Gaussian 09 GINC-KIMIK2070 CBGUSER 000202454 EM64L-G09RevD.01 7-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 310.2408999999998 0 1 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27187.inp" -scrdir="/scratch/" chk=000202454.chk nprocshared=4 mem=3GB #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 000202454 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 13 15 53 4 5 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 41 42 43 44 45 14 17 15 18 16 46 21 22 20 48 19 47 20 49 50 23 51 24 52 25 54 25 55 56 1.4643 1.3769 1.446 0.9778 1.498 1.4992 1.4988 1.5414 1.1087 1.1141 1.5384 1.1105 1.1136 1.5399 1.112 1.1104 1.524 1.1139 1.1054 1.5252 1.1086 1.1178 1.5253 1.1089 1.1082 1.1021 1.1029 1.0955 1.0964 1.0967 1.0958 1.096 1.0964 1.4174 1.3981 1.5062 1.3943 1.5164 1.1309 1.4024 1.3998 1.4009 1.0835 1.4025 1.0932 1.3947 1.0869 1.0898 1.3966 1.0925 1.398 1.0906 1.3996 1.0883 1.3983 1.0883 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 4 4 5 3 3 3 7 7 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 10 10 32 5 5 5 11 11 34 6 6 6 12 12 36 1 1 1 7 7 38 8 8 8 40 40 41 9 9 9 43 43 44 1 1 14 13 13 15 2 2 2 14 14 16 15 15 21 13 13 20 14 14 19 18 18 20 17 17 19 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 53 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 7 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 14 17 17 15 18 18 14 16 46 16 46 46 21 22 22 20 48 48 19 47 47 20 49 49 19 50 50 23 51 51 24 52 52 25 54 54 25 55 55 24 56 56 118.6907 109.6562 112.0137 111.8359 111.7833 107.4465 112.7845 111.6085 110.1169 109.0352 105.8228 109.49 113.0188 108.1539 110.3513 109.2256 106.4818 109.1639 108.6412 113.0303 108.9843 110.2808 106.6347 111.7318 109.0055 110.5873 109.4992 110.4725 105.3314 111.4465 109.4403 110.3169 110.3404 109.7666 105.3561 111.2991 109.3106 110.0881 110.4126 110.1751 105.3885 102.8239 109.4396 107.4381 113.3442 112.8106 110.5125 111.8652 111.6693 110.904 107.3882 107.7652 107.014 111.8301 111.7512 110.9826 107.5083 107.3082 107.2166 113.1501 125.1885 121.6578 119.7659 118.4166 121.8175 105.7626 110.8382 107.3873 111.5206 110.7367 110.4245 118.9613 121.006 120.0315 118.4878 121.583 119.9275 120.5568 118.8917 120.5471 120.0774 119.6659 120.2567 120.8016 119.2365 119.9619 119.8653 119.6847 120.4433 119.9052 119.5597 120.5326 120.1244 119.9066 119.9689 120.109 119.8639 120.0265 119.9572 119.9947 120.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 53 53 53 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 17 17 1 1 14 14 13 13 13 18 18 18 13 13 15 15 2 2 14 14 46 46 15 15 22 22 15 15 21 21 13 13 48 48 14 14 47 47 18 18 49 49 16 16 51 51 16 16 52 52 21 21 54 54 22 22 55 55 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 21 21 21 21 22 22 22 22 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 38 39 14 17 14 16 46 7 26 27 7 26 27 8 28 29 8 28 29 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 38 39 1 38 39 1 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 18 15 18 20 48 20 48 2 16 46 2 