Gaussian 09 GINC-KIMIK2027 CBGUSER 000177267 EM64L-G09RevD.01 2-Oct-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 310.1962999999998 0 1 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6861.inp" -scrdir="/scratch/" chk=000177267.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 000177267 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 8 38 10 39 13 46 21 24 59 7 9 29 8 11 25 10 26 10 13 27 28 12 30 31 14 32 33 34 35 15 36 37 16 40 41 17 42 43 18 44 45 19 47 48 20 49 50 21 51 52 22 23 53 54 24 55 56 57 58 1.4211 1.0012 1.4223 0.9966 1.4379 0.9871 1.2091 1.4343 0.9773 1.5045 1.5005 1.0253 1.5552 1.5414 1.1159 1.5559 1.1079 1.5545 1.5385 1.1235 1.1069 1.5329 1.1136 1.1077 1.5342 1.1066 1.1101 1.1087 1.1039 1.5347 1.107 1.1071 1.5347 1.1075 1.1072 1.5346 1.1071 1.107 1.5348 1.1073 1.1076 1.5329 1.1072 1.107 1.5332 1.1102 1.1081 1.5144 1.1107 1.1076 1.5201 1.5289 1.1109 1.1073 1.5303 1.1098 1.1112 1.1068 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 8 10 13 24 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 13 2 2 2 8 8 9 7 7 7 12 12 30 11 11 11 14 14 32 3 3 3 9 9 34 12 12 12 15 15 36 14 14 14 16 16 40 15 15 15 17 17 42 16 16 16 18 18 44 17 17 17 19 19 47 18 18 18 20 20 49 19 19 19 21 21 51 4 4 20 21 21 21 23 23 53 22 22 22 24 24 55 5 5 5 23 23 57 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 38 39 46 59 9 29 29 8 11 25 11 25 25 7 10 26 10 26 26 10 13 27 13 27 27 8 9 28 9 28 28 12 30 31 30 31 31 14 32 33 32 33 33 9 34 35 34 35 35 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 20 22 22 23 53 54 53 54 54 24 55 56 55 56 56 23 57 58 57 58 58 110.7208 110.208 110.4171 110.7048 109.1392 110.1088 110.702 106.2642 109.6352 110.7572 110.1236 110.3937 109.6189 111.4393 110.0097 103.7222 103.7601 115.1154 112.9423 106.7711 113.3168 106.4718 112.0382 109.4414 108.6101 110.5537 110.5143 103.4076 104.45 113.2174 114.8341 111.9842 109.4873 109.1996 109.6871 109.9737 106.3474 111.4248 110.042 109.3504 110.0344 110.1087 105.7219 111.6625 102.7823 109.6499 111.8235 111.6241 108.9223 111.2698 110.0259 109.9196 109.8412 109.7793 105.8632 111.4405 109.835 109.8999 109.8786 109.8899 105.7398 111.3644 109.8455 109.8712 109.8814 109.9068 105.8228 111.4409 109.8951 109.8791 109.9134 109.861 105.692 111.1608 109.7652 109.8212 110.0198 110.0812 105.8565 111.6155 110.4691 110.3828 109.4213 109.6637 105.0822 111.8215 109.9347 110.149 108.6969 110.6153 105.415 123.0764 122.2613 114.6608 111.4653 108.04 110.992 110.3601 110.2141 105.5853 111.5405 110.3094 109.7149 109.5163 110.6913 104.8641 110.4805 102.4217 108.985 112.5288 112.3655 109.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 38 38 38 39 39 39 46 46 46 59 59 59 9 9 9 29 29 29 7 7 7 29 29 29 6 6 6 11 11 11 25 25 25 6 6 6 8 8 8 25 25 25 1 1 1 7 7 7 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 10 10 10 27 27 27 7 7 7 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 19 19 51 51 52 52 4 4 4 20 20 20 21 21 21 53 53 53 54 54 54 22 22 22 55 55 55 56 56 56 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 8 8 10 10 10 13 13 13 24 24 24 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 10 26 8 9 28 9 34 35 23 57 58 8 11 25 8 11 25 10 13 27 10 13 27 1 10 26 1 10 26 1 10 26 12 30 31 12 30 31 12 30 31 2 9 28 2 9 28 2 9 28 2 8 28 2 8 28 2 8 28 3 34 35 3 34 35 3 34 35 14 32 33 14 32 33 14 32 33 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 21 51 52 21 51 52 21 51 52 4 22 4 22 4 22 23 53 54 23 53 54 24 55 56 24 55 56 24 55 56 5 57 58 5 57 58 5 57 58 46.9454 -67.5712 171.3673 -58.0589 57.0817 -179.5386 -79.4124 160.5694 44.8416 58.934 179.005 -64.987 -13.9154 105.0711 -133.8338 107.7894 -133.2242 -12.129 -5.7456 118.0782 -122.5929 -127.0906 -3.2669 116.0621 -90.5626 27.7734 151.6924 150.7718 -90.8921 33.0268 29.5918 147.9278 -88.1532 63.6546 -58.2317 -174.2957 -179.7671 58.3466 -57.7175 -58.1251 179.9886 63.9245 -152.6012 88.51 -37.1144 88.08 -30.8088 -156.4333 -37.2424 -156.1312 78.2444 -95.9333 22.9823 147.5817 139.4573 -101.6271 22.9723 18.9278 137.8434 -97.5572 -67.9155 46.6349 168.9455 52.9787 167.5291 -70.1603 173.9896 -71.46 50.8506 177.6714 55.3354 -60.3746 -60.5568 177.1072 61.3972 56.0656 -66.2704 178.0196 179.7102 -58.315 57.8864 -57.9495 64.0254 -179.7732 58.196 -179.8292 -63.6278 -179.9587 -57.9529 57.9767 57.9594 179.9651 -64.1053 -58.0534 63.9524 179.8819 179.9986 58.0332 -57.9862 58.0181 -63.9473 -179.9668 -57.9309 -179.8963 64.0842 -179.9629 57.9455 -57.9489 -58.0183 179.8902 63.9957 58.0425 -64.049 -179.9435 179.9463 57.9966 -57.9884 -57.9727 -179.9224 64.0926 57.9218 -64.0279 179.9871 179.7293 -58.2873 57.497 -58.4692 63.5142 179.2985 57.8151 179.7986 -64.4172 176.2041 55.3714 -60.3667 53.6188 -67.2139 177.0481 -61.1512 178.0161 62.278 -13.4561 166.114 108.0932 -72.3366 -136.6216 42.9486 -22.8107 98.6051 -146.0784 157.6153 -80.969 34.3475 169.5128 -68.5455 46.4905 49.456 171.3976 -73.5663 -66.7775 55.1642 170.2002 171.1659 57.3676 -66.8827 48.7675 -65.0308 170.7189 -66.3705 179.8312 55.5809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 352 354 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 59 59 59 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= 23005 NPrTT= 114135 LenC2= 14456 LenP2D= 44175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.15D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 352 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00199 