Gaussian 09 GINC-KIMIK2035 CBGUSER 000205872 EM64L-G09RevD.01 15-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 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1NNCCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4723.inp" -scrdir="/scratch/" chk=000205872.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 000205872 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 11 12 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 21 47 48 22 49 50 51 52 53 54 55 56 1.2209 1.2209 1.485 1.4898 1.4172 1.4898 1.485 1.4172 1.5453 1.1166 1.1081 1.5453 1.1177 1.1112 1.1112 1.1177 1.1081 1.1166 1.5134 1.5134 1.5349 1.1102 1.1089 1.5349 1.1089 1.1102 1.5325 1.1093 1.1094 1.5325 1.1093 1.1094 1.5347 1.1072 1.107 1.5347 1.107 1.1072 1.5351 1.1073 1.1073 1.5351 1.1073 1.1073 1.527 1.1076 1.1076 1.527 1.1076 1.1076 1.0957 1.0961 1.096 1.0957 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 3 2 2 4 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 17 17 17 21 21 47 18 18 18 22 22 49 19 19 19 51 51 52 20 20 20 54 54 55 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 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 21 21 21 22 22 22 22 22 22 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 11 11 4 12 12 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 21 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 112.6123 123.1367 117.2987 112.6117 117.2974 123.132 111.3462 107.7491 111.3081 109.8005 110.402 106.0556 111.1531 109.221 108.0519 110.0481 111.0321 107.2234 111.1541 108.0512 109.2211 111.0319 110.0473 107.2239 111.3464 111.3079 107.7486 110.4019 109.8006 106.0559 118.6598 123.7675 117.3749 118.6608 123.7672 117.3748 110.6532 110.0646 110.0727 109.7426 109.8469 106.3699 110.6528 110.0579 110.0793 109.8475 109.7417 106.3709 111.4525 109.6172 109.5593 110.5822 110.5365 104.8874 111.4526 109.6157 109.5607 110.5822 110.5364 104.8877 111.1136 110.0655 110.1005 109.764 109.7693 105.8958 111.1135 110.0992 110.0667 109.7693 109.764 105.896 111.501 109.984 109.9719 109.81 109.803 105.6037 111.5009 109.9719 109.984 109.8025 109.8104 105.6037 111.6515 109.8973 109.8896 109.6871 109.684 105.8669 111.6515 109.8892 109.8977 109.6841 109.687 105.867 111.207 111.6244 111.6302 107.4093 107.4145 107.3227 111.207 111.6301 111.6245 107.4143 107.4094 107.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 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 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 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 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 21 21 21 22 22 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 1 11 1 11 5 27 28 5 27 28 6 29 30 6 29 30 2 12 2 12 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 13 31 32 13 31 32 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 21 47 48 21 47 48 21 47 48 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -54.3739 66.088 -178.0282 95.5332 -144.0049 -28.1211 54.2704 175.8833 -67.7928 -97.5341 24.0788 140.4027 -160.7233 24.1941 -12.1139 172.8035 -54.2693 67.7938 -175.882 97.5216 -140.4153 -24.0911 54.3745 178.0287 -66.0875 -95.5193 28.1349 144.0188 12.1076 -172.8018 160.7032 -24.2062 53.5679 -66.7473 174.6972 -65.6789 174.0059 55.4504 177.7357 57.4205 -61.1351 -53.5696 -177.7373 65.6769 -174.6986 61.1338 -55.4521 66.7459 -57.4217 -174.0076 -2.5336 -123.9999 119.0691 172.2751 50.8088 -66.1222 2.7121 -118.8812 124.1867 -172.1052 66.3016 -50.6305 179.3637 56.6085 -57.9793 -58.9803 178.2645 63.6768 57.6281 -65.1272 -179.7149 -179.3092 -56.555 58.0329 -57.5921 65.1621 179.75 59.0172 -178.2286 -63.6407 179.9772 58.1777 -58.1927 -57.8224 -179.6219 64.0077 57.8826 -63.9169 179.7127 -179.954 58.2168 -58.1538 57.8474 -63.9817 179.6477 -57.8578 -179.6869 63.9425 179.9974 57.9351 -57.9576 -58.0275 179.9102 64.0176 57.9746 -64.0878 -179.9804 -179.9868 57.9688 -57.9239 -57.9656 179.99 64.0973 58.0367 -64.0078 -179.9005 179.9926 -58.0596 58.054 -57.8447 64.1031 -179.7833 57.8502 179.798 -64.0884 179.9911 -58.0705 58.0432 -57.8667 64.0717 -179.8146 57.8282 179.7665 -64.1198 -179.9941 -60.0574 60.0587 57.9371 177.8738 -62.0101 -57.9371 61.9995 -177.8844 179.9921 -60.0609 60.0552 57.9357 177.8827 -62.0013 -57.9387 62.0083 -177.8756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 14154 LenP2D= 42975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.00D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00252 0.00302 0.00302 0.00304 0.00307 0.00308 0.00335 0.00336 0.00362 0.00409 0.00409 0.00496 0.00591 0.00665 0.00883 0.01240 0.01453 0.01629 0.02682 0.03362 0.03401 0.03407 0.03434 0.03467 0.03471 0.03484 0.03484 0.03490 0.03774 0.03803 0.04157 0.04450 0.04579 0.04584 0.04767 0.04769 0.04784 0.04789 0.04799 0.04803 0.04813 0.04837 0.05295 0.05380 0.05452 0.05483 0.05483 0.05561 0.05565 0.05630 0.06055 0.06085 0.08145 0.08299 0.08300 0.08368 0.08369 0.08383 0.08396 0.08424 0.08438 0.08442 0.08903 0.08943 0.09050 0.09100 0.09321 0.09499 