16 46 19 47 19 47 21 22 21 22 21 22 23 51 23 51 24 52 24 52 19 50 19 50 20 49 20 49 17 50 17 50 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 56 -166.1231 -45.3728 74.6507 169.8886 -10.7925 176.9336 -62.0498 58.645 120.3282 -118.1351 0.8428 -113.2858 8.2509 127.2288 -70.8538 52.5954 170.2222 162.7316 -73.8192 43.8076 157.0695 38.3386 -79.8052 -76.4191 164.85 46.7062 -158.9667 -37.8128 77.5343 77.8426 -161.0035 -45.6564 -37.8503 83.3036 -161.3493 -175.0295 -52.7071 62.769 59.962 -177.7156 -62.2394 -56.7707 65.5517 -178.9722 -177.0226 -54.7957 60.5159 -58.5059 63.721 179.0327 58.2295 -179.5436 -64.232 73.4688 -44.5656 -171.1173 -47.3982 -165.4325 68.0157 -162.9673 78.9984 -47.5534 -60.5263 59.8674 179.1289 177.6712 -61.9351 57.3264 61.992 -177.6143 -58.3528 -60.0661 60.5147 -179.8602 178.3463 -61.0728 58.5522 62.3452 -177.074 -57.4489 -0.2507 179.7972 -179.5967 0.4511 -179.6294 -0.0999 -0.3652 179.1644 -146.7461 92.6809 -30.7137 33.2044 -87.3686 149.2368 -0.1326 179.1023 179.9163 -0.8488 159.2576 -21.1476 -83.1914 96.4034 40.3804 -140.0248 -179.5452 1.3931 0.856 -178.2058 179.44 -1.1324 -0.9695 178.4581 -0.0399 179.9392 -179.5775 0.4016 -0.2603 179.7975 -179.4824 0.5753 0.3505 -179.6285 -179.7076 0.3134 -0.1499 179.9856 178.9046 -0.9599 0.3773 -179.914 -179.0445 0.6641 -0.4416 179.8576 179.4228 -0.2781 0.3279 -179.9714 -179.3802 0.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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= 22578 NPrTT= 113193 LenC2= 19353 LenP2D= 58620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00235 0.00271 0.00300 0.00384 0.00417 0.00433 0.00463 0.00515 0.00661 0.00772 0.00854 0.01039 0.01412 0.01476 0.01524 0.01964 0.02083 0.02092 0.02101 0.02103 0.02105 0.02107 0.02109 0.02110 0.02112 0.02116 0.02119 0.02119 0.02134 0.02156 0.02546 0.03118 0.03538 0.03576 0.03864 0.04168 0.04573 0.04730 0.04808 0.04819 0.05120 0.05319 0.05400 0.05501 0.05522 0.05526 0.05537 0.05562 0.05642 0.06270 0.06592 0.07236 0.08131 0.08298 0.08347 0.08393 0.09176 0.09388 0.09476 0.11094 0.11858 0.12130 0.12240 0.12831 0.12934 0.13282 0.13705 0.15643 0.15810 0.15975 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16014 0.16023 0.16037 0.16059 0.16112 0.18488 0.19281 0.19759 0.20156 0.20473 0.21760 0.21982 0.22002 0.22012 0.22033 0.22372 0.22475 0.22678 0.23514 0.23635 0.24319 0.25119 0.25651 0.26380 0.27648 0.28009 0.28641 0.28924 0.29597 0.29981 0.30046 0.30407 0.30793 0.31362 0.31832 0.32021 0.32247 0.32286 0.32393 0.32435 0.32490 0.32707 0.32728 0.32749 0.32824 0.33017 0.33228 0.33356 0.33448 0.33634 0.33881 0.34072 0.34084 0.34119 0.34147 0.34186 0.34458 0.34549 0.34725 0.34790 0.34865 0.35009 0.35038 0.35108 0.35271 0.35566 0.35948 0.37344 0.39429 0.41242 0.41783 0.41836 0.42144 0.44893 0.45570 0.45758 0.45825 0.45951 0.46026 0.46358 0.49279 0.51723 0.56630 RFO step: Lambda=-1.63641383D-08. 