0.00230 0.00296 0.00301 0.00308 0.00316 0.00319 0.00328 0.00337 0.00352 0.00400 0.00427 0.00463 0.00609 0.00659 0.00862 0.01038 0.01235 0.01402 0.02012 0.02753 0.03168 0.03408 0.03415 0.03422 0.03444 0.03453 0.03471 0.03555 0.03600 0.03730 0.03778 0.04009 0.04036 0.04229 0.04640 0.04750 0.04770 0.04772 0.04773 0.04782 0.04784 0.04800 0.04814 0.04873 0.04923 0.05121 0.05222 0.05352 0.05410 0.05655 0.05747 0.05966 0.06117 0.06215 0.06631 0.06729 0.07008 0.07128 0.08295 0.08366 0.08369 0.08413 0.08424 0.08435 0.08438 0.08444 0.08587 0.09466 0.09670 0.09777 0.11719 0.11739 0.12010 0.12127 0.12172 0.12228 0.12270 0.12288 0.12290 0.12322 0.12379 0.12404 0.12663 0.13131 0.13407 0.13757 0.14065 0.15798 0.16031 0.16232 0.17024 0.18459 0.19707 0.21056 0.21761 0.21856 0.21900 0.21903 0.21920 0.21930 0.22001 0.22062 0.22077 0.22275 0.23222 0.24298 0.24734 0.24924 0.25115 0.26127 0.26934 0.27761 0.28504 0.28932 0.28994 0.28999 0.29022 0.29074 0.29135 0.29163 0.29309 0.29474 0.29838 0.30094 0.30606 0.31312 0.31642 0.31957 0.32078 0.32325 0.32391 0.32500 0.32544 0.32583 0.32605 0.32712 0.32745 0.32774 0.32847 0.32853 0.32861 0.32868 0.32887 0.32899 0.32904 0.32910 0.32915 0.32922 0.32924 0.32953 0.32958 0.32977 0.32997 0.33086 0.33215 0.33317 0.34329 0.34953 0.40595 0.41327 0.43101 0.43840 0.44958 0.48568 0.49771 0.50430 0.51926 0.63683 0.91190 RFO step: Lambda=-2.98776257D-08. 1 2 3 0.00148312 0.00000252 0.00000000 0.00000049 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.75638 1.89916 2.78342 1.88107 2.79718 1.86638 2.38073 2.77956 1.87252 2.83376 2.79952 1.93736 2.96781 2.91605 2.10140 2.94968 2.08157 2.93479 2.91957 2.09729 2.07902 2.91873 2.09670 2.09692 2.92039 2.09965 2.09678 2.09804 2.09941 2.92008 2.09765 2.09788 2.92026 2.09822 2.09817 2.91992 2.09816 2.09804 2.92033 2.09781 2.09761 2.91855 2.09885 2.09857 2.90993 2.09075 2.09357 2.89087 2.10301 2.09836 2.90107 2.91405 2.10428 2.09392 2.90698 2.09017 2.09348 2.08592 2.10390 1.85206 1.85106 1.92983 1.89794 1.93428 2.02245 2.03372 1.80894 1.94850 1.94977 1.98626 1.87212 1.89679 1.96820 1.96714 1.83675 1.82401 1.96005 1.91014 1.73995 2.04684 1.92018 2.03323 1.88976 1.83058 1.94293 1.89866 1.84224 1.82287 1.95133 2.00753 1.98528 1.90159 1.88771 1.90831 1.91013 1.86711 1.97419 1.90882 1.90655 1.90647 1.90013 1.86446 1.93011 1.90372 1.92197 1.90382 1.90395 1.89993 1.97770 1.90714 1.90512 1.90895 1.90672 1.85414 1.97853 1.90619 1.90787 1.90566 1.90717 1.85432 1.97713 1.90593 1.90702 1.90686 1.90878 1.85409 1.97863 1.90813 1.90720 1.90677 1.90525 1.85371 1.97062 1.90479 1.90549 1.90976 1.91526 1.85427 1.96672 1.92132 1.91701 1.90172 1.90669 1.84641 1.99972 1.92086 1.94177 1.86510 1.89648 1.83080 2.13247 2.12211 2.02857 1.98671 1.85629 1.90924 1.91748 1.94538 1.84102 1.95757 1.92039 1.89475 1.90385 1.92516 1.85962 1.96398 1.81676 1.93392 1.93874 1.91975 1.88721 1.02969 -1.03060 -3.11118 -1.15428 0.84507 3.00835 3.05992 0.96624 -1.11769 0.99395 3.09486 -1.16351 0.37461 2.51957 -1.63558 2.74281 -1.39540 0.73262 -0.67241 1.53846 -2.65559 -3.03518 -0.82431 1.26483 -2.05270 0.08982 2.15873 2.11065 -2.03002 0.03890 0.01205 2.15457 -2.05970 1.07279 -1.06087 -3.08453 3.11305 0.97939 -1.04427 -1.08549 3.06404 1.04038 -2.58455 1.65268 -0.52884 1.55543 -0.49053 -2.67204 -0.54712 -2.59308 1.50858 -1.38264 0.69359 2.83897 2.68049 -1.52646 0.61891 0.62393 2.70017 -1.43764 -1.02318 1.07044 -3.13946 1.03538 3.12900 -1.08090 3.12405 -1.06551 1.00777 3.10123 0.97223 -1.06270 -1.05201 3.10217 1.06725 0.98784 -1.14116 3.10710 3.11619 -1.03364 0.98716 -1.03668 1.09668 3.11748 0.99331 3.12667 -1.13572 -3.13694 -1.00794 1.01408 1.01389 -3.14029 -1.11827 -1.00881 1.12020 -3.14097 3.12585 0.99645 -1.02467 0.99655 -1.13285 3.12922 -1.02478 3.12901 1.10789 -3.14032 1.01095 -1.01104 -1.01143 3.13984 1.11784 1.01118 -1.12073 3.14046 3.12473 0.99684 -1.02302 -1.02578 3.12951 1.10966 0.99437 -1.13353 3.12980 3.13337 -1.02303 1.00329 -1.02471 1.10207 3.12839 1.00342 3.13021 -1.12666 3.06413 0.96217 -1.05941 0.92630 -1.17566 3.08594 -1.08316 3.09807 1.07648 -0.21203 2.91948 1.92054 -1.23114 -2.39567 0.73584 -0.39847 1.71538 -2.58740 2.75314 -1.41620 0.56421 2.93926 -1.22133 0.80753 0.85990 2.98250 -1.27183 -1.17432 0.94827 2.97713 3.09310 1.06402 -1.02477 0.96106 -1.06802 3.12638 -1.07576 -3.10484 1.08956 0.00003 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0.00001 0.00012 0.00008 0.00008 -0.00091 -0.00091 -0.00095 -0.00129 -0.00125 -0.00125 -0.00016 -0.00020 -0.00020 -0.00033 -0.00040 -0.00032 -0.00031 -0.00037 -0.00029 0.00030 0.00028 0.00024 0.00020 0.00017 0.00014 0.00011 0.00022 0.00013 0.00007 0.00018 0.00010 0.00010 0.00021 0.00012 -0.00033 -0.00037 -0.00034 -0.00033 -0.00037 -0.00033 -0.00039 -0.00042 -0.00039 -0.00008 -0.00002 -0.00002 -0.00013 -0.00007 -0.00007 -0.00005 0.00001 0.00001 -0.00003 -0.00013 -0.00007 0.00003 -0.00008 -0.00002 0.00000 -0.00011 -0.00005 -0.00013 -0.00007 -0.00015 -0.00015 -0.00009 -0.00017 -0.00010 -0.00004 -0.00012 0.00008 0.00007 0.00007 0.00011 0.00009 0.00009 0.00011 0.00010 0.00010 -0.00069 -0.00066 -0.00065 -0.00066 -0.00063 -0.00063 -0.00068 -0.00065 -0.00065 0.00037 0.00031 0.00033 0.00035 0.00029 0.00031 0.00034 0.00029 0.00030 -0.00012 -0.00008 -0.00008 -0.00007 -0.00003 -0.00003 -0.00007 -0.00003 -0.00004 0.00060 0.00056 0.00056 0.00056 0.00051 0.00052 0.00055 0.00051 0.00051 -0.00012 -0.00007 -0.00007 -0.00009 -0.00005 -0.00004 -0.00007 -0.00003 -0.00003 0.00040 0.00033 0.00038 0.00037 0.00030 0.00035 0.00033 0.00027 0.00031 -0.00106 -0.00061 -0.00064 -0.00103 -0.00058 -0.00061 -0.00108 -0.00063 -0.00066 -0.00238 -0.00211 -0.00281 -0.00254 -0.00274 -0.00248 0.00165 0.00189 0.00170 0.00139 0.00163 0.00143 0.00097 0.00100 0.00091 0.00076 0.00079 0.00069 0.00083 0.00087 0.00077 0.00003 0.00006 0.00005 0.00003 0.00006 0.00005 0.00013 0.00016 0.00015 2.75644 1.89916 2.78351 1.88106 2.79709 1.86638 2.38073 2.77960 1.87252 2.83377 2.79953 1.93738 2.96782 2.91607 2.10140 2.94968 2.08157 2.93473 2.91964 2.09728 2.07901 2.91872 2.09669 2.09692 2.92041 2.09965 2.09679 2.09805 2.09941 2.92008 2.09764 2.09788 2.92027 2.09823 2.09818 2.91993 2.09816 2.09803 2.92032 2.09781 2.09762 2.91856 2.09885 2.09857 2.90997 2.09075 2.09359 2.89094 2.10306 2.09831 2.90102 2.91399 2.10427 2.09397 2.90696 2.09017 2.09348 2.08592 2.10390 1.85199 1.85100 1.92994 1.89794 1.93437 2.02252 2.03362 1.80896 1.94856 1.94976 1.98617 1.87210 1.89682 1.96820 1.96724 1.83675 1.82399 1.96002 1.91009 1.73997 2.04679 1.92017 2.03322 1.88980 1.83059 1.94282 1.89861 1.84232 1.82293 1.95136 2.00748 1.98534 1.90157 1.88766 1.90832 1.91012 1.86711 1.97419 1.90884 1.90656 1.90647 1.90012 1.86445 1.93011 1.90380 1.92197 1.90374 1.90398 1.89989 1.97770 1.90715 1.90511 1.90897 1.90670 1.85414 1.97854 1.90617 1.90789 1.90562 1.90718 1.85434 1.97713 1.90590 1.90705 1.90684 1.90879 1.85409 1.97864 1.90813 1.90717 1.90680 1.90522 1.85371 1.97065 1.90478 1.90552 1.90971 1.91526 1.85426 1.96671 1.92133 1.91698 1.90166 1.90674 1.84646 1.99978 1.92064 1.94189 1.86485 1.89669 1.83088 2.13249 2.12221 2.02844 1.98684 1.85634 1.90907 1.91758 1.94538 1.84091 1.95760 1.92036 1.89481 1.90388 1.92516 1.85952 1.96399 1.81675 1.93390 1.93871 1.91979 1.88722 1.02980 -1.03053 -3.11111 -1.15519 0.84416 3.00741 3.05863 0.96499 -1.11895 0.99379 3.09466 -1.16371 0.37427 2.51918 -1.63590 2.74250 -1.39578 0.73233 -0.67211 1.53873 -2.65535 -3.03498 -0.82413 1.26496 -2.05259 0.09004 2.15887 2.11072 -2.02983 0.03900 0.01215 2.15478 -2.05958 1.07246 -1.06124 -3.08487 3.11272 0.97902 -1.04461 -1.08587 3.06361 1.03999 -2.58463 1.65266 -0.52886 1.55530 -0.49059 -2.67212 -0.54718 -2.59307 1.50859 -1.38267 0.69346 2.83890 2.68052 -1.52654 0.61890 0.62393 2.70006 -1.43769 -1.02330 1.07037 -3.13961 1.03523 3.12891 -1.08107 3.12396 -1.06555 1.00765 3.10131 0.97230 -1.06263 -1.05191 3.10227 1.06734 0.98795 -1.14106 3.10720 3.11550 -1.03430 0.98651 -1.03734 1.09604 3.11685 0.99263 3.12602 -1.13636 -3.13657 -1.00763 1.01441 1.01424 -3.14000 -1.11797 -1.00846 1.12048 -3.14067 3.12573 0.99637 -1.02475 0.99648 -1.13288 3.12918 -1.02485 3.12897 1.10785 -3.13971 1.01151 -1.01048 -1.01088 3.14035 1.11836 1.01174 -1.12022 3.14098 3.12462 0.99676 -1.02309 -1.02587 3.12947 1.10961 0.99429 -1.13356 3.12977 3.13377 -1.02270 1.00367 -1.02434 1.10238 3.12874 1.00376 3.13048 -1.12634 3.06307 0.96156 -1.06006 0.92526 -1.17624 3.08533 -1.08424 3.09743 1.07582 -0.21440 2.91737 1.91773 -1.23368 -2.39841 0.73337 -0.39682 1.71727 -2.58570 2.75453 -1.41457 0.56565 2.94023 -1.22032 0.80844 0.86066 2.98329 -1.27114 -1.17349 0.94914 2.97790 3.09313 1.06408 -1.02472 0.96109 -1.06796 3.12642 -1.07563 -3.10468 1.08971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.009742 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.969953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 8 38 10 39 13 46 21 24 59 7 9 29 8 11 25 10 26 10 13 27 28 12 30 31 14 32 33 34 35 15 36 37 16 40 41 17 42 43 18 44 45 19 47 48 20 49 50 21 51 52 22 23 53 54 24 55 56 57 58 1.4586 1.005 1.4729 0.9954 1.4802 0.9876 1.2598 1.4709 0.9909 1.4996 1.4814 1.0252 1.5705 1.5431 1.112 1.5609 1.1015 1.553 1.545 1.1098 1.1002 1.5445 1.1095 1.1096 1.5454 1.1111 1.1096 1.1102 1.111 1.5452 1.11 1.1101 1.5453 1.1103 1.1103 1.5452 1.1103 1.1102 1.5454 1.1101 1.11 1.5444 1.1107 1.1105 1.5399 1.1064 1.1079 1.5298 1.1129 1.1104 1.5352 1.5421 1.1135 1.1081 1.5383 1.1061 1.1078 1.1038 1.1133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 8 10 13 24 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 13 2 2 2 8 8 9 7 7 7 12 12 30 11 11 11 14 14 32 3 3 3 9 9 34 12 12 12 15 15 36 14 14 14 16 16 40 15 15 15 17 17 42 16 16 16 18 18 44 17 17 17 19 19 47 18 18 18 20 20 49 19 19 19 21 21 51 4 4 20 21 21 21 23 23 53 22 22 22 24 24 55 5 5 5 23 23 57 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 38 39 46 59 9 29 29 8 11 25 11 25 25 7 10 26 10 26 26 10 13 27 13 27 27 8 9 28 9 28 28 12 30 31 30 31 31 14 32 33 32 33 33 9 34 35 34 35 35 15 36 37 36 37 37 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 20 22 22 23 53 54 53 54 54 24 55 56 55 56 56 23 57 58 57 58 58 106.1149 106.0581 110.571 108.7437 110.8261 115.8779 116.5234 103.6446 111.6406 111.7133 113.8042 107.2644 108.6779 112.7693 112.7089 105.2382 104.5083 112.3027 109.4428 99.6916 117.2755 110.0179 116.4954 108.2751 104.8847 111.3215 108.7852 105.5523 104.4425 111.8027 115.0228 113.7482 108.9532 108.1579 109.3383 109.4421 106.9774 113.1129 109.3675 109.2375 109.2327 108.8695 106.8259 110.5873 109.0752 110.1208 109.0806 109.0881 108.8579 113.3139 109.2712 109.1555 109.3745 109.2469 106.2343 113.3613 109.2166 109.3129 109.1861 109.2725 106.2448 113.2814 109.2015 109.2641 109.2549 109.365 106.2314 113.3674 109.328 109.2744 109.2496 109.1625 106.2095 112.9082 109.1365 109.1764 109.4209 109.7363 106.2418 112.6849 110.0832 109.8368 108.9604 109.2454 105.7916 114.5758 110.0574 111.2551 106.8624 108.6605 104.8969 122.1814 121.5877 116.2283 113.8303 106.3578 109.3915 109.8633 111.4622 105.4827 112.1604 110.0302 108.5611 109.0827 110.3033 106.5482 112.5275 104.0928 110.8053 111.0819 109.9936 108.