 23 4 4 4 6 6 13 3 3 3 6 6 26 4 4 4 5 5 28 7 7 7 15 15 30 9 9 9 17 17 32 3 3 3 16 16 34 1 1 1 12 12 16 14 14 14 15 15 37 13 13 13 19 19 39 2 2 4 17 17 17 18 18 41 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 43 10 14 14 11 18 18 8 11 20 11 20 20 9 10 21 10 21 21 5 12 22 12 22 22 6 23 24 23 24 24 6 13 25 13 25 25 6 26 27 26 27 27 5 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35 12 16 36 16 36 36 15 37 38 37 38 38 19 39 40 39 40 40 4 19 19 18 41 42 41 42 42 108.3596 113.4096 111.3856 110.9891 115.1359 126.379 118.3412 110.0873 114.8018 106.9892 107.7797 109.8652 107.2306 109.854 107.3581 109.9957 115.5263 106.3159 107.7208 111.9699 109.2157 109.2296 112.1416 106.3253 107.8063 106.9116 111.116 110.2701 110.107 111.0406 107.4316 111.3898 112.7366 106.2317 112.7968 105.3966 107.7199 112.4497 111.625 107.9283 107.0711 111.3624 106.2596 112.3787 108.7736 106.9486 108.0014 112.701 107.8949 112.139 109.2645 109.3439 108.0089 110.1939 107.7815 111.3023 108.1862 110.2053 111.6233 108.2546 107.1911 111.348 108.1005 111.0451 109.6516 108.9952 107.6186 111.7501 106.1761 109.0555 110.3248 109.5674 109.9061 111.1554 109.9282 109.5756 109.2259 108.3702 108.5303 108.1165 110.3251 110.6494 110.1067 110.5098 107.1448 121.9 120.596 117.4851 113.181 112.4646 109.9959 106.5129 107.7146 106.6344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 43 43 43 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 11 11 11 18 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 8 8 8 10 10 10 21 21 21 8 8 8 9 9 9 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 6 6 6 25 25 25 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 12 12 12 36 36 36 13 13 13 39 39 39 40 40 40 2 2 2 4 4 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 16 36 5 12 22 5 12 22 6 26 27 6 26 27 16 34 35 16 34 35 6 13 25 6 13 25 5 28 29 5 28 29 2 19 2 19 3 12 22 3 12 22 3 12 22 6 23 24 6 23 24 6 23 24 4 28 29 4 28 29 4 28 29 5 23 24 5 23 24 5 23 24 4 13 25 4 13 25 4 13 25 3 26 27 3 26 27 3 26 27 15 30 31 15 30 31 15 30 31 17 32 33 17 32 33 17 32 33 1 16 36 1 16 36 1 16 36 19 39 40 19 39 40 19 39 40 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 18 41 42 18 41 42 18 41 42 17 41 42 17 41 -56.888 -177.2265 64.397 -49.4711 -174.291 68.0276 -175.5374 59.6428 -58.0387 53.3882 -66.9749 176.6133 179.6647 59.3016 -57.1102 -59.9907 179.5033 61.6661 172.619 52.1131 -65.7242 -48.0835 -176.0593 66.1846 127.4551 -0.5207 -118.2767 51.3141 -68.2202 175.4931 -124.6055 115.8602 -0.4265 -172.362 9.2135 3.0488 -175.3758 54.2638 177.4462 -64.9602 -67.5502 55.6322 173.2259 173.6082 -63.2094 54.3842 -61.7396 58.4323 177.4419 64.157 -175.6712 -56.6615 -179.316 -59.1442 59.8655 64.3214 -175.6953 -56.6073 -58.7382 61.245 -179.667 -176.9723 -56.989 62.099 -62.599 176.5848 57.7279 63.7631 -57.0531 -175.91 -179.294 59.8897 -58.9672 53.8853 -178.1713 -60.9012 -67.7117 60.2317 177.5018 172.8659 -59.1907 58.0794 -60.4883 62.4687 178.2296 62.4399 -174.603 -58.8421 -178.9123 -55.9553 59.8056 -56.6581 63.0621 -179.192 178.6223 -61.6575 56.0883 61.9152 -178.3646 -60.6188 -35.9121 -158.8972 84.2047 -163.1464 73.8685 -43.0295 80.9643 -42.0208 -158.9189 -64.68 53.2009 174.3319 174.8689 -67.2503 53.8807 57.3705 175.2514 -63.6176 62.564 -57.8939 -176.2882 -176.4439 63.0983 -55.2961 -58.6994 -179.1572 62.4484 55.5771 176.6333 -64.1765 175.1662 -63.7776 55.4126 -67.2636 53.7925 172.9828 69.489 -51.9786 -170.0428 -51.7692 -173.2368 68.699 -172.6982 65.8342 -52.23 -53.8697 -174.6431 66.6645 66.7245 -54.0489 -172.7413 -175.1042 64.1224 -54.57 -159.1836 -35.0933 78.9946 19.2626 143.