0.10148 0.12137 0.12184 0.12231 0.12234 0.12249 0.12249 0.12286 0.12286 0.12617 0.12935 0.13105 0.15979 0.16000 0.16000 0.16000 0.16001 0.16037 0.16272 0.17698 0.21774 0.21879 0.21895 0.21901 0.21902 0.21903 0.21909 0.21978 0.22081 0.23046 0.23049 0.23662 0.24999 0.25000 0.25150 0.25929 0.26877 0.27604 0.28954 0.28957 0.28971 0.28980 0.28995 0.29082 0.29193 0.29410 0.29658 0.29701 0.31014 0.31460 0.31674 0.31801 0.31865 0.31916 0.32174 0.32185 0.32356 0.32441 0.32473 0.32576 0.32589 0.32656 0.32668 0.32670 0.32681 0.32730 0.32781 0.32798 0.32854 0.32856 0.32858 0.32862 0.32884 0.32886 0.32890 0.32894 0.32903 0.32911 0.32918 0.32996 0.33691 0.34026 0.34121 0.34123 0.34124 0.34163 0.34180 0.34673 0.36614 0.42891 0.43870 0.82231 0.94982 RFO step: Lambda=-2.31337124D-07. 1 2 3 0.00224523 0.00000388 0.00000000 0.00000495 0.00000488 0.00000488 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 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 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 2.40356 2.40356 2.79150 2.79145 2.64143 2.79144 2.79150 2.64143 2.92362 2.09677 2.07889 2.92362 2.08334 2.09663 2.09663 2.08334 2.07889 2.09677 2.90452 2.90452 2.91322 2.09675 2.09745 2.91322 2.09744 2.09675 2.91842 2.09013 2.09051 2.91842 2.09013 2.09051 2.92045 2.09948 2.09934 2.92045 2.09934 2.09948 2.92095 2.09764 2.09757 2.92095 2.09757 2.09765 2.91794 2.09653 2.09655 2.91794 2.09655 2.09653 2.08935 2.09083 2.09089 2.08935 2.09089 2.09083 1.99229 2.20466 2.08619 1.99227 2.08617 2.20469 1.92561 1.91150 1.92631 1.90134 1.91028 1.88823 1.92942 1.87554 1.90908 1.93881 1.90803 1.90243 1.92940 1.90910 1.87554 1.90802 1.93881 1.90244 1.92559 1.92632 1.91151 1.91029 1.90133 1.88822 2.10815 2.12645 2.04858 2.10813 2.12643 2.04861 1.95965 1.91150 1.91206 1.91312 1.91149 1.85297 1.95964 1.91202 1.91155 1.91150 1.91311 1.85298 1.96061 1.90591 1.90515 1.92259 1.92087 1.84504 1.96063 1.90591 1.90514 1.92260 1.92085 1.84503 1.97052 1.91298 1.91426 1.90367 1.90447 1.85430 1.97051 1.91427 1.91297 1.90448 1.90366 1.85430 1.97854 1.90777 1.90713 1.90655 1.90667 1.85298 1.97855 1.90712 1.90777 1.90666 1.90656 1.85298 1.97151 1.90566 1.90542 1.91180 1.91141 1.85435 1.97151 1.90542 1.90567 1.91141 1.91180 1.85435 1.94701 1.93659 1.93691 1.88160 1.88144 1.87749 1.94701 1.93691 1.93659 1.88144 1.88160 1.87750 -0.95658 1.13617 -3.06998 2.19549 -1.99494 0.08209 0.95860 3.07702 -1.14326 -2.19270 -0.07427 1.98863 -3.12298 0.02254 0.02960 -3.10806 -0.95866 1.14320 -3.07707 2.19292 -1.98841 0.07450 0.95664 3.07005 -1.13609 -2.19573 -0.08232 1.99472 -0.02835 3.10685 3.12454 -0.02344 0.92129 -1.18121 3.00182 -1.17758 3.00311 0.90295 3.04422 0.94172 -1.15844 -0.92129 -3.04423 1.17757 -3.00183 1.15841 -0.90297 1.18120 -0.94174 -3.00312 -0.04794 -2.17750 2.07994 3.08969 0.96012 -1.06562 0.04689 -2.08096 2.17646 -3.08823 1.06710 -0.95866 -3.13150 1.01336 -0.99591 -1.00286 -3.14118 1.13274 1.02348 -1.11484 -3.12411 3.13138 -1.01345 0.99581 -1.02365 1.11470 3.12396 1.00270 3.14105 -1.13287 3.13675 1.01086 -1.01859 -1.01757 3.13972 1.11028 1.01008 -1.11581 3.13793 -3.13665 1.01867 -1.01077 1.01765 -1.11021 -3.13966 -1.01000 -3.13786 1.11588 -3.13526 1.01663 -1.00426 -1.00412 -3.13542 1.12687 1.01458 -1.11672 -3.13761 3.13515 1.00417 -1.01671 -1.01467 3.13753 1.11665 1.00403 -1.12695 3.13536 3.13981 -1.01165 1.00875 -1.01139 1.12033 3.14074 1.00856 3.14028 -1.12250 -3.13974 -1.00869 1.01171 -1.00850 1.12255 -3.14023 1.01144 -3.14069 -1.12029 -3.14100 -1.04264 1.04381 1.01390 3.11226 -1.08447 -1.01331 1.08505 -3.11169 3.14102 -1.04379 1.04266 1.01333 3.11170 -1.08503 -1.01388 1.08450 -3.11224 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 0.00022 -0.00003 -0.00014 -0.00001 0.00018 0.00008 -0.00012 0.00008 -0.00031 0.00035 -0.00008 0.00003 -0.00012 0.00000 -0.00029 0.00009 0.00030 0.00004 -0.00002 -0.00012 0.00010 -0.00029 0.00029 0.00010 0.00006 -0.00013 0.00033 -0.00029 -0.00007 -0.00017 -0.00017 0.00034 -0.00014 -0.00015 0.00029 -0.00008 0.00018 0.00028 -0.00013 -0.00016 -0.00008 -0.00006 0.00031 0.00013 -0.00017 -0.00012 -0.00009 0.00015 -0.00002 -0.00006 0.00010 -0.00011 -0.00008 0.00013 -0.00002 -0.00005 0.00008 -0.00008 -0.00008 -0.00007 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00007 0.00001 0.00001 0.00002 0.00003 0.00001 0.00008 -0.00002 -0.00001 0.00002 -0.00003 -0.00005 0.00007 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00005 0.00001 0.00005 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00005 -0.00005 -0.00004 0.00000 -0.00003 -0.00044 -0.00057 -0.00377 -0.00418 -0.00431 0.00000 -0.00041 -0.00013 0.00347 0.00305 0.00334 0.00241 0.00355 -0.00151 -0.00037 0.00006 0.00019 0.00047 -0.00366 -0.00353 -0.00326 -0.00003 0.00049 0.00036 0.00399 0.00451 0.00438 0.00030 0.00159 -0.00391 -0.00262 0.00010 0.00004 -0.00021 0.00040 0.00033 0.00009 0.00048 0.00041 0.00017 -0.00011 -0.00047 -0.00040 0.00021 -0.00014 -0.00007 -0.00004 -0.00039 -0.00033 -0.00132 -0.00122 -0.00138 -0.00248 -0.00238 -0.00254 0.00234 0.00239 0.00225 0.00103 0.00107 0.00094 -0.00010 -0.00032 -0.00018 -0.00003 -0.00025 -0.00011 -0.00029 -0.00051 -0.00037 0.00026 0.00044 0.00031 0.00049 0.00067 0.00054 0.00022 0.00040 0.00027 -0.00056 -0.00053 -0.00056 -0.00040 -0.00038 -0.00041 -0.00051 -0.00048 -0.00051 0.00045 0.00046 0.00044 0.00032 0.00033 0.00031 0.00042 0.00043 0.00041 0.00009 0.00002 0.00010 0.00006 -0.00001 0.00007 0.00009 0.00003 0.00010 0.00003 0.00000 0.00007 0.00001 -0.00002 0.00005 0.00004 0.00001 0.00008 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00008 -0.00005 -0.00008 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00004 -0.00007 -0.00027 -0.00029 -0.00023 -0.00034 -0.00035 -0.00030 -0.00026 -0.00028 -0.00022 0.00026 0.00022 0.00027 0.00025 0.00021 0.00026 0.00032 0.00028 0.00033 2.40361 2.40361 2.79145 2.79153 2.64135 2.79153 2.79145 2.64135 2.92363 2.09678 2.07886 2.92363 2.08342 2.09655 2.09655 2.08342 2.07887 2.09678 2.90446 2.90445 2.91331 2.09674 2.09747 2.91331 2.09747 2.09674 2.91842 2.09013 2.09055 2.91842 2.09013 2.09055 2.92044 2.09946 2.09933 2.92044 2.09933 2.09946 2.92092 2.09764 2.09758 2.92092 2.09758 2.09764 2.91791 2.09654 2.09656 2.91791 2.09656 2.09654 2.08936 2.09082 2.09089 2.08936 2.09089 2.09082 1.99212 2.20489 2.08616 1.99213 2.08617 2.20487 1.92569 1.91138 1.92639 1.90103 1.91063 1.88815 1.92944 1.87542 1.90908 1.93852 1.90812 1.90273 1.92944 1.90908 1.87542 1.90812 1.93853 1.90273 1.92569 1.92638 1.91138 1.91063 1.90104 1.88815 2.10798 2.12628 2.04892 2.10799 2.12628 2.04890 1.95957 1.91168 1.91234 1.91299 1.91133 1.85289 1.95958 1.91233 1.91168 1.91133 1.91299 1.85288 1.96076 1.90589 1.90509 1.92269 1.92076 1.84495 1.96076 1.90589 1.90509 1.92269 1.92077 1.84495 1.97044 1.91298 1.91428 1.90368 1.90449 1.85430 1.97044 1.91428 1.91298 1.90449 1.90368 1.85430 1.97862 1.90775 1.90712 1.90656 1.90664 1.85293 1.97862 1.90712 1.90775 1.90664 1.90656 1.85293 1.97153 1.90571 1.90542 1.91178 1.91140 1.85430 1.97153 1.90542 1.90571 1.91141 1.91178 1.85430 1.94702 1.93664 1.93693 1.88156 1.88140 1.87750 1.94702 1.93693 1.93664 1.88140 1.88156 1.87750 -0.95661 1.13573 -3.07055 2.19172 -1.99912 0.07778 0.95860 3.07661 -1.14339 -2.18923 -0.07122 1.99196 -3.12057 0.02609 0.02809 -3.10843 -0.95860 1.14339 -3.07661 2.18926 -1.99194 0.07124 0.95662 3.07055 -1.13573 -2.19174 -0.07780 1.99910 -0.02805 3.10844 3.12063 -0.02606 0.92139 -1.18117 3.00161 -1.17718 3.00344 0.90304 3.04470 0.94214 -1.15827 -0.92140 -3.04470 1.17718 -3.00162 1.15827 -0.90304 1.18116 -0.94213 -3.00345 -0.04926 -2.17872 2.07856 3.08721 0.95774 -1.06816 0.04924 -2.07858 2.17871 -3.08720 1.06817 -0.95773 -3.13161 1.01304 -0.99609 -1.00289 -3.14143 1.13263 1.02319 -1.11535 -3.12448 3.13164 -1.01301 0.99612 -1.02316 1.11537 3.12450 1.00291 3.14145 -1.13261 3.13619 1.01032 -1.01915 -1.01797 3.13934 1.10987 1.00958 -1.11629 3.13742 -3.13621 1.01914 -1.01033 1.01796 -1.10988 -3.13935 -1.00959 -3.13743 1.11629 -3.13517 1.01665 -1.00416 -1.00406 -3.13543 1.12694 1.01468 -1.11669 -3.13750 3.13518 1.00417 -1.01664 -1.01467 3.13751 1.11670 1.00407 -1.12694 3.13544 3.13976 -1.01167 1.00869 -1.01140 1.12035 3.14072 1.00848 3.14024 -1.12258 -3.13977 -1.00870 1.01167 -1.00849 1.12258 -3.14024 1.01139 -3.14073 -1.12036 -3.14128 -1.04293 1.04357 1.01356 3.11191 -1.08477 -1.01357 1.08477 -3.11191 3.14128 -1.04357 1.04293 1.01357 3.11191 -1.08477 -1.01356 1.08477 -3.11191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.009939 0.002246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.507910e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 11 12 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 21 47 48 22 49 50 51 52 53 54 55 56 1.2719 1.2719 1.4772 1.4772 1.3978 1.4772 1.4772 1.3978 1.5471 1.1096 1.1001 1.5471 1.1025 1.1095 1.1095 1.1025 1.1001 1.1096 1.537 1.537 1.5416 1.1096 1.1099 1.5416 1.1099 1.1096 1.5444 1.1061 1.1063 1.5444 1.1061 1.1063 1.5454 1.111 1.1109 1.5454 1.1109 1.111 1.5457 1.11 1.11 1.5457 1.11 1.11 1.5441 1.1094 1.1094 1.5441 1.1094 1.1094 1.1056 1.1064 1.1065 1.1056 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 3 2 2 4 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 17 17 17 21 21 47 18 18 18 22 22 49 19 19 19 51 51 52 20 20 20 54 54 55 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 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 21 21 21 22 22 22 22 22 22 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 11 11 4 12 12 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 21 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 114.1495 126.3179 119.5299 114.1488 119.5288 126.3196 110.3293 109.5207 110.3695 108.939 109.451 108.1876 110.5473 107.4604 109.3824 111.0858 109.3218 109.0014 110.5466 109.3831 107.4604 109.3216 111.0858 109.0018 110.3283 110.3702 109.5214 109.4517 108.9382 108.1873 120.7881 121.8365 117.3749 120.7869 121.8354 117.3767 112.2799 109.5211 109.5527 109.6137 109.5203 106.1672 112.2788 109.5509 