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 38 38 38 39 39 39 46 46 46 59 59 59 9 9 9 29 29 29 7 7 7 29 29 29 6 6 6 11 11 11 25 25 25 6 6 6 8 8 8 25 25 25 1 1 1 7 7 7 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 10 10 10 27 27 27 7 7 7 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 19 19 51 51 52 52 4 4 4 20 20 20 21 21 21 53 53 53 54 54 54 22 22 22 55 55 55 56 56 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 8 8 10 10 10 13 13 13 24 24 24 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 10 26 8 9 28 9 34 35 23 57 58 8 11 25 8 11 25 10 13 27 10 13 27 1 10 26 1 10 26 1 10 26 12 30 31 12 30 31 12 30 31 2 9 28 2 9 28 2 9 28 2 8 28 2 8 28 2 8 28 3 34 35 3 34 35 3 34 35 14 32 33 14 32 33 14 32 33 15 36 37 15 36 37 15 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 21 51 52 21 51 52 21 51 52 4 22 4 22 4 22 23 53 54 23 53 54 24 55 56 24 55 56 24 55 56 5 57 58 5 57 58 5 57 58.9967 -59.0492 -178.2577 -66.1353 48.4192 172.3658 175.3204 55.3617 -64.0391 56.9491 177.3221 -66.6642 21.4633 144.361 -93.7121 157.1517 -79.9507 41.9762 -38.5264 88.1472 -152.1543 -173.9029 -47.2293 72.4692 -117.6111 5.1462 123.6864 120.9314 -116.3113 2.2289 0.6904 123.4477 -118.0121 61.4663 -60.7834 -176.7306 178.3645 56.1147 -59.8325 -62.1939 175.5564 59.6092 -148.0836 94.6915 -30.3003 89.1198 -28.1052 -153.0969 -31.3478 -148.5728 86.4354 -79.2196 39.74 162.6609 153.5807 -87.4597 35.4611 35.7486 154.7082 -82.3709 -58.6236 61.3318 -179.8776 59.3229 179.2783 -61.9311 178.9951 -61.0494 57.7412 177.6873 55.7045 -60.8881 -60.2758 177.7414 61.1488 56.5991 -65.3836 178.0238 178.5443 -59.2234 56.5601 -59.3974 62.8349 178.6184 56.9125 179.1449 -65.0717 -179.7335 -57.7508 58.1024 58.0917 -179.9256 -64.0724 -57.8003 64.1824 -179.9644 179.0981 57.0923 -58.7093 57.0983 -64.9075 179.291 -58.7154 179.2788 63.4773 -179.927 57.9233 -57.9283 -57.9509 179.8993 64.0477 57.9366 -64.2131 179.9353 179.0339 57.1146 -58.6148 -58.7727 179.3079 63.5786 56.973 -64.9464 179.3242 179.5291 -58.615 57.4845 -58.7117 63.1441 179.2436 57.492 179.3478 -64.5527 175.5615 55.1282 -60.7 53.0728 -67.3605 176.8113 -62.0606 177.5061 61.6778 -12.1482 167.274 110.0389 -70.5389 -137.2615 42.1607 -22.8309 98.2839 -148.247 157.7431 -81.1421 32.327 168.4074 -69.9769 46.268 49.2687 170.8844 -72.8707 -67.2836 54.3321 170.577 177.2216 60.9636 -58.7149 55.0648 -61.1932 179.1283 -61.6365 -177.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0138879 0.0312446 0.0310446 -13.99035 -9.98712 -9.96236 -9.95504 -9.94624 -9.93943 -9.93724 -9.93236 -9.90744 -9.90316 -9.89725 -9.89502 -9.88852 -9.88742 -9.88466 -9.88402 -9.88393 -9.88347 -9.88321 -0.98506 -0.96881 -0.94929 -0.93194 -0.93115 -0.83963 -0.74060 -0.73292 -0.72468 -0.70977 -0.68968 -0.68023 -0.66016 -0.63917 -0.62252 -0.60054 -0.57195 -0.55268 -0.54683 -0.53389 -0.52101 -0.51381 -0.51292 -0.49573 -0.47239 -0.46963 -0.45585 -0.45459 -0.44821 -0.44099 -0.43196 -0.42379 -0.41155 -0.40442 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-0.00096 0.00021 0.00040 0.00706 0.01552 -0.00150 -0.00448 -0.00192 -0.02103 -0.01757 -0.00279 0.00337 0.00103 0.00142 -0.00016 0.00008 -0.02262 -0.00063 -0.00007 -0.00010 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.8181 0.4166 0.5032 1.0470 -189.0683 -149.9444 -154.7930 -30.4542 -14.1884 1.7908 -24.4664 14.6575 9.8089 -30.4542 -14.1884 1.7908 566.1954 -13.4303 10.6933 -4.9576 -61.0925 141.6146 -25.9174 -8.1658 -8.7241 18.5668 -48096.5308 -926.9129 -719.5026 -855.8808 -3907.7066 340.7412 39.5946 -408.9075 36.3700 -6785.5266 -7394.1227 -294.1219 7.9883 -222.0276 41.3512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9400251 0.0300882 0.0299342 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= 272 273 274 274 274 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23005 NPrTT= 114135 LenC2= 14215 LenP2D= 43472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.11D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 270 270 270 270 270 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1135.66565001677 -1135.88149995679 -0.215849940021 -1136.17432149791 -0.292821541126 -1136.06364664739 0.110674850528 -1136.25086073844 -0.187214091054 -1136.25855758652 -0.007696848086 -1136.25873159082 -0.000174004294 -1136.25874316168 -0.000011570866 -1136.25888472444 -0.000141562759 -1136.25888690925 -0.000002184805 -1136.25888659928 0.000000309967 -1136.25888760622 -0.000001006941 -1136.25888769921 -0.000000092989 -1136.25888770042 -0.000000001213 -1136.25888770058 -0.000000000154 -1136.25888770059 -0.000000000010 -1136.25888770 16 1.131525587371e+03 -6.534657789975e+03 2.325963565855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 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. 