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331948 0.000000 3.583588 3.370224 0.000000 5.903395 2.288835 2.925469 0.000000 4.445485 3.703109 2.534353 2.533050 0.000000 5.766881 4.440522 2.521895 2.538886 2.484471 0.000000 3.034007 3.584555 1.507660 3.146369 1.554907 2.939565 0.000000 5.401371 4.734771 2.947344 2.946237 1.538222 1.537227 2.522491 0.000000 6.507579 3.646581 3.113982 1.493360 2.949377 1.562109 3.612325 2.533716 0.000000 4.778129 4.364239 1.498489 3.159425 2.931575 1.543382 2.502762 2.504341 2.599239 0.000000 5.373294 2.727501 3.134332 1.490598 1.544591 2.925498 2.602941 2.499692 2.502194 3.605907 0.000000 2.466576 3.182800 2.469529 3.710929 2.550964 4.320683 1.541785 3.897296 4.630789 3.830431 3.045391 0.000000 7.320239 4.160978 3.758088 2.545074 4.370445 2.552156 4.700764 3.904074 1.545914 3.078140 3.885532 5.641997 0.000000 2.957499 4.206139 1.503578 4.315739 3.859250 3.842032 2.467826 4.289581 4.508142 2.453722 4.538570 2.925297 4.858367 0.000000 1.449296 3.965296 2.922953 4.869618 3.919187 5.262297 2.543717 5.065840 5.683976 4.355879 4.478294 1.530586 6.435734 2.534662 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0.000000 2.125188 4.692841 3.922175 5.507990 4.749411 6.238756 3.515149 6.034864 6.498474 5.379221 5.111897 2.181092 7.201829 3.496440 1.111024 2.180880 7.509378 5.300746 6.325700 4.917712 7.269508 3.827444 6.241337 6.917483 7.364996 5.739350 5.866693 6.117495 4.559911 2.447819 2.546926 8.200668 6.787680 4.328870 3.861249 0.000000 2.577378 5.541356 3.450843 5.882452 5.445848 5.942603 3.933150 6.241564 6.414571 4.616682 5.995376 3.479309 6.699968 2.179291 2.167830 1.105273 7.212233 5.687249 6.229443 5.979947 6.768223 4.086962 6.301487 7.299718 7.463102 4.841361 4.712383 7.092533 5.822586 3.818663 4.324538 7.592495 5.943692 2.538436 2.469283 2.545343 0.000000 3.371154 3.821593 2.784357 4.473656 4.643604 5.152450 3.384892 5.570447 5.222112 4.098825 4.766875 2.818602 5.463926 2.175079 2.157040 1.105695 5.720358 4.032743 4.577977 5.319295 6.089366 4.020759 5.940982 6.523908 6.264479 4.719235 4.169893 5.876433 4.499247 2.642566 3.834030 6.471376 4.841425 2.478893 3.092009 2.443396 1.794706 0.000000 8.714704 3.949354 5.388056 2.988634 5.380736 4.307491 6.006437 5.250165 2.781920 5.117218 4.277494 6.597569 2.187721 6.526626 7.583093 7.108516 1.108092 2.875843 2.185546 6.279435 4.595264 6.971049 6.269002 5.206183 2.764914 6.143422 4.949251 4.339208 4.750699 5.916649 7.276275 2.571369 3.086473 6.381372 7.416827 8.099794 8.067700 6.525260 0.000000 8.853284 4.589638 5.466895 3.894953 6.219967 4.760648 6.459623 6.034860 3.509069 5.128600 5.358288 7.054876 2.190148 6.290510 7.730925 6.919610 1.105828 3.514125 2.188992 7.247341 4.943369 7.381717 6.922107 6.240607 3.888713 6.143488 4.590695 5.693090 5.797705 6.413110 7.920015 2.526266 2.520356 5.852149 7.215232 8.260309 7.723273 6.277404 1.781338 0.000000 7.921182 2.576074 5.175233 3.299560 5.699650 5.312591 5.840904 6.165160 3.962135 5.533652 4.512695 5.872663 3.481188 5.955102 6.561485 6.018225 2.211943 2.124560 1.103705 6.574749 5.970025 6.933806 7.159387 6.443424 4.470608 6.658189 5.313440 4.994014 4.445524 4.948457 6.639932 4.367444 3.739074 5.799014 7.028490 6.789307 6.877939 5.144419 2.523828 2.591204 0.000000 6.826572 2.865247 3.929661 3.078159 5.163660 4.443300 4.937902 5.517939 3.459434 4.251309 4.397830 5.138404 2.788408 4.486560 5.572661 4.725528 2.184366 2.143871 1.108412 6.170737 5.093272 5.938882 6.355832 6.055367 4.321681 5.343502 3.841162 5.145457 4.498433 4.415578 6.095176 3.782572 2.521790 4.152192 5.559606 5.962223 5.507709 3.924521 3.100391 2.496265 1.774021 0.000000 0.990789 6.242955 4.216184 6.272785 4.551722 6.201958 3.351991 5.603801 6.957321 5.366207 5.538760 2.659111 7.923387 3.849680 2.028124 3.283651 8.617337 6.577618 7.738367 4.384752 7.096633 2.915339 5.399083 6.489532 7.699233 5.272343 6.112105 6.387148 5.287161 3.637014 2.481503 8.749035 7.540702 4.893241 3.540866 2.407864 3.512212 4.134741 9.152756 9.455244 8.410900 7.464753 0.000000 0.6266098 0.3095662 0.2830670 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12397 LenP2D= 40821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.18D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.442376352187 -844.454489248080 -0.012112895893 -844.727394968687 -0.272905720607 -844.695042799560 0.032352169128 -844.820552259120 -0.125509459560 -844.829608685923 -0.009056426804 -844.830175711868 -0.000567025945 -844.830201312639 -0.000025600771 -844.830203188117 -0.000001875477 -844.829747608512 0.000455579605 -844.829748689804 -0.000001081293 -844.829748293089 0.000000396715 -844.829748847565 -0.000000554476 -844.829748872699 -0.000000025134 -844.829748873662 -0.000000000963 -844.829748873830 -0.000000000168 -844.829748873857 -0.000000000026 -844.829748874 17 8.408817987397e+02 -5.326239535797e+03 1.961943088792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.48579559e-01 -1.44673799e+00 -1.65930109e-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 8 8 7 7 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 -0.013906545 -0.013511776 0.016831759 -0.032989066 0.053752474 -0.017840372 -0.009227284 -0.013735277 0.004168014 -0.011349500 -0.001369689 0.011037391 -0.002324168 -0.004206051 -0.000634188 0.000182940 -0.005062188 -0.000357845 0.002797316 0.005498046 -0.001287408 -0.002336156 -0.005514003 -0.003063527 0.008734311 -0.004353157 -0.006335290 0.006531764 0.010107212 0.002012665 0.004710102 0.010828760 -0.007954397 0.012322172 0.010550832 0.003720218 0.004380484 -0.004185033 0.004486549 0.007507016 0.005242380 -0.002346295 -0.000304128 0.010752157 -0.001212429 0.003947495 0.008155330 0.004920068 0.008856492 0.000785180 0.002928534 0.031956291 -0.039336453 0.003974477 0.001138834 0.002366945 0.007852564 0.002052685 0.001486898 0.003510378 -0.000311396 0.004410687 -0.000303381 0.002174591 -0.001052666 0.001265803 -0.002366846 -0.000570999 0.001682290 0.002906320 0.000457991 -0.001682557 -0.006190264 0.000815077 0.005477463 -0.004280398 -0.002686982 -0.000769060 -0.006692363 -0.002135207 -0.002519210 -0.002267311 -0.002107956 0.001050369 0.006938342 -0.007922434 0.004580002 -0.008194217 -0.006609449 0.002109787 -0.005134533 -0.001929569 -0.004241209 -0.000252111 -0.000632553 -0.000864569 0.002908465 0.002211695 -0.002993526 0.000160320 -0.000484425 -0.002088678 0.000096971 -0.002748396 -0.002287513 0.007476076 0.001225324 0.001058820 -0.001044642 -0.000084415 -0.001936649 -0.000616609 -0.002447246 -0.001055269 -0.001570313 0.000199113 -0.000327834 -0.000058283 -0.000904396 0.000814735 -0.002706656 -0.001781655 -0.003719487 0.001445532 -0.001621898 -0.001247891 -0.005101732 -0.001852227 -0.016413299 0.053752474 0.009011362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.843362816897 -844.843650869044 -0.000288052147 -844.843636378225 0.000014490819 -844.843653457307 -0.000017079083 -844.843495439752 0.000158017555 -844.843496346989 -0.000000907236 -844.843496098567 0.000000248422 -844.843496638642 -0.000000540074 -844.843496723792 -0.000000085150 -844.843496724637 -0.000000000845 -844.843496724817 -0.000000000181 -844.843496724796 0.000000000022 -844.843496725 12 8.405929996086e+02 -5.264703942182e+03 1.931289127603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.748109 -18.708926 -14.015565 -13.979703 -9.977783 -9.943131 -9.940613 -9.919897 -9.917060 -9.916635 -9.909650 -9.906640 -9.904540 -9.901239 -9.899885 -9.896567 -9.894811 -9.882764 -9.882368 -0.923133 -0.914092 -0.851878 -0.832095 -0.741408 -0.737736 -0.712967 -0.692777 -0.662560 -0.651435 -0.618553 -0.585292 -0.568703 -0.561592 -0.549358 -0.534020 -0.493971 -0.484331 -0.471639 -0.442716 -0.433672 -0.432051 -0.421333 -0.411769 -0.400383 -0.398932 -0.394586 -0.383683 -0.372528 -0.371821 -0.365536 -0.361254 -0.353764 -0.347901 -0.338011 -0.332370 -0.326307 -0.315077 -0.311111 -0.305651 -0.299026 -0.295473 -0.289527 -0.284186 -0.280809 -0.275272 -0.266898 -0.257739 -0.253456 -0.209856 -0.191850 -0.180880 -0.151654 -0.004405 0.047911 0.068987 0.078393 0.090551 0.093782 0.097972 0.101304 0.105632 0.108371 0.111329 0.118290 0.126171 0.128342 0.133757 0.138278 0.144211 0.145945 0.150007 0.154850 0.160905 0.164684 0.165877 0.169551 0.173594 0.181240 0.186133 0.189698 0.191408 0.197058 0.200517 0.203804 0.205770 0.212375 0.218325 0.222137 0.229009 0.231188 0.233518 0.240486 0.241981 0.245858 0.254927 0.258715 0.272695 