109.5237 109.5209 109.613 106.1677 112.3347 109.2006 109.1572 110.1562 110.0578 105.7128 112.3357 109.2006 109.1564 110.1571 110.0567 105.7127 112.9023 109.6056 109.6788 109.072 109.118 106.2433 112.902 109.6793 109.6053 109.1184 109.0716 106.2434 113.3619 109.307 109.2708 109.2371 109.244 106.1682 113.3625 109.2701 109.3072 109.2434 109.2376 106.1681 112.959 109.1863 109.1725 109.5379 109.5159 106.2466 112.9592 109.1726 109.1866 109.5155 109.5379 106.2465 111.5555 110.9581 110.9769 107.808 107.7988 107.5725 111.5554 110.977 110.9582 107.7988 107.8079 107.5726 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 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 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 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 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 21 21 21 22 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 1 11 1 11 5 27 28 5 27 28 6 29 30 6 29 30 2 12 2 12 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 13 31 32 13 31 32 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 21 47 48 21 47 48 21 47 48 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 -54.808 65.0979 -175.897 125.7923 -114.3018 4.7033 54.9236 176.3003 -65.5041 -125.6323 -4.2555 113.94 -178.9334 1.2915 1.6962 -178.0789 -54.927 65.5004 -176.3032 125.6449 -113.9277 4.2686 54.8115 175.9012 -65.0933 -125.806 -4.7163 114.2892 -1.6244 178.0093 179.0232 -1.3431 52.786 -67.6782 171.9916 -67.4703 172.0656 51.7354 174.4209 53.9567 -66.3735 -52.7861 -174.4217 67.4699 -171.9923 66.3721 -51.7362 67.6778 -53.9577 -172.0661 -2.7466 -124.7617 119.1718 177.026 55.0109 -61.0556 2.6868 -119.2303 124.7021 -176.9427 61.1401 -54.9274 -179.4219 58.0614 -57.0614 -57.4595 -179.9762 64.901 58.6412 -63.8754 -178.9983 179.4149 -58.0666 57.0556 -58.6509 63.8676 178.9899 57.4504 179.9689 -64.9089 179.7227 57.9179 -58.3608 -58.3023 179.8928 63.6142 57.8735 -63.9313 179.79 -179.717 58.3658 -57.9131 58.3068 -63.6105 -179.8894 -57.8689 -179.7861 63.935 -179.637 58.2484 -57.54 -57.5319 -179.6465 64.5651 58.1314 -63.9832 -179.7716 179.6311 57.5349 -58.2532 -58.1365 179.7673 63.9793 57.5269 -64.5693 179.6427 179.8981 -57.9631 57.7974 -57.9483 64.1905 179.9509 57.7862 179.925 -64.3145 -179.8941 -57.7937 57.9668 -57.783 64.3174 -179.9221 57.9514 -179.9482 -64.1877 -179.9662 -59.7391 59.8056 58.0924 178.3195 -62.1358 -58.0583 62.1688 -178.2865 179.967 -59.8048 59.7401 58.0593 178.2875 -62.1676 -58.0911 62.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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20.9332 43.9052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1NNCCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3447220 0.0516098 0.0501914 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= 242 243 248 249 252 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 13833 LenP2D= 41957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.02D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 244 245 245 246 248 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -964.381535763525 -964.346417276424 0.035118487101 -964.774788366371 -0.428371089947 -964.555623280183 0.219165086188 -964.926643971538 -0.371020691355 -964.987147011937 -0.060503040400 -964.987477831832 -0.000330819895 -964.987644702058 -0.000166870226 -964.987651531547 -0.000006829489 -964.987966939362 -0.000315407814 -964.987967248784 -0.000000309422 -964.987967259525 -0.000000010741 -964.987967377300 -0.000000117775 -964.987967414446 -0.000000037146 -964.987967414984 -0.000000000538 -964.987967415054 -0.000000000070 -964.987967415109 -0.000000000055 -964.987967415 17 9.605325852615e+02 -5.736190560186e+03 2.065258542081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73685556e-05 8.92931938e-05 1.75130769e-04 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 8 8 7 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 -0.017395068 -0.064874365 0.023173651 0.017389861 0.064869745 -0.023190434 0.001511364 0.005618723 0.010643421 -0.001504008 -0.005614068 -0.010642516 -0.000126085 0.000420707 -0.011657831 -0.003951402 -0.009443754 -0.007329990 0.003950502 0.009445898 0.007328751 0.000124818 -0.000422428 0.011656888 0.028017792 0.049225267 -0.026357915 -0.028017493 -0.049220132 0.026369002 -0.004893189 0.003865019 -0.000310289 0.004884329 -0.003871359 0.000326272 0.001909966 -0.001015514 0.000398897 -0.001910450 0.001008816 -0.000442932 0.000693447 -0.005181854 0.000988675 -0.000693293 0.005184098 -0.000971023 -0.000432797 0.005127788 -0.001263883 0.000433522 -0.005128981 0.001248352 -0.000972835 -0.000358909 0.000222293 0.000972037 0.000360427 -0.000219854 -0.005640187 0.002558880 0.000054965 0.005643087 -0.002554491 -0.000053790 -0.000865287 0.000479175 0.005785194 0.001922653 -0.004259924 0.002053684 0.000165898 0.010382365 -0.000041020 0.000857327 0.001959264 0.002826422 -0.000856327 -0.001959738 -0.002826628 -0.000166093 -0.010382434 0.000041441 -0.001919436 