3.21878994e-01 1.63921366e-01 1.97985178e-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 51 52 53 54 55 56 57 58 59 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023537770 0.003871894 0.027943494 -0.014462758 0.010850843 -0.031907308 0.014946095 0.007154425 0.021498330 0.001604813 -0.068055016 0.031597541 -0.022757724 -0.008425173 -0.013326238 0.010061917 0.006227706 0.009014248 -0.005257342 0.007357834 -0.009388402 -0.001174778 -0.003699489 -0.001095358 -0.004334767 -0.014502732 -0.011181586 -0.005122888 -0.001249686 0.007237573 -0.001624198 -0.000827588 0.008756276 0.000867781 -0.000766319 -0.006928209 -0.009857066 -0.013870758 -0.004025865 0.000096161 -0.004457022 0.004508786 0.000281689 0.004640256 -0.004332000 -0.000195948 -0.005214550 0.004262249 0.000063844 0.004608807 -0.004005254 -0.001235800 -0.004449611 0.003934864 -0.000110239 -0.001374487 -0.002866205 0.009735553 -0.001722761 0.002712140 -0.002404000 0.068012350 -0.030849727 -0.006185568 -0.000114524 -0.001971752 -0.002098337 -0.000170157 0.001855160 0.002728127 0.000963604 -0.005046907 0.000775789 -0.000002803 -0.005890591 -0.003895033 -0.005951198 -0.004189817 0.009940966 0.004687106 0.003449123 -0.001427317 -0.000705571 0.005722206 -0.001371648 -0.004746069 0.002598341 -0.004816121 -0.000345535 0.002723172 -0.000228599 0.001146067 -0.000174842 0.000279488 0.002471195 0.002267510 0.001125646 0.002232487 -0.000553201 -0.002500430 0.000574238 -0.006301172 -0.001993195 -0.001551226 -0.005032318 -0.000347395 0.001610920 0.001361606 0.000141371 -0.001227188 -0.001701952 -0.002572268 0.001476724 -0.002667324 0.007066667 0.000026256 -0.002092226 0.000145133 -0.000945351 -0.001504099 -0.000093560 0.001383289 0.001538177 0.000122066 -0.001254977 -0.001576929 -0.000109443 0.001413208 0.001557372 -0.000191362 0.001374502 0.001342805 -0.000026509 -0.000828238 -0.001533633 0.003730959 0.001965650 -0.001082361 0.000189700 -0.001173697 -0.001788679 0.000271188 0.001827631 0.001444047 0.000189317 0.002559627 -0.000476569 0.000143363 0.001203345 -0.000152921 -0.001415375 -0.000329067 -0.000474824 -0.003009733 0.000796871 -0.000168713 0.000783901 0.000194142 0.001098743 0.002652021 0.000353548 0.000453591 -0.001346039 0.003430417 -0.000096861 -0.000371106 0.003084555 0.000071014 0.005382431 0.002074314 0.003550115 0.005674266 0.006168354 0.004323913 -0.000001476 -0.007781372 0.007561448 0.068055016 0.010072273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1136.28510659999 -1136.28511959361 -0.000012993612 -1136.28511956576 0.000000027847 -1136.28511970022 -0.000000134461 -1136.28511970956 -0.000000009340 -1136.28511971020 -0.000000000638 -1136.28511971034 -0.000000000141 -1136.28511971038 -0.000000000046 -1136.28511971 8 1.130613475772e+03 -6.476084101279e+03 2.297609845689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796576 -18.759348 -18.755677 -18.747897 -18.724334 -13.988144 -9.993193 -9.968484 -9.943518 -9.943055 -9.941353 -9.932275 -9.920603 -9.915468 -9.910493 -9.899789 -9.892874 -9.891590 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2.396891 2.543429 2.539212 1.858704 1.389359 1.404854 1.384627 1.434835 1.515182 1.639537 1.583323 1.559104 1.565047 1.563279 1.537975 1.465548 1.457073 1.504108 1.293984 1.225234 1.271974 1.504898 1.599949 1.298632 1.293640 1.096938 1.294943 0.995910 1.073642 1.451641 1.362845 1.171054 1.179543 1.429456 1.258534 1.524962 1.236710 1.241764 1.237659 1.517593 1.349894 1.398616 1.480264 1.364419 1.564585 1.385219 1.631302 1.387037 1.404184 1.470835 1.641080 1.341019 1.276178 1.248957 1.225557 1.133333 1.178878 1.183329 1.531217 1.271794 1.899878 2.130336 1.731391 2.260231 2.248114 2.248967 2.282363 2.255875 1.822749 2.011987 1.534763 1.456229 1.584239 1.443072 1.063624 1.601156 1.003024 1.073086 1.230286 1.442092 1.112882 1.324307 1.234715 1.316760 1.403706 1.199900 1.200188 1.261054 1.263453 1.250057 1.352934 1.239749 1.534662 1.431481 1.328604 1.324105 1.324212 1.268494 1.286172 1.419717 1.352776 1.397429 1.310948 1.364981 1.505303 1.378685 1.343827 1.334347 1.588925 1.136011 1.189695 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2.900111 2.573496 2.883742 2.636547 2.751465 2.627435 2.647768 2.701422 2.639478 2.632562 2.606004 2.625918 2.644105 2.615657 2.594664 2.629029 2.657650 2.740988 2.721319 2.730256 2.752427 3.253033 2.790052 2.890195 3.020942 2.886381 2.884785 2.879453 2.983463 3.008702 3.084238 3.285808 3.183907 4.607947 5.132434 4.629367 4.961866 4.958437 57.416871 57.416910 57.413543 57.408176 57.412052 57.415153 57.414748 57.408155 57.398269 57.390056 57.402050 57.384780 57.383962 57.383215 57.374876 57.375506 57.374728 57.378637 80.072732 105.852064 105.851452 105.845689 105.846573 105.846125 1.130613475772D+03 PT24107.700S Mon Oct 2 17:38:25 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13226 0.85954 0.93706 0.90530 1.17687 1.13827 1.15545 0.42510 0.34433 0.38262 1.13228 0.85949 0.94206 0.89928 1.01663 1.32137 1.12480 0.21915 0.51536 0.38506 1.13228 0.85957 0.94128 0.89458 1.16904 1.16881 1.12563 0.38059 0.37834 0.39459 1.13245 0.85922 0.97465 0.84383 1.35357 1.07359 0.97919 0.43370 0.21083 0.30931 1.13229 0.85955 0.94427 0.88877 1.18138 1.08250 1.19765 0.42969 0.29410 0.42009 1.15945 0.83084 0.84031 0.78644 1.11612 0.93398 0.96950 0.39220 0.16269 0.11953 1.17440 0.81400 0.73000 0.59137 0.89027 0.77296 0.91517 0.08656 0.00705 0.28867 1.17445 0.81399 0.74507 0.55365 0.80271 0.94840 0.80283 0.02754 0.25373 0.02397 1.17440 0.81405 0.73511 0.56250 0.82598 0.88705 0.87355 0.10484 0.06831 0.15041 1.17445 0.81404 0.74666 0.55247 0.90421 0.86451 0.78728 0.23478 0.02375 0.07428 1.17432 0.81406 0.72700 0.61545 0.87496 0.90276 0.87490 0.05057 0.19559 