0.281918 0.286852 0.294031 0.307499 0.316253 0.329056 0.333830 0.338821 0.343826 0.349750 0.354988 0.362089 0.369800 0.378885 0.384538 0.392789 0.396795 0.407919 0.419705 0.425903 0.427496 0.432572 0.448602 0.457268 0.463059 0.472135 0.474692 0.480563 0.488520 0.495920 0.498277 0.502446 0.515235 0.524310 0.534542 0.537331 0.563927 0.580380 0.587705 0.597339 0.611576 0.629791 0.645969 0.666130 0.682864 0.707962 0.725143 0.757344 0.773158 0.794886 0.804088 0.832581 0.835753 0.846460 0.863216 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1.17425 0.81417 0.72531 0.64367 0.88148 0.90913 0.89412 0.14553 0.15473 0.15254 0.51602 0.28117 0.51587 0.28483 0.51142 0.29409 0.51437 0.25642 0.51491 0.26902 0.51667 0.26795 0.51046 0.30971 0.51817 0.27312 0.51414 0.27771 0.50821 0.21919 0.50729 0.21290 0.51362 0.28652 0.51462 0.27145 0.51538 0.26913 0.51732 0.28504 0.50964 0.28230 0.51934 0.26629 0.51127 0.27958 0.51065 0.27693 0.51318 0.27700 0.51420 0.27073 0.50935 0.24453 0.50814 0.26431 0.49170 0.17688 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 O O N N 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 -0.458213 -0.316754 -0.109758 -0.153422 -0.071681 -0.074581 0.030113 -0.553812 -0.039081 -0.438243 -0.497323 -0.575976 -0.456862 -0.370827 -0.103063 -0.416498 -0.423357 0.216994 -0.494933 0.202813 0.199299 0.194496 0.229206 0.216064 0.215377 0.179830 0.208710 0.208149 0.272596 0.279811 0.199865 0.213935 0.215498 0.197640 0.208056 0.214365 0.209150 0.212418 0.209828 0.215077 0.246125 0.227546 0.331426 0.00000 4.87612524e-01 -1.46983268e+00 -1.25875870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2394 -3.7359 -0.3199 3.9491 -113.1492 -121.4255 -108.1285 -6.9813 9.9695 3.5837 1.0852 -7.1911 6.1059 -6.9813 9.9695 3.5837 58.8786 -24.1252 -11.8348 -7.7310 10.1007 -33.2604 -2.6268 2.6974 6.6492 9.2150 -3568.8396 -1494.3523 -1048.5502 86.3456 151.3939 54.9075 -24.2999 -40.4269 -43.1957 -789.5464 -711.2254 -422.3187 -20.1677 2.3273 23.4590 0 -844.8434967 7.247E-9 7.158E-5 0.8068393,-5.3464187,4.5395795,-5.1904013,7.4120461,2.6643871 C01 [X(C15H24N2O2)] 0.4876125 -1.4698327 -0.1258759 @ 0.000019090 -0.000028001 -0.000017674 0.000064149 -0.000177331 0.000304245 0.000086204 0.000174590 0.000089233 0.000108956 0.000079778 -0.000055733 -0.000058263 0.000018287 0.000064409 -0.000024871 0.000091603 0.000133535 -0.000029530 0.000069042 -0.000163923 0.000020520 -0.000093337 -0.000120572 -0.000062060 0.000085194 0.000042016 0.000176463 -0.000166992 -0.000041507 0.000032955 0.000036014 -0.000079739 -0.000044772 -0.000098754 -0.000062411 0.000062385 0.000035957 -0.000028277 -0.000150088 0.000050702 0.000096129 0.000000840 0.000040781 0.000011493 0.000022060 -0.000016581 0.000019979 -0.000122177 0.000048630 -0.000063399 0.000059679 0.000016241 -0.000226157 -0.000031954 -0.000189946 0.000070327 0.000002384 -0.000044176 -0.000070510 -0.000001209 -0.000077290 0.000019643 -0.000012512 -0.000051795 0.000008139 0.000013876 0.000073220 -0.000012820 0.000015182 0.000012714 0.000058196 0.000035182 -0.000011190 -0.000028454 -0.000047839 0.000009858 -0.000005460 0.000051313 0.000010765 0.000007389 0.000039703 -0.000008204 0.000057306 -0.000056799 0.000019320 0.000003779 0.000061286 0.000016612 0.000064101 -0.000027640 -0.000036658 0.000016107 0.000016104 0.000051799 0.000001598 -0.000083420 -0.000031402 0.000035972 -0.000004831 -0.000000715 -0.000026733 0.000000976 -0.000049550 -0.000025385 -0.000023800 -0.000029053 -0.000033059 -0.000015113 -0.000032668 -0.000029343 0.000019681 0.000010069 -0.000049906 -0.000034871 -0.000014061 0.000045536 -0.000071220 0.000028167 0.000054082 0.000056362 0.000040390 -0.000004915 -0.000048555 0.000119561 0.000002145 -0.000013827 0.000018410 -0.000059384 240.17269999999985 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000201778 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21750.inp" -scrdir="/scratch/" chk=000201778-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 000201778 