0.004259117 -0.002060646 0.000864641 -0.000479924 -0.005784549 0.001098075 -0.000109906 0.001145996 -0.000706175 0.000192691 0.000187472 0.000709837 -0.000200182 -0.000186782 -0.001097110 0.000117785 -0.001146310 0.000026145 0.001915616 -0.001142684 0.000208183 0.002208647 0.000097759 -0.000029824 -0.001924634 0.001155182 -0.000205916 -0.002197306 -0.000092342 -0.000570408 -0.000012377 -0.002194081 0.000038513 0.000945851 0.002149693 -0.000035393 -0.000936295 -0.002150637 0.000569398 0.000002968 0.002197344 0.000387926 0.000613620 0.001892777 -0.000092902 -0.000207509 -0.001943993 0.000088337 0.000202149 0.001943470 -0.000386039 -0.000608784 -0.001894605 0.000987394 0.000197392 0.001139525 0.000693467 -0.000343319 -0.001307066 -0.000694308 0.000337371 0.001307219 -0.000985991 -0.000193777 -0.001141904 -0.005897920 0.003945933 -0.000169180 -0.000484254 -0.004858880 -0.004629270 0.000871946 -0.002352557 0.006280267 0.005897298 -0.003946867 0.000165425 -0.000863194 0.002371940 -0.006273629 0.000475615 0.004843016 0.004645746 0.064874365 0.010851314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.003165123268 -965.003244735564 -0.000079612296 -965.003840589210 -0.000595853646 -965.003832272117 0.000008317093 -965.003841700215 -0.000009428099 -965.003841892850 -0.000000192635 -965.003841928868 -0.000000036018 -965.003841931864 -0.000000002996 -965.003841932467 -0.000000000604 -965.003841932510 -0.000000000043 -965.003841932518 -0.000000000008 -965.003841933 11 9.599490490267e+02 -5.671906290096e+03 2.033392070769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728495 -18.728494 -14.035174 -14.035171 -9.998074 -9.998074 -9.949332 -9.949327 -9.939618 -9.939613 -9.909219 -9.909216 -9.887837 -9.887836 -9.887310 -9.887308 -9.886646 -9.886645 -9.884159 -9.884158 -9.877614 -9.877614 -0.945627 -0.942002 -0.877399 -0.840262 -0.730385 -0.729656 -0.719782 -0.703796 -0.697222 -0.676749 -0.650545 -0.644053 -0.610338 -0.600626 -0.577518 -0.566712 -0.535589 -0.522056 -0.511681 -0.510687 -0.510097 -0.472852 -0.451214 -0.448474 -0.434498 -0.433474 -0.431338 -0.427045 -0.415661 -0.411677 -0.401829 -0.396945 -0.378098 -0.377200 -0.368864 -0.364639 -0.363344 -0.360865 -0.353018 -0.349659 -0.340921 -0.336563 -0.332336 -0.331434 -0.328820 -0.325242 -0.319778 -0.317699 -0.303785 -0.300352 -0.298102 -0.296515 -0.281068 -0.281037 -0.279691 -0.279624 -0.271710 -0.271678 -0.269761 -0.269380 -0.220405 -0.202314 -0.198590 -0.196998 -0.025812 -0.019322 0.065188 0.069007 0.073400 0.080010 0.081897 0.084431 0.091092 0.093199 0.098636 0.101948 0.106798 0.109427 0.110648 0.122855 0.123797 0.125544 0.133672 0.138828 0.145179 0.146463 0.146820 0.148998 0.149652 0.150629 0.162153 0.163575 0.163948 0.169851 0.173655 0.175640 0.180503 0.180857 0.181358 0.182535 0.188931 0.189423 0.191112 0.194764 0.199551 0.201652 0.212844 0.215506 0.215831 0.221167 0.222023 0.226841 0.227504 0.231608 0.240490 0.242205 0.246435 0.247018 0.256537 0.257111 0.262125 0.267439 0.270763 0.272184 0.278939 0.280821 0.287877 0.294235 0.300608 0.303230 0.304695 0.310993 0.313314 0.313750 0.319884 0.324733 0.335174 0.337942 0.344911 0.351294 0.352380 0.359722 0.361928 0.371761 0.373561 0.387532 0.392427 0.406630 0.418108 0.420480 0.425209 0.428449 0.438574 0.446475 0.453067 0.456397 0.463154 0.477911 0.486908 0.490686 0.498348 0.502837 0.504250 0.504340 0.513871 0.516645 0.525328 0.527163 0.548007 0.551768 0.555680 0.560299 0.573387 0.619872 0.646830 0.652578 0.700407 0.712770 0.736723 0.746898 0.750319 0.772396 0.798328 0.835212 0.838151 0.843458 0.858647 0.862275 0.870571 0.891345 0.905932 0.916318 0.920800 0.936122 0.936328 0.942830 0.945980 0.973100 0.988994 0.991702 0.992688 0.994422 0.994668 1.001870 1.005381 1.016769 1.033127 1.053552 1.062191 1.081430 1.084273 1.084521 1.086205 1.087068 1.106890 1.112024 1.119841 1.120547 1.140853 1.143101 1.149266 1.152232 1.157942 1.162967 1.178692 1.184800 1.193797 1.196625 1.199370 1.211217 1.238126 1.249958 1.258864 1.309509 1.311738 1.381035 1.390738 1.422386 1.471327 1.492884 1.531354 1.559289 1.681374 1.688350 22.424318 22.427779 22.490337 22.525438 22.526257 22.549469 22.580125 22.582719 22.600627 22.621160 22.624195 22.651080 22.657676 22.660802 22.682209 22.685052 22.691005 22.691400 31.491548 31.521313 41.558159 41.562746 29.117678 29.117715 22.046020 22.046521 15.958289 15.958289 15.957476 15.957741 15.957145 15.957380 15.955972 15.956270 15.958269 15.958270 15.957568 15.957572 15.958936 15.958936 15.958250 15.958253 15.957720 15.957720 2.334993 2.441377 2.017587 2.175580 1.354699 1.363775 1.445515 1.440780 1.412441 1.585813 1.458308 1.452921 1.501506 1.569412 1.505378 1.501939 1.391141 1.377304 1.347637 1.173836 1.215581 1.433406 1.352989 1.266038 1.166521 1.159118 1.085853 0.985312 1.019798 1.430238 0.974907 0.983734 1.115979 1.121990 1.162402 1.035899 1.508800 1.129101 1.608771 1.345508 1.329174 1.198736 1.401311 1.438229 1.374923 1.297479 1.273374 1.621411 1.259221 1.397774 