0.14783 1.17427 0.81419 0.72297 0.61519 0.85952 0.90940 0.89783 0.03443 0.17933 0.16968 1.17440 0.81421 0.74623 0.61330 0.87774 0.89149 0.82624 0.17903 0.14204 0.15956 1.17429 0.81419 0.72347 0.61445 0.86842 0.89399 0.89988 0.05305 0.17142 0.18691 1.17429 0.81420 0.72381 0.61281 0.86661 0.89452 0.90043 0.05092 0.17279 0.18642 1.17429 0.81420 0.72371 0.61245 0.86785 0.89359 0.90022 0.05225 0.17153 0.18616 1.17429 0.81419 0.72375 0.61367 0.86596 0.89490 0.90084 0.04984 0.17031 0.18648 1.17428 0.81420 0.72313 0.61483 0.86873 0.89403 0.89999 0.05001 0.16415 0.17643 1.17427 0.81423 0.72238 0.61644 0.85404 0.90751 0.90516 0.04364 0.16281 0.18380 1.17424 0.81411 0.72531 0.64441 0.87957 0.90508 0.90679 0.08444 0.19118 0.21657 1.17460 0.81381 0.79124 0.33707 0.94971 0.83633 0.68777 0.03262 0.03745 0.12943 1.17423 0.81413 0.72449 0.65014 0.87715 0.90011 0.91640 0.07587 0.16921 0.22591 1.17427 0.81423 0.72507 0.61078 0.85469 0.88497 0.93461 0.05840 0.14020 0.20587 1.17440 0.81423 0.74513 0.59690 0.79390 0.84187 0.95666 0.06856 0.09865 0.23880 0.51207 0.23059 0.51455 0.21562 0.50795 0.24199 0.51685 0.23666 0.50882 0.21198 0.52180 0.31882 0.51429 0.26869 0.51515 0.29641 0.50989 0.25499 0.51385 0.25654 0.51623 0.26144 0.51565 0.28710 0.51560 0.28608 0.47086 0.17517 0.48551 0.19157 0.51508 0.28201 0.51545 0.28513 0.51550 0.28552 0.51555 0.28616 0.51510 0.28482 0.51481 0.28323 0.48269 0.15403 0.51529 0.29120 0.51571 0.29155 0.51032 0.26229 0.51308 0.27746 0.50613 0.25756 0.51033 0.25303 0.50555 0.26602 0.51132 0.25015 0.50921 0.26277 0.50832 0.26502 0.51651 0.27409 0.51878 0.29572 0.49600 0.16929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.456782 -0.415472 -0.444706 -0.170338 -0.430295 -0.311061 -0.270447 -0.146336 -0.196215 -0.176447 -0.377435 -0.376820 -0.424221 -0.400052 -0.396784 -0.396237 -0.394222 -0.379780 -0.384280 -0.541719 0.209961 -0.527639 -0.403086 -0.329088 0.257337 0.269829 0.250063 0.246487 0.279201 0.159382 0.217023 0.188439 0.235118 0.229606 0.222334 0.197251 0.198324 0.353970 0.322923 0.202902 0.199414 0.198981 0.198293 0.200080 0.201966 0.363279 0.193513 0.192737 0.227390 0.209463 0.236307 0.236642 0.228428 0.238530 0.228026 0.226662 0.209401 0.185496 0.334706 0.00000 -13.98814 -9.99319 -9.96848 -9.94352 -9.94306 -9.94135 -9.93227 -9.92060 -9.91547 -9.91049 -9.89979 -9.89287 -9.89159 -9.88768 -9.88717 -9.88670 -9.88625 -9.88603 -9.88530 -0.95942 -0.95496 -0.92273 -0.92152 -0.89771 -0.83230 -0.73715 -0.72888 -0.72132 -0.70637 -0.68838 -0.67097 -0.65684 -0.63866 -0.62043 -0.59487 -0.56559 -0.54802 -0.53527 -0.52545 -0.51854 -0.51259 -0.50883 -0.49360 -0.47292 -0.46278 -0.45104 -0.43753 -0.43672 -0.42891 -0.42218 -0.41913 -0.41300 -0.40827 -0.39991 -0.39170 -0.38844 -0.38443 -0.37379 -0.37079 -0.36783 -0.35911 -0.35493 -0.34947 -0.34306 -0.34058 -0.33115 -0.33017 -0.32154 -0.31806 -0.31726 -0.31097 -0.30231 -0.29995 -0.29919 -0.29685 -0.28577 -0.28353 -0.27792 -0.27593 -0.27320 -0.27243 -0.27007 -0.26040 -0.25862 -0.24488 -0.22355 -0.21666 -0.20312 -0.18505 -0.17827 -0.06624 0.00705 0.04114 0.04312 0.06781 0.07131 0.07805 0.08010 0.08468 0.08722 0.08844 0.09218 0.10467 0.11041 0.11614 0.11724 0.12071 0.12184 0.13011 0.13426 0.13619 0.13805 0.14029 0.14314 0.14473 0.14958 0.15062 0.15505 0.15575 0.16120 0.16502 0.16576 0.16744 0.17197 0.17678 0.17786 0.17973 0.18593 0.18826 0.19498 0.19622 0.19788 0.20567 0.20664 0.20832 0.21102 0.21568 0.22106 0.22787 0.23238 0.23359 0.23607 0.23868 0.24236 0.25398 0.25477 0.26204 0.26917 0.27605 0.27966 0.28768 0.28963 0.29437 0.29844 0.30244 0.30310 0.30736 0.31071 0.31527 0.32206 0.33064 0.34023 0.34083 0.34695 0.34801 0.35947 0.37259 0.37660 0.37816 0.38044 0.38354 0.39529 0.39991 0.40412 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13232 0.85947 0.94183 0.91162 1.21797 1.14912 1.08010 0.45439 0.38002 0.33141 1.13237 0.85942 0.94654 0.91667 1.06138 1.32687 1.04426 0.27224 0.52504 0.35290 1.13229 0.85962 0.93491 0.91238 1.29159 1.15874 1.00306 0.50057 0.45164 0.25549 1.13255 0.85915 0.97722 0.86963 1.35166 1.06214 0.95181 0.44925 0.21054 0.34491 1.13238 0.85948 0.94882 0.90483 1.14444 1.04813 1.23851 0.42723 0.27385 0.45997 1.15932 0.83106 0.82368 0.77593 0.95326 0.92667 1.17189 0.20166 0.14171 0.40090 1.17441 0.81402 0.73217 0.57810 0.89363 0.76966 0.90995 0.03561 0.02083 0.20866 1.17447 0.81401 0.74178 0.56198 0.82186 0.92716 0.79246 0.03640 0.21590 0.07380 1.17438 0.81407 0.73361 0.57051 0.78537 0.90670 0.89827 0.02894 0.11842 0.15745 1.17449 0.81401 0.74739 0.56122 0.93560 0.86800 0.73102 0.26133 0.02471 0.04246 1.17431 0.81412 0.72586 0.62468 0.85935 0.89032 0.90583 0.04940 0.16648 0.19800 1.17430 0.81420 0.72270 0.62001 0.86069 0.88874 0.90502 0.05296 0.16635 0.18632 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0.23331 0.51682 0.22394 0.50410 0.23779 0.51304 0.29243 0.51212 0.28274 0.51362 0.29444 0.51442 0.28742 0.51489 0.28266 0.51281 0.27542 0.51379 0.28931 0.51377 0.28985 0.46494 0.17033 0.48251 0.17182 0.51389 0.29282 0.51397 0.29156 0.51384 0.29220 0.51389 0.29166 0.51374 0.29068 0.51364 0.28999 0.48333 0.14391 0.51367 0.29692 0.51401 0.29593 0.51130 0.26234 0.51258 0.27937 0.50505 0.25993 0.50899 0.25555 0.50413 0.27118 0.51082 0.25332 0.51080 0.26162 0.50905 0.26485 0.51713 0.27025 0.51457 0.30722 0.49040 0.17655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458244 -0.437702 -0.500282 -0.208841 -0.437634 -0.386072 -0.137061 -0.159809 -0.187706 -0.160238 -0.408364 -0.391297 -0.333219 -0.390492 -0.386765 -0.386419 -0.386161 -0.372566 -0.374796 -0.527235 0.209860 -0.506856 -0.399853 -0.313479 0.244916 0.254022 0.253921 0.259241 0.258114 0.194528 0.205141 0.191937 0.198154 0.202452 0.211765 0.196903 0.196383 0.364735 0.345669 0.193288 0.194475 0.193959 0.194443 0.195578 0.196372 0.372765 0.189406 0.190061 0.226359 0.208051 0.235021 0.235457 0.224689 0.235860 0.227577 0.226106 0.212621 0.178207 0.333055 0.00000 5.62515153e-01 -1.08073727e+00 1.24917471e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4298 -2.7470 3.1751 4.4352 -187.6648 -146.5767 -150.2360 -55.9254 8.2796 -5.7596 -26.1723 14.9158 11.2565 -55.9254 8.2796 -5.7596 758.1289 -39.7493 45.4326 35.5590 -295.4074 384.6768 6.4651 -21.2775 5.1847 -43.8460 -50707.6119 -942.3162 -725.6253 -2334.4021 -1368.5012 90.7244 15.6335 -38.4940 15.2844 -6717.8423 -7221.6211 -273.9014 -501.7155 -74.5225 -70.1445 0 -1136.2851197 5.397E-9 8.874E-6 -19.4584613,11.0895182,8.3689431,-41.5791324,6.1556947,-4.2821443 C01 [X(C18H35N1O5)] 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0.000004988 -0.000003356 -0.000000175 -0.000003231 -0.000000978 -0.000008708 0.000000775 0.000007651 -0.000010402 -0.000002491 -0.000001041 0.000004899 0.000007567 -0.000001203 -0.000002362 0.000002436 0.000001948 0.000000319 0.000003602 -0.000000541 -0.000002150 0.000002055 0.000001646 -0.000005761 -0.000010981 -0.000006161 -0.000010319 -0.000000130 -0.000001142 -0.000003718 0.000002313 0.000000181 0.000001587 0.000003578 -0.000001942 -0.000008332 0.000005825 0.000015453 -0.000006584 -0.000003676 -0.000002195 0.000003808 -0.000002634 0.000000569 -0.000003348 0.000001595 -0.000001078 0.000002561 0.000000899 0.000003190 -0.000002886 0.000002752 0.000000568 -0.000001133 -0.000000931 -0.000000133 0.000000596 -0.000000096 -0.000008093 -0.000003983 0.000000439 -0.000000643 0.000004457 0.000001448 0.000000810 0.000000862 0.000004524 0.000004052 -0.000002241 0.000000587 -0.000000822 0.000000312 -0.000000164 0.000000678 -0.000007152 -0.000005197 0.000001763 0.000000421 -0.000001801 0.000005761 0.000010468 -0.000001702 0.000004845 0.000008098 -0.000002372 0.000000843 0.000007130 0.000003634 -0.000001342 0.000000187 -0.000000919 0.000004103 0.000002682 -0.000000088 -0.000000394 0.000001315 0.000002538 -0.000000258 0.000006100 0.000001285 310.1962999999998 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000177267 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C18H35NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-837.inp" -scrdir="/scratch/" chk=000177267-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 000177267 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000052 0.078447 0.022485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.5756675364 310 716 310 95 95 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 59 59 59 1.00e+00 60 F C18H35NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:16,17,15,18,14,19,12,23,20,22,11,24,13,21,7,9,8,10,6,5,3,4,1,2/CRV:14.3,22.1/rA:59OOOO1ONCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s2s8s9;s7;s11;s3s9;s12;s14;s15;s16;s17;s18;s19;s4s20;s21;s22;s5s23;s7;s8;s9;s10;s6;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s15;s15;s16;s16;s17;s17;s3;s18;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9400250 0.0300882 0.0299342 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= 23005 NPrTT= 114135 LenC2= 14215 LenP2D= 43472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.11D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 270 270 270 270 270 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1135.70735651818 -1135.91250606566 -0.205149547473 -1136.15862834158 -0.246122275923 -1135.05572958085 1.102898760726 -1136.16065330470 -1.104923723849 -1136.28411717133 -0.123463866621 -1136.28472099172 -0.000603820395 -1136.28508865712 -0.000367665398 -1136.28509511817 -0.000006461054 -1136.28495226203 0.000142856145 -1136.28495403191 -0.000001769886 -1136.28495359641 0.000000435508 -1136.28495415308 -0.000000556674 -1136.28495417935 -0.000000026274 -1136.28495417961 -0.000000000257 -1136.28495417964 -0.000000000031 -1136.28495418 16 1.130614141880e+03 -6.476084968737e+03 2.297610205141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311212 IEndB= 311212 NGot= 939524096 MDV= 939325935 LenX= 939325935 LenY= 939229394 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523192 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= 510000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.03D+02 2.93D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 5.85D+01 1.80D+00. 177 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 7.26D-02 4.58D-02. 176 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.94D-05 4.94D-04. 80 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.68D-09 7.62D-06. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.21D-13 1.07D-07. 1 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.06D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 791 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.697 5.637 197.724 -1.917 1.596 176.510 333.005 4.199 351.369 -6.051 5.690 313.