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000831 0.000186 0.076114 0.022692 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.486706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.9783031751 238 552 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.943969 0.000000 3.604485 3.930983 0.000000 5.950839 2.329797 2.956881 0.000000 4.480311 3.938080 2.529179 2.514688 0.000000 5.797588 4.681307 2.516342 2.527437 2.484945 0.000000 3.067968 4.020633 1.494229 3.135081 1.556760 2.946923 0.000000 5.437954 4.953690 2.946958 2.935649 1.546355 1.546689 2.543286 0.000000 6.557093 3.725454 3.139249 1.491104 2.958386 1.568119 3.623034 2.549254 0.000000 4.778250 4.807553 1.479744 3.182376 2.912074 1.547188 2.485818 2.492773 2.635106 0.000000 5.438818 2.773419 3.170359 1.478815 1.547369 2.924870 2.615113 2.499376 2.506704 3.619191 0.000000 2.505343 3.652631 2.478064 3.721491 2.573917 4.336120 1.545351 3.929628 4.653051 3.824777 3.086503 0.000000 7.374615 4.198027 3.799354 2.526794 4.378724 2.591693 4.714529 3.939884 1.543466 3.166455 3.872576 5.648494 0.000000 2.989168 4.799753 1.487107 4.313517 3.853121 3.836664 2.462669 4.298695 4.507996 2.444903 4.551998 2.912386 4.872483 0.000000 1.484868 4.558652 2.944266 4.905025 3.948905 5.286964 2.561076 5.104142 5.720991 4.360366 4.535991 1.541339 6.463048 2.536567 0.000000 2.415660 4.546488 2.499174 4.803565 4.414745 5.012379 2.952085 5.278402 5.406476 3.812267 4.894241 2.525907 5.804380 1.538896 1.536127 0.000000 8.085148 3.726081 4.703015 2.816514 5.189342 3.932901 5.543499 5.081611 2.546018 4.446215 4.266537 6.146750 1.540309 5.697717 6.961727 6.313318 0.000000 6.185383 1.277092 3.449563 1.387278 3.599490 3.700136 3.826743 4.253911 2.569391 3.979226 2.461553 3.958102 2.926601 4.505642 4.913589 4.662209 2.562365 0.000000 7.210968 2.440226 4.209984 2.493678 4.876395 4.264588 4.983072 5.217937 2.988247 4.453770 3.855138 5.226949 2.494680 5.061313 5.938358 5.332065 1.541011 1.528575 0.000000 4.555537 4.587093 3.452447 3.439965 1.109073 3.463605 2.159286 2.187880 3.963374 3.900846 2.154322 2.805873 5.435537 4.612628 4.216085 5.001504 6.190383 4.460310 5.835814 0.000000 6.675009 5.667302 3.446471 3.444958 3.464676 1.109228 3.955774 2.189967 2.160253 2.160768 3.914048 5.401323 2.783096 4.603218 6.281321 5.914004 4.266065 4.591480 4.918472 4.334196 0.000000 2.715423 5.138681 2.146121 4.153759 2.161919 3.401292 1.125062 2.779797 4.416151 2.812227 3.537198 2.171914 5.511461 2.698595 2.801422 3.308439 6.497377 4.934914 6.039953 2.405007 4.233424 0.000000 5.264796 5.891603 3.263164 3.977707 2.202594 2.190034 2.788142 1.107410 3.517146 2.701665 3.481341 4.246225 4.767266 4.372983 5.238236 5.451978 6.029740 5.242443 6.174869 2.538192 2.530055 2.562007 0.000000 6.417549 5.341701 3.985553 3.239816 2.192543 2.202651 3.511722 1.108361 2.784361 3.476804 2.709587 4.755300 4.223228 5.381094 6.052508 6.306698 5.265049 4.622292 5.574097 2.530487 2.538794 3.767919 1.786114 0.000000 7.397527 4.320734 4.126659 2.097507 3.348446 2.152698 4.362597 2.731765 1.116130 3.537786 2.773630 5.401256 2.162567 5.545086 6.607363 6.433897 2.945772 3.228835 3.648951 4.170532 2.411450 5.081818 3.723866 2.501168 0.000000 4.713066 5.830718 2.163605 4.186475 3.345182 2.163406 2.835746 2.708852 3.564513 1.124679 4.383877 4.258240 4.134585 2.725524 4.649617 4.191301 5.503076 5.065698 5.577161 4.140978 2.430322 2.699510 2.438990 3.705213 4.309759 0.000000 5.405262 5.065353 2.103143 3.597583 3.917065 2.206045 3.420609 3.478643 2.907250 1.106884 4.372986 4.576712 2.854645 2.643118 4.905569 4.030068 4.116968 4.137777 4.226474 4.951957 2.513653 3.801478 3.726019 4.359900 3.877589 1.785274 0.000000 6.383968 3.500450 4.165647 2.116961 2.166572 3.344583 3.545078 2.715315 2.824345 4.371642 1.111881 4.069568 4.246447 5.591622 5.567217 5.994582 4.590415 3.153806 4.428794 2.438448 4.142888 4.317090 3.713833 2.452449 2.630554 5.055757 5.133825 0.000000 5.256975 2.227998 3.563743 2.085124 2.218291 3.914396 2.887981 3.487863 3.418328 4.353195 