1.264164 1.331669 1.084504 1.083195 1.206941 1.197199 1.015629 1.016117 1.471857 1.478660 2.016205 2.328125 2.375360 1.991389 2.087625 2.088322 1.422563 0.936981 1.671481 1.172686 1.039646 1.088675 1.030686 0.950379 1.239014 1.351299 1.138422 1.450406 1.171260 1.125795 1.255416 1.003374 1.296383 1.170045 1.226229 1.212652 1.176207 1.042670 1.089376 1.222626 1.356748 1.279989 1.279757 1.352124 1.326785 1.093207 1.133053 0.919607 0.896976 1.307848 1.448682 1.178744 1.195341 1.435173 1.185143 1.313519 1.518663 1.255434 1.425840 1.524460 1.377615 1.459291 1.407272 1.357843 1.280032 1.702348 1.698328 1.720294 1.699831 1.282551 1.612586 1.572321 1.367150 1.606362 1.297262 1.264465 1.413799 1.883312 1.091563 1.199529 1.842090 1.554178 1.245895 1.456007 1.421849 1.406276 1.748442 1.985798 1.668357 1.933530 1.674971 1.783289 1.456212 1.504648 1.694927 1.776378 1.651445 2.344206 2.401125 1.978013 1.991476 2.228524 2.494813 1.857290 2.634352 2.387356 2.621815 2.298034 1.822700 2.214835 2.305243 2.058725 2.129124 2.689601 3.323847 1.162799 2.148414 2.806362 2.095598 2.133358 1.843009 1.719221 1.979757 2.119323 2.074832 2.360724 2.132456 2.322402 2.329992 2.322744 2.038368 2.047578 2.644606 2.735629 2.951330 2.746443 2.988131 3.016027 2.638119 2.943653 2.999259 2.879899 2.933565 3.055580 2.949191 2.964085 3.012436 2.860935 2.872846 2.809433 3.074125 3.012852 2.502420 2.645977 3.084781 2.946320 2.826832 2.739350 2.808609 2.616774 2.645536 2.630801 2.593699 2.603250 2.729168 2.833965 2.601637 2.709172 2.594138 2.594304 2.588942 2.630497 2.622229 2.742472 2.581330 2.727405 2.608853 2.591600 2.808128 2.714243 2.876688 2.743479 2.755259 2.758643 2.717486 3.218642 2.960030 3.188713 3.287162 2.978595 2.909585 3.351251 5.170007 5.164260 57.407693 57.407971 57.408254 57.413512 57.414254 57.412796 57.411151 57.412290 57.377053 57.402499 57.402668 57.389625 57.385965 57.384573 57.378930 57.379346 57.373115 57.373450 80.072236 80.073236 105.845621 105.844879 9.599490490267D+02 PT5258.200S 2017-11-15T13:13:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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 1.13241 0.85928 0.96756 0.84328 1.31073 1.07363 1.03531 0.43649 0.21611 0.36060 1.13241 0.85928 0.96756 0.84329 1.31073 1.07362 1.03531 0.43649 0.21614 0.36056 1.15930 0.83096 0.82441 0.73152 0.94336 0.93555 1.17099 0.05672 0.06236 0.41841 1.15930 0.83096 0.82442 0.73153 0.94336 0.93555 1.17097 0.05679 0.06238 0.41837 1.17431 0.81421 0.73116 0.64892 0.93639 0.79090 0.90972 0.16537 0.08455 0.15624 1.17430 0.81422 0.73037 0.63568 0.83591 0.90343 0.89668 0.12126 0.16183 0.13092 1.17430 0.81422 0.73037 0.63568 0.83591 0.90343 0.89668 0.12121 0.16182 0.13092 1.17431 0.81421 0.73116 0.64892 0.93639 0.79090 0.90972 0.16524 0.08456 0.15620 1.17452 0.81402 0.79064 0.24217 0.87563 0.88192 0.73985 0.02973 0.05728 0.15346 1.17452 0.81402 0.79064 0.24215 0.87563 0.88190 0.73987 0.02974 0.05727 0.15345 1.17423 0.81413 0.72344 0.64805 0.87585 0.89735 0.91910 0.10597 0.17027 0.21059 1.17423 0.81413 0.72344 0.64804 0.87584 0.89734 0.91911 0.10598 0.17027 0.21058 1.17427 0.81420 0.72259 0.62431 0.84712 0.89013 0.92683 0.04128 0.11293 0.23504 1.17427 0.81420 0.72259 0.62433 0.84707 0.89005 0.92695 0.04124 0.11280 0.23530 1.17428 0.81421 0.72353 0.61299 0.87072 0.88156 0.91138 0.05107 0.14200 0.18522 1.17428 0.81421 0.72353 0.61298 0.87071 0.88152 0.91144 0.05102 0.14194 0.18532 1.17430 0.81422 0.72534 0.60616 0.86469 0.88132 0.91419 0.04218 0.13445 0.20066 1.17430 0.81422 0.72534 0.60616 0.86467 0.88126 0.91427 0.04212 0.13436 0.20080 1.17429 0.81427 0.72476 0.59951 0.86257 0.88377 0.91410 0.04675 0.14677 0.19252 1.17429 0.81427 0.72476 0.59951 0.86256 0.88372 0.91416 0.04669 0.14669 0.19266 1.17423 0.81433 0.72644 0.67312 0.88761 0.91156 0.91981 0.16152 0.21018 0.23049 1.17423 0.81433 0.72644 0.67312 0.88759 0.91153 0.91986 0.16147 0.21011 0.23061 0.50909 0.24790 0.51343 0.25331 0.49918 0.24062 0.51182 0.26448 0.51181 0.26450 0.49918 0.24063 0.51343 0.25335 0.50909 0.24793 0.50832 0.25316 0.51049 0.26385 0.51047 0.26382 0.50834 0.25321 0.51090 0.27000 0.51112 0.26969 0.51087 0.26988 0.51114 0.26978 0.51523 0.29608 0.51528 0.29736 0.51528 0.29735 0.51523 0.29608 0.51450 0.29105 0.51442 0.29097 0.51443 0.29098 0.51450 0.29105 0.51510 0.28931 0.51507 0.28898 0.51507 0.28898 0.51510 0.28931 0.51572 0.26619 0.51499 0.27098 0.51502 0.27112 0.51572 0.26619 0.51502 0.27112 0.51500 0.27098 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 O O N 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 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0.45640 0.46315 0.47791 0.48691 0.49069 0.49835 0.50284 0.50425 0.50434 0.51387 0.51665 0.52533 0.52716 0.54801 0.55177 0.55568 0.56030 0.57339 0.61987 0.64683 0.65258 0.70041 0.71277 0.73672 0.74690 0.75032 0.77240 0.79833 0.83521 0.83815 0.84346 0.85865 0.86228 0.87057 0.89135 0.90593 0.91632 0.92080 0.93612 0.93633 0.94283 0.94598 0.97310 0.98899 0.99170 0.99269 