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5828.800S Mon Oct 2 18:02:58 2017 -18.79657 -18.75934 -18.75567 -18.74789 -18.72433 -13.98815 -9.99319 -9.96848 -9.94351 -9.94305 -9.94135 -9.93226 -9.92060 -9.91547 -9.91049 -9.89978 -9.89287 -9.89159 -9.88767 -9.88717 -9.88670 -9.88625 -9.88603 -9.88530 -0.95941 -0.95496 -0.92272 -0.92152 -0.89771 -0.83229 -0.73715 -0.72888 -0.72131 -0.70637 -0.68838 -0.67097 -0.65683 -0.63866 -0.62043 -0.59487 -0.56558 -0.54802 -0.53527 -0.52544 -0.51854 -0.51259 -0.50883 -0.49360 -0.47292 -0.46278 -0.45103 -0.43753 -0.43672 -0.42891 -0.42217 -0.41912 -0.41300 -0.40826 -0.39991 -0.39170 -0.38844 -0.38443 -0.37378 -0.37079 -0.36783 -0.35911 -0.35493 -0.34947 -0.34306 -0.34058 -0.33114 -0.33017 -0.32154 -0.31806 -0.31726 -0.31097 -0.30231 -0.29994 -0.29919 -0.29685 -0.28577 -0.28353 -0.27792 -0.27593 -0.27320 -0.27243 -0.27007 -0.26039 -0.25862 -0.24487 -0.22355 -0.21666 -0.20312 -0.18505 -0.17827 -0.06624 0.00707 0.04114 0.04313 0.06782 0.07131 0.07805 0.08010 0.08468 0.08722 0.08846 0.09219 0.10468 0.11042 0.11615 0.11725 0.12072 0.12184 0.13011 0.13427 0.13619 0.13806 0.14029 0.14314 0.14474 0.14959 0.15062 0.15506 0.15576 0.16120 0.16503 0.16576 0.16745 0.17198 0.17678 0.17787 0.17974 0.18593 0.18827 0.19498 0.19622 0.19788 0.20568 0.20665 0.20832 0.21102 0.21568 0.22107 0.22788 0.23238 0.23359 0.23607 0.23869 0.24236 0.25398 0.25478 0.26205 0.26918 0.27605 0.27968 0.28770 0.28963 0.29438 0.29845 0.30244 0.30311 0.30736 0.31071 0.31529 0.32206 0.33065 0.34023 0.34084 0.34697 0.34802 0.35947 0.37259 0.37660 0.37816 0.38044 0.38355 0.39531 0.39994 0.40413 0.40540 0.40818 0.42484 0.43186 0.43572 0.44344 0.44855 0.45015 0.45584 0.46284 0.46924 0.47538 0.48257 0.48499 0.49668 0.49846 0.50634 0.50976 0.51920 0.52496 0.53623 0.54108 0.55165 0.56228 0.56900 0.57483 0.58673 0.61199 0.63788 0.63869 0.65418 0.66329 0.68572 0.70056 0.72216 0.75663 0.76249 0.78211 0.79477 0.80687 0.81182 0.82243 0.83202 0.84549 0.84910 0.85756 0.86377 0.87945 0.88939 0.89512 0.90260 0.90418 0.93002 0.93538 0.94394 0.95249 0.96118 0.96388 0.96886 0.97706 0.98223 0.99177 0.99380 1.00248 1.00923 1.01153 1.02151 1.03122 1.03947 1.04548 1.05151 1.05929 1.06025 1.07103 1.09676 1.10343 1.11033 1.11912 1.12968 1.13784 1.14816 1.16426 1.16675 1.17615 1.18052 1.18934 1.19769 1.20053 1.21243 1.22498 1.23502 1.25031 1.27216 1.31672 1.35190 1.36909 1.39887 1.42848 1.44208 1.50667 1.55479 1.58537 1.61727 1.64337 1.64452 1.79565 1.81086 22.42404 22.44300 22.50282 22.51863 22.53306 22.55653 22.58213 22.60474 22.61011 22.62147 22.63373 22.65922 22.66136 22.67646 22.68498 22.69194 22.69506 22.70649 31.51699 41.44174 41.48696 41.53005 41.54601 41.58067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458303 -0.437710 -0.500373 -0.208847 -0.437640 -0.386242 -0.137029 -0.159428 -0.187287 -0.160549 -0.408347 -0.391218 -0.333102 -0.390443 -0.386706 -0.386386 -0.386122 -0.372551 -0.374786 -0.527220 0.209850 -0.506870 -0.399751 -0.313441 0.244891 0.253941 0.253861 0.259224 0.258109 0.194512 0.205111 0.191897 0.198125 0.202401 0.211726 0.196879 0.196349 0.364729 0.345677 0.193267 0.194441 0.193934 0.194432 0.195553 0.196360 0.372758 0.189391 0.190060 0.226357 0.208039 0.235020 0.235453 0.224686 0.235861 0.227549 0.226070 0.212597 0.178191 0.333048 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 O O O O O N C C C C C C C C C C C C C C C C C C -0.093574 -0.092033 -0.127615 -0.208847 -0.104592 -0.128133 0.107862 0.094514 0.066574 0.098675 -0.008724 -0.001196 0.081025 0.002786 0.001002 0.001980 0.005790 0.006900 0.059610 -0.056747 0.209850 -0.046323 0.053868 0.077348 0.00000 5.99497342e-01 1.44110904e+00 -7.80455402e-01 2.84697156e+02 5.63738020e+00 1.97723842e+02 -1.91731320e+00 1.59575582e+00 1.76510127e+02 -20.0907 -9.2425 -2.2362 -0.0022 0.0015 0.0020 1.9328 9.6854 16.7754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5608 8.4170 15.5164 17.2160 32.0176 38.6230 46.6435 52.6394 65.8185 72.1559 74.9817 85.2163 105.6697 107.2429 113.0400 125.1371 132.3075 144.5730 149.9623 150.7288 164.0823 200.5839 212.9661 242.8448 247.1905 267.0604 288.7298 297.6718 311.1212 326.8271 343.5266 351.8920 366.5865 395.2921 428.9679 451.7987 459.0834 471.1736 484.2302 490.7381 505.6844 567.3656 618.4862 663.5450 679.3925 691.8678 710.1529 720.0633 727.6353 742.5062 763.2732 776.9559 793.5641 826.6592 841.0702 857.1062 862.0751 892.6367 906.5185 931.0510 949.7769 957.6265 964.7314 976.7180 977.9684 994.1378 999.9326 1005.0687 1013.9796 1030.2189 1034.9035 1042.4517 1048.3158 1060.6698 1066.4883 1075.8586 1078.2568 1080.3493 1085.4048 1095.6305 1104.6337 1109.8437 1120.2425 1131.0023 1149.5830 1159.6688 1185.1443 1195.9187 1198.9357 1211.9416 1217.0084 1225.1556 1230.5243 1235.5737 1240.1645 1256.1230 1262.7630 1268.1970 1270.8143 1277.3291 1279.6764 1283.3420 1285.5645 1287.9782 1295.9667 1296.2926 1300.9676 1317.0792 1325.3902 1331.3616 1338.8247 1344.2902 1349.1018 1352.2455 1355.3087 1357.4948 1361.0974 1369.1684 1384.8377 1386.1527 1402.9060 1427.3957 1435.4453 1446.3118 1448.6646 1459.5587 1459.7066 1463.1520 1465.6745 1467.5311 1467.9081 1473.7663 1481.4121 1483.3723 1486.7366 1631.6566 2938.1717 2938.9684 2945.1786 2945.6607 2946.5424 2948.1866 2949.7754 2950.4730 2951.0099 2956.3910 2961.6222 2964.9904 2979.9961 2982.2956 2986.0075 2989.0013 2992.8838 2993.9143 2994.6700 3004.5942 3007.0528 3014.0094 3019.0395 3031.5999 3041.2513 3048.9028 3055.9464 3072.8222 3074.9386 3097.7866 3298.7503 3493.7907 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