1.100796 2.763881 4.608380 4.750978 4.204213 4.737529 4.732310 2.464032 3.987247 2.537700 4.950664 3.862501 4.371339 3.742292 3.750888 5.136541 5.057921 1.788913 0.000000 3.438422 2.615062 2.741726 3.193498 2.824163 4.441377 2.177296 4.225586 4.373517 4.089245 2.737769 1.106455 5.267355 3.320956 2.157424 2.802088 5.506178 3.125631 4.429450 3.202198 5.546597 3.091546 4.783566 4.940155 5.120614 4.762582 4.702545 3.756385 2.157821 0.000000 2.750031 4.240842 3.439071 4.332553 2.782119 4.962680 2.181083 4.227214 5.310159 4.650951 3.353387 1.110169 6.466685 3.915798 2.188509 3.492057 6.952211 4.671706 6.060824 2.558240 6.004929 2.497651 4.465778 4.906597 5.899488 4.964270 5.512906 4.139692 2.915969 1.790799 0.000000 8.207044 5.251631 4.606035 3.430423 5.039502 2.929362 5.494967 4.290153 2.161297 3.682232 4.646657 6.573677 1.106032 5.661442 7.403867 6.733714 2.202599 3.974720 3.478354 6.051548 2.685012 6.171016 5.018750 4.413818 2.353775 4.464726 3.317523 4.840327 5.491852 6.274447 7.349816 0.000000 6.885095 4.389949 3.341283 2.989887 4.562766 2.718446 4.530376 4.190616 2.187461 2.711351 4.298254 5.448947 1.106081 4.151629 6.020107 5.151033 2.159468 3.210163 2.692151 5.666883 2.943737 5.264327 4.861934 4.717173 3.065683 3.668895 2.081601 4.885843 4.954938 5.149267 6.382805 1.780414 0.000000 3.983759 5.123739 2.111807 4.625576 4.636808 4.071141 3.408157 4.870260 4.626994 2.608635 5.169097 3.908125 4.633331 1.106960 3.492044 2.177001 5.435889 4.682448 4.895914 5.510836 4.681224 3.702306 4.990481 5.920740 5.713258 2.959927 2.320701 6.188924 5.430650 4.128536 4.957831 5.366272 3.731226 0.000000 2.690726 5.788402 2.158210 5.114213 4.168387 4.195121 2.751357 4.460503 5.166266 2.768338 5.164687 3.341106 5.632134 1.118721 2.835275 2.177259 6.617638 5.488235 6.100615 4.774540 4.833931 2.504757 4.251058 5.568677 6.128370 2.574070 3.094460 6.136313 5.432597 4.023070 4.158124 6.299807 4.919977 1.796263 0.000000 2.125189 4.692841 3.922175 5.507989 4.749411 6.238756 3.515149 6.034864 6.498474 5.379221 5.111897 2.181091 7.201829 3.496441 1.111024 2.180880 7.509378 5.300746 6.325700 4.917712 7.269509 3.827445 6.241338 6.917483 7.364997 5.739351 5.866693 6.117495 4.559911 2.447819 2.546926 8.200668 6.787680 4.328871 3.861249 0.000000 2.577378 5.541356 3.450844 5.882452 5.445848 5.942604 3.933151 6.241565 6.414572 4.616682 5.995377 3.479310 6.699968 2.179292 2.167831 1.105274 7.212233 5.687248 6.229444 5.979947 6.768224 4.086963 6.301488 7.299719 7.463102 4.841362 4.712384 7.092533 5.822586 3.818663 4.324538 7.592496 5.943693 2.538437 2.469284 2.545343 0.000000 3.371154 3.821593 2.784357 4.473655 4.643604 5.152450 3.384892 5.570447 5.222112 4.098825 4.766875 2.818602 5.463925 2.175079 2.157040 1.105695 5.720357 4.032742 4.577977 5.319294 6.089366 4.020760 5.940982 6.523907 6.264479 4.719235 4.169893 5.876433 4.499246 2.642565 3.834029 6.471376 4.841425 2.478893 3.092009 2.443396 1.794707 0.000000 8.714704 3.949354 5.388057 2.988635 5.380736 4.307492 6.006437 5.250165 2.781920 5.117218 4.277495 6.597570 2.187722 6.526626 7.583094 7.108517 1.108092 2.875844 2.185546 6.279435 4.595265 6.971049 6.269002 5.206184 2.764914 6.143422 4.949252 4.339209 4.750700 5.916649 7.276275 2.571370 3.086474 6.381372 7.416828 8.099794 8.067701 6.525260 0.000000 8.853283 4.589639 5.466895 3.894953 6.219967 4.760649 6.459623 6.034860 3.509069 5.128600 5.358289 7.054876 2.190150 6.290510 7.730926 6.919611 1.105828 3.514125 2.188992 7.247342 4.943370 7.381717 6.922107 6.240607 3.888714 6.143488 4.590695 5.693090 5.797705 6.413110 7.920015 2.526266 2.520356 5.852149 7.215232 8.260310 7.723273 6.277404 1.781338 0.000000 7.921182 2.576074 5.175233 3.299561 5.699650 5.312592 5.840904 6.165160 3.962135 5.533653 4.512695 5.872663 3.481189 5.955102 6.561485 6.018226 2.211943 2.124561 1.103706 6.574749 5.970026 6.933806 7.159387 6.443424 4.470608 6.658189 5.313440 4.994014 4.445524 4.948457 6.639932 4.367445 3.739074 5.799014 7.028491 6.789307 6.877940 5.144419 2.523828 