0.99442 0.99467 1.00187 1.00538 1.01677 1.03313 1.05355 1.06219 1.08143 1.08427 1.08452 1.08620 1.08707 1.10689 1.11202 1.11984 1.12055 1.14085 1.14310 1.14927 1.15223 1.15794 1.16297 1.17869 1.18480 1.19380 1.19663 1.19937 1.21122 1.23813 1.24996 1.25886 1.30951 1.31174 1.38104 1.39074 1.42239 1.47133 1.49288 1.53135 1.55929 1.68137 1.68835 22.42432 22.42778 22.49034 22.52544 22.52626 22.54947 22.58013 22.58272 22.60063 22.62116 22.62419 22.65108 22.65768 22.66080 22.68221 22.68505 22.69101 22.69140 31.49155 31.52131 41.55816 41.56275 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72850 -18.72849 -14.03517 -14.03517 -9.99807 -9.99807 -9.94933 -9.94933 -9.93962 -9.93961 -9.90922 -9.90922 -9.88784 -9.88784 -9.88731 -9.88731 -9.88665 -9.88664 -9.88416 -9.88416 -9.87761 -9.87761 -0.94563 -0.94200 -0.87740 -0.84026 -0.73038 -0.72966 -0.71978 -0.70380 -0.69722 -0.67675 -0.65055 -0.64405 -0.61034 -0.60063 -0.57752 -0.56671 -0.53559 -0.52206 -0.51168 -0.51069 -0.51010 -0.47285 -0.45121 -0.44847 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0.214915 0.210514 0.210543 0.00000 -8.41940552e-06 -1.05453320e-04 -4.87377834e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0003 -0.0012 0.0013 -141.8509 -151.7497 -134.3756 -22.1968 3.0541 1.5016 0.8079 -9.0910 8.2831 -22.1968 3.0541 1.5016 -0.3445 -0.7606 -4.1186 -0.1812 -0.2756 -1.4747 -0.0484 -0.1985 -1.5334 -0.1955 -28019.9562 -1083.6192 -302.5046 -103.8046 110.1098 -42.4490 20.9210 33.5631 4.9380 -4939.7211 -4582.0905 -210.6287 35.1853 27.2634 35.2579 0 -965.0038419 2.486E-9 3.077E-5 0.6006314,-6.7589003,6.1582689,-16.5027653,2.2706723,1.1164179 C01 [X(C18H34N2O2)] -0.0000084 -0.0001055 -0.0004874 @ 0.000011218 0.000004361 -0.000029997 -0.000024925 -0.000024790 -0.000088073 -0.000069417 -0.000025945 -0.000068465 0.000067115 0.000013914 0.000016285 0.000006531 0.000000716 0.000089386 0.000035874 0.000043395 -0.000013741 -0.000039366 -0.000052891 0.000001842 -0.000013039 -0.000001711 -0.000116907 0.000022057 0.000064405 0.000073967 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-0.000009612 -0.000004502 -0.000000707 0.000008811 0.000003115 0.000000677 0.000008736 0.000003182 0.000002628 0.000000118 0.000005501 -0.000002536 -0.000002641 0.000000694 0.000002122 0.000003568 0.000000682 -0.000004089 0.000000074 -0.000004661 0.000001112 -0.000004908 -0.000001566 -0.000001045 -0.000003545 -0.000001024 0.000001705 0.000003405 0.000000370 0.000000263 0.000004101 0.000001863 -0.000004668 0.000006774 0.000000567 0.000000492 0.000004977 0.000000447 -0.000001871 -0.000004473 -0.000000726 0.000002537 -0.000005647 -0.000000622 -0.000005426 -0.000000985 0.000004091 -0.000007403 0.000004111 -0.000000867 -0.000003704 -0.000000001 0.000000429 0.000005634 0.000001062 -0.000004067 0.000003298 0.000000173 -0.000000693 0.000007247 -0.000003355 -0.000000135 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1NNCCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000205872 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1NNCCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-479.inp" -scrdir="/scratch/" chk=000205872-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205872 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000037 0.049403 0.015602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.658637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.5613094139 288 664 288 86 86 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 56 56 56 1.00e+00 60 F C18H34N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1NNCCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3447220 0.0516098 0.0501914 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= 20100 NPrTT= 99354 LenC2= 13833 LenP2D= 41957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.02D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 246 246 246 246 248 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -964.395723567120 -964.240330916063 0.155392651057 -964.765096098207 -0.524765182145 -964.652131381334 0.112964716873 -964.930839350604 -0.278707969270 -965.001259847215 -0.070420496610 -965.003179613360 -0.001919766145 -965.003266138843 -0.000086525483 -965.003842983983 -0.000576845141 -965.003843902796 -0.000000918812 -965.003840698521 0.000003204274 -965.003845579313 -0.000004880792 -965.003845709541 -0.000000130228 -965.003845711316 -0.000000001774 -965.003845711518 -0.000000000202 -965.003845711519 -0.000000000001 -965.003845711531 -0.000000000012 -965.003845712 17 9.599489427646e+02 -5.671906061935e+03 2.033391964045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271438 IEndB= 271438 NGot= 402653184 MDV= 402481619 LenX= 402481619 LenY= 402398234 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652332 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= 560000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.53D+02 7.86D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 4.46D+01 1.88D+00. 