2.591204 0.000000 6.826572 2.865247 3.929661 3.078159 5.163660 4.443300 4.937901 5.517939 3.459434 4.251309 4.397830 5.138405 2.788408 4.486559 5.572661 4.725528 2.184366 2.143871 1.108412 6.170736 5.093272 5.938882 6.355832 6.055366 4.321681 5.343502 3.841162 5.145457 4.498433 4.415578 6.095175 3.782572 2.521790 4.152191 5.559606 5.962223 5.507710 3.924521 3.100390 2.496264 1.774022 0.000000 0.990790 6.242955 4.216185 6.272785 4.551722 6.201957 3.351991 5.603801 6.957321 5.366207 5.538760 2.659111 7.923387 3.849680 2.028124 3.283651 8.617337 6.577618 7.738367 4.384752 7.096634 2.915339 5.399083 6.489532 7.699233 5.272344 6.112105 6.387148 5.287161 3.637015 2.481504 8.749035 7.540703 4.893242 3.540866 2.407865 3.512213 4.134741 9.152756 9.455244 8.410901 7.464754 0.000000 C15H24N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:17,13,19,16,14,8,12,10,11,6,5,15,9,7,18,3,4,1,2/CRV:15.3,19.1/rA:43OO1NNCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5s6;s4s6;s3s6;s4s5;s7;s9;s3;s1s12;s14s15;s13;s2s4;s17s18;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6266098 0.3095662 0.2830670 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= 13203 NPrTT= 66174 LenC2= 12397 LenP2D= 40821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.18D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.453747008789 -844.420499922265 0.033247086524 -844.697817498359 -0.277317576094 -844.660520226138 0.037297272222 -844.823372749226 -0.162852523088 -844.842936071610 -0.019563322384 -844.843765515700 -0.000829444090 -844.843800009113 -0.000034493412 -844.843804577202 -0.000004568089 -844.843432031236 0.000372545966 -844.843434018735 -0.000001987499 -844.843432864844 0.000001153891 -844.843434374729 -0.000001509885 -844.843434426256 -0.000000051527 -844.843434428520 -0.000000002264 -844.843434428765 -0.000000000246 -844.843434428754 0.000000000011 -844.843434428767 -0.000000000013 -844.843434429 18 8.405933680293e+02 -5.264704406769e+03 1.931289301136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297774. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.11D+02 7.31D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 4.74D+01 1.50D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.21D-01 2.17D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.91D-05 4.49D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-09 4.02D-06. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D-13 4.35D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 584 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.130 -1.335 169.467 -9.083 -1.434 154.079 265.102 -6.000 308.953 -15.231 6.583 266.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4794.900S Wed Nov 8 17:07:12 2017 -18.74812 -18.70893 -14.01558 -13.97966 -9.97779 -9.94314 -9.94061 -9.91988 -9.91708 -9.91662 -9.90964 -9.90664 -9.90453 -9.90125 -9.89989 -9.89655 -9.89482 -9.88276 -9.88236 -0.92314 -0.91409 -0.85188 -0.83209 -0.74141 -0.73773 -0.71296 -0.69278 -0.66256 -0.65144 -0.61855 -0.58529 -0.56870 -0.56159 -0.54936 -0.53402 -0.49397 -0.48433 -0.47164 -0.44271 -0.43367 -0.43205 -0.42133 -0.41178 -0.40037 -0.39893 -0.39459 -0.38368 -0.37253 -0.37182 -0.36553 -0.36125 -0.35376 -0.34790 -0.33801 -0.33237 -0.32630 -0.31508 -0.31111 -0.30565 -0.29903 -0.29547 -0.28953 -0.28419 -0.28081 -0.27527 -0.26690 -0.25774 -0.25345 -0.20986 -0.19185 -0.18088 -0.15163 -0.00441 0.04791 0.06900 0.07840 0.09055 0.09377 0.09799 0.10130 0.10565 0.10836 0.11133 0.11828 0.12616 0.12834 0.13375 0.13829 0.14423 0.14595 0.15001 0.15486 0.16090 0.16468 0.16588 0.16957 0.17359 0.18124 0.18613 0.18970 0.19140 0.19706 0.20051 0.20380 0.20576 0.21237 0.21831 0.22213 0.22901 0.23118 0.23351 0.24048 0.24197 0.24585 0.25493 0.25871 0.27268 0.28192 0.28687 0.29403 0.30752 0.31626 0.32912 0.33382 0.33883 0.34382 0.34977 0.35500 0.36208 0.36979 0.37888 0.38454 0.39284 0.39677 0.40789 0.41970 0.42588 0.42750 0.43256 0.44860 0.45725 0.46307 0.47215 0.47470 0.48056 0.48851 0.49594 0.49827 0.50245 0.51521 0.52432 