168 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.78D-02 2.63D-02. 165 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.01D-05 5.42D-04. 67 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.32D-09 3.32D-06. 4 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.53D-13 3.29D-08. 1 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.54D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 741 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.694 -8.833 194.012 5.025 -4.297 158.658 368.015 -37.894 367.378 14.701 -17.487 280.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6068.300S 2017-11-15T13:38:38.000+01:00 -18.72850 -18.72850 -14.03518 -14.03517 -9.99808 -9.99808 -9.94933 -9.94933 -9.93962 -9.93961 -9.90922 -9.90922 -9.88784 -9.88784 -9.88731 -9.88731 -9.88665 -9.88665 -9.88416 -9.88416 -9.87761 -9.87761 -0.94563 -0.94200 -0.87740 -0.84026 -0.73038 -0.72966 -0.71978 -0.70380 -0.69722 -0.67675 -0.65055 -0.64405 -0.61034 -0.60063 -0.57752 -0.56671 -0.53559 -0.52206 -0.51168 -0.51069 -0.51010 -0.47285 -0.45121 -0.44847 -0.43450 -0.43347 -0.43134 -0.42705 -0.41566 -0.41168 -0.40183 -0.39695 -0.37810 -0.37720 -0.36886 -0.36464 -0.36334 -0.36087 -0.35302 -0.34966 -0.34092 -0.33656 -0.33234 -0.33143 -0.32882 -0.32524 -0.31978 -0.31770 -0.30379 -0.30035 -0.29810 -0.29652 -0.28107 -0.28104 -0.27969 -0.27962 -0.27171 -0.27168 -0.26976 -0.26938 -0.22041 -0.20231 -0.19859 -0.19700 -0.02581 -0.01932 0.06519 0.06901 0.07340 0.08001 0.08190 0.08443 0.09109 0.09320 0.09864 0.10195 0.10680 0.10942 0.11065 0.12286 0.12380 0.12555 0.13367 0.13883 0.14518 0.14646 0.14682 0.14900 0.14965 0.15063 0.16215 0.16358 0.16395 0.16985 0.17366 0.17564 0.18050 0.18086 0.18136 0.18254 0.18893 0.18942 0.19111 0.19476 0.19955 0.20165 0.21284 0.21550 0.21583 0.22117 0.22202 0.22684 0.22751 0.23161 0.24049 0.24220 0.24643 0.24702 0.25653 0.25711 0.26213 0.26744 0.27076 0.27218 0.27894 0.28082 0.28787 0.29424 0.30061 0.30323 0.30469 0.31099 0.31331 0.31375 0.31989 0.32474 0.33517 0.33794 0.34491 0.35129 0.35238 0.35972 0.36193 0.37176 0.37356 0.38753 0.39242 0.40663 0.41811 0.42048 0.42521 0.42845 0.43858 0.44647 0.45307 0.45639 0.46315 0.47791 0.48691 0.49069 0.49835 0.50284 0.50425 0.50434 0.51387 0.51664 0.52532 0.52716 0.54801 0.55177 0.55568 0.56030 0.57338 0.61987 0.64683 0.65257 0.70040 0.71277 0.73672 0.74691 0.75031 0.77239 0.79833 0.83521 0.83815 0.84346 0.85865 0.86228 0.87058 0.89134 0.90593 0.91632 0.92080 0.93612 0.93632 0.94283 0.94598 0.97310 0.98899 0.99170 0.99269 0.99442 0.99467 1.00187 1.00538 1.01677 1.03313 1.05355 1.06219 1.08143 1.08427 1.08452 1.08620 1.08707 1.10689 1.11204 1.11984 1.12055 1.14086 1.14310 1.14927 1.15223 1.15794 1.16297 1.17869 1.18480 1.19380 1.19662 1.19937 1.21121 1.23813 1.24996 1.25886 1.30951 1.31174 1.38104 1.39074 1.42238 1.47133 1.49289 1.53136 1.55929 1.68137 1.68835 22.42432 22.42778 22.49034 22.52544 22.52625 22.54947 22.58012 22.58272 22.60063 22.62116 22.62419 22.65108 22.65767 22.66080 22.68221 22.68505 22.69100 22.69140 31.49154 31.52131 41.55816 41.56274 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 O O N 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 -0.283907 -0.283918 -0.137400 -0.137396 -0.383098 -0.378126 -0.378124 -0.383047 0.241629 0.241617 -0.534993 -0.535000 -0.380288 -0.380288 -0.358059 -0.358063 -0.352371 -0.352368 -0.355815 -0.355818 -0.695658 -0.695656 0.232202 0.237743 0.267654 0.219288 0.219298 0.267666 0.237730 0.232201 0.229690 0.226544 0.226516 0.229725 0.219202 0.217283 0.219202 0.217286 0.182096 0.182233 0.182240 0.182091 0.190717 0.190477 0.190475 0.190719 0.193491 0.193470 0.193469 0.193494 0.214917 0.210543 0.210513 0.214916 0.210513 0.210543 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 O O N N C C C C C C C C C C C C C C C C C C -0.283907 -0.283918 -0.137400 -0.137396 0.086848 0.108815 0.108840 0.086884 0.241629 0.241617 -0.078759 -0.078759 0.056196 0.056200 0.006271 0.006268 0.028823 0.028826 0.031146 0.031144 -0.059685 -0.059685 0.00000 -9.20699803e-06 9.17511287e-05 4.90693160e-04 3.09694131e+02 -8.83253265e+00 1.94011577e+02 5.02495048e+00 -4.29727631e+00 1.58658208e+02 -7.3276 -0.0014 0.0009 0.0017 2.2431 9.0368 11.2185 23.3234 31.3774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2178 23.3234 30.9709 44.3488 46.8748 49.1559 51.7490 64.5579 65.0268 79.6296 98.6068 111.2504 115.8218 122.5951 124.3421 144.8702 153.7274 167.3510 189.5088 196.0765 218.2757 231.4620 231.6701 285.9038 292.1410 299.7282 318.6830 365.0323 389.1274 406.7823 434.1845 438.2391 455.5384 470.8681 518.8508 523.5980 552.9874 555.8025 608.9479 630.7303 722.4067 722.4610 738.2236 738.3139 753.6462 761.5334 797.9676 798.1336 838.2614 881.4940 881.7001 887.6304 888.8912 911.2933 917.9753 976.6474 977.5646 978.9170 1008.9952 1010.6219 1012.4616 1026.6374 1045.0226 1046.2440 1050.7237 1071.9092 1072.4195 1083.3289 1084.1323 1095.3580 1100.3133 1104.1232 1118.7655 1123.4433 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