0.53451 0.53731 0.56391 0.58040 0.58773 0.59736 0.61159 0.62980 0.64596 0.66613 0.68287 0.70798 0.72511 0.75739 0.77316 0.79490 0.80411 0.83259 0.83575 0.84647 0.86322 0.87188 0.87670 0.88187 0.90609 0.91765 0.93421 0.95270 0.97426 0.99243 0.99962 1.00938 1.01511 1.02835 1.04246 1.04857 1.05354 1.06299 1.07750 1.08276 1.08951 1.11423 1.13218 1.13613 1.15027 1.16501 1.17607 1.18357 1.18862 1.20560 1.21350 1.22207 1.22494 1.25215 1.25916 1.28925 1.32323 1.37132 1.40642 1.41660 1.46215 1.46726 1.50211 1.55807 1.59267 1.63902 1.74312 1.76321 22.43477 22.45854 22.53029 22.57558 22.58194 22.60084 22.61493 22.65019 22.66125 22.67493 22.67701 22.68652 22.69505 22.70072 22.71205 31.55192 31.59076 41.51642 41.60311 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 O O N N 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 -0.458239 -0.316705 -0.109713 -0.153399 -0.071462 -0.074053 0.030030 -0.553590 -0.039175 -0.438749 -0.497732 -0.575944 -0.456734 -0.370847 -0.102837 -0.416700 -0.423270 0.216986 -0.494999 0.202776 0.199194 0.194417 0.229112 0.215989 0.215388 0.179911 0.208738 0.208200 0.272733 0.279788 0.199824 0.213914 0.215471 0.197686 0.208020 0.214358 0.209194 0.212466 0.209805 0.215066 0.246115 0.227537 0.331429 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 O O N N C C C C C C C C C C C C C C C -0.126809 -0.316705 -0.109713 -0.153399 0.131314 0.125142 0.224447 -0.108489 0.176214 -0.050100 -0.016799 -0.096333 -0.027348 0.034859 0.111521 0.004960 0.001601 0.216986 -0.021347 0.00000 -6.16913749e-01 1.40590763e+00 2.37361849e-01 1.77130316e+02 -1.33458949e+00 1.69466768e+02 -9.08265130e+00 -1.43351043e+00 1.54079208e+02 -26.7428 -18.1502 0.0004 0.0007 0.0007 9.4319 37.7085 46.9562 73.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6558 46.7232 73.9323 96.9255 117.8958 173.7067 209.0396 248.0099 279.5822 289.5702 294.8982 313.5994 333.3238 335.3677 361.9674 369.2639 393.5914 403.0647 438.7011 451.2562 459.6869 484.7387 496.7166 526.3171 530.3883 562.6364 618.6389 665.7516 683.6575 703.3146 725.2717 795.7675 800.8158 833.0974 840.5738 865.4030 885.5847 894.5293 900.8625 917.6273 927.8081 932.9335 942.7924 977.7587 988.1930 1011.0549 1023.4948 1033.7795 1048.4925 1058.6281 1074.8331 1087.6006 1091.8671 1097.7968 1106.5622 1111.3752 1119.0815 1135.2541 1155.4217 1159.4224 1168.4565 1176.7625 1189.3574 1224.1944 1226.5629 1233.3050 1245.8658 1251.8479 1263.1374 1267.2031 1283.5883 1296.2393 1303.3471 1311.8221 1315.0039 1319.3643 1328.3956 1332.3777 1340.7890 1344.0727 1348.5722 1350.4877 1357.7585 1360.5714 1364.0273 1377.1740 1381.0147 1402.0414 1426.5762 1442.6857 1451.0929 1460.8722 1463.2285 1466.8416 1475.0655 1476.0408 1485.0016 1487.9353 1570.3546 2798.0078 2809.9235 2876.7656 2893.4356 2945.5505 2951.9346 2966.4601 2969.8872 2985.8107 2987.6761 2989.5138 2990.7558 2994.4248 3003.5227 3005.1185 3020.3144 3030.4972 3038.3552 3044.3731 3052.8062 3071.1653 3071.4024 3087.2734 3556.4579 4.3491 4.2410 3.6653 3.3507 4.3695 4.6511 3.4789 2.3772 2.6004 1.6985 1.7347 2.4438 2.9013 2.5236 2.8609 2.6742 2.8469 2.3827 3.8094 3.3798 3.1329 3.0280 3.0964 2.6662 2.5399 3.5125 3.3131 3.9462 3.0730 4.2188 3.3340 2.6709 2.6138 2.5625 2.1424 1.8177 2.5697 1.9714 2.6431 2.2734 1.8381 2.2341 2.6048 2.2260 2.0868 2.0644 1.7933 2.1634 1.9882 1.8066 1.5209 1.5888 1.9622 2.5946 1.9797 1.6854 1.8853 2.0313 1.8091 1.4656 1.5559 1.4260 1.4074 1.2572 1.1966 1.5115 1.5322 1.5850 1.3424 1.2667 1.6744 1.5601 1.4766 1.5707 1.3842 1.5648 1.3579 1.6260 1.4847 1.3796 1.5459 1.3797 1.4607 1.4721 1.4209 1.4604 1.6200 1.4878 1.9653 1.0889 1.2564 1.0928 1.1009 1.0919 1.0926 1.1013 1.0980 1.0917 7.5936 1.0769 1.0748 1.0696 1.0827 1.0710 1.0783 1.0632 1.0691 1.0632 1.0772 1.0684 1.0646 1.0832 1.0750 1.0801 1.0802 1.1021 1.0989 1.0991 1.1022 1.1020 1.0977 1.0901 1.0660 0.0036 0.0055 0.0118 0.0185 0.0358 0.0827 0.0896 0.0862 0.1198 0.0839 0.0889 0.1416 0.1899 0.1672 0.2208 0.2148 0.2598 0.2281 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