1 2 0.00053126 0.00000012 0.00000006 0.00000000 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 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 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 2.78890 2.65740 2.79693 1.87152 2.80452 2.81014 2.80991 2.91813 2.11886 2.08561 2.91797 2.11796 2.09086 2.91843 2.09175 2.11831 2.89207 2.08799 2.09414 2.91800 2.09125 2.09454 2.91802 2.09072 2.09351 2.09950 2.09524 2.09120 2.09123 2.08817 2.09132 2.09143 2.08823 2.69085 2.67375 2.88183 2.66432 2.89847 2.09716 2.67445 2.68126 2.67246 2.06681 2.67429 2.06642 2.66619 2.06945 2.07101 2.67157 2.07254 2.66699 2.07073 2.67122 2.07094 2.67602 2.07132 2.07108 2.06625 1.88325 1.96924 1.97334 1.97070 1.96429 1.94992 1.89651 1.90933 1.88205 1.85736 1.97647 1.94633 1.88647 1.90717 1.88752 1.85484 1.97550 1.88965 1.94596 1.88737 1.90786 1.85240 1.96989 1.89982 1.92823 1.90995 1.88393 1.86934 1.95745 1.89034 1.91732 1.92898 1.90770 1.85948 1.95857 1.89079 1.91652 1.92860 1.91038 1.85613 1.86649 1.91026 1.90662 1.94299 1.93719 1.89979 1.94084 1.93942 1.94163 1.87842 1.88082 1.87988 1.94157 1.94062 1.94089 1.87804 1.88055 1.87926 2.01085 2.16388 2.10846 2.08464 2.07143 2.12708 1.86407 1.92603 1.91460 1.97477 1.89816 1.88576 2.10471 2.09823 2.07991 2.08523 2.11014 2.08781 2.11244 2.05647 2.11402 2.08824 2.09523 2.09971 2.10043 2.08296 2.09978 2.10389 2.08562 2.09359 2.10109 2.08111 2.10098 2.09525 2.09209 2.09584 2.09751 2.09260 2.09308 2.08872 2.09733 2.09713 3.12350 -1.05285 1.02565 -3.10277 0.04105 -2.93156 -0.77843 1.29733 2.65159 -1.47549 0.56847 -1.36844 0.78767 2.83162 -1.35651 0.80321 2.83590 2.66217 -1.46130 0.57139 2.64916 0.55702 -1.47442 -1.37160 2.81944 0.78799 -3.07451 -0.95039 1.09760 1.03015 -3.12892 -1.08093 -0.98299 1.14113 -3.09407 3.13986 -1.00990 1.01460 0.95884 3.09227 -1.16642 -1.05315 1.08028 3.10478 3.12018 -1.02901 0.99131 -1.06955 1.06444 3.08476 0.93983 3.07382 -1.18905 1.13680 -0.94907 -3.06823 -0.98160 -3.06746 1.09656 -3.01029 1.18703 -0.93213 -1.04906 1.04304 3.13751 3.12284 -1.06825 1.02622 1.08170 -3.10940 -1.01493 -1.05310 1.03981 3.13381 3.11772 -1.07255 1.02145 1.07927 -3.11100 -1.01700 0.02973 -3.12138 -3.11401 0.01806 3.13053 -0.00804 -0.00871 3.13590 -2.83052 1.33008 -0.76543 0.32091 -1.80168 2.38600 -0.01378 3.10355 3.11805 -0.04781 2.14461 -0.96871 -2.05119 1.11867 0.05138 -3.06194 -3.11199 0.04347 0.00163 -3.12610 3.10996 -0.03642 -0.00376 3.13305 -0.00521 -3.14074 3.13341 -0.00212 0.00021 3.13822 -3.11631 0.02170 0.00946 -3.13826 -3.12854 0.00693 0.00133 -3.13957 3.12899 -0.01191 0.00295 -3.14159 -3.13380 0.00485 -0.00217 3.14096 3.13873 -0.00133 0.00004 3.14010 -3.13861 0.00145 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00002 0.00004 0.00001 -0.00002 0.00006 0.00003 0.00003 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 2.78893 2.65743 2.79694 1.87154 2.80453 2.81017 2.80992 2.91813 2.11886 2.08560 2.91798 2.11794 2.09087 2.91841 2.09176 2.11829 2.89206 2.08801 2.09414 2.91803 2.09124 2.09454 2.91803 2.09072 2.09352 2.09951 2.09525 2.09121 2.09124 2.08818 2.09133 2.09144 2.08824 2.69086 2.67375 2.88184 2.66433 2.89848 2.09714 2.67446 2.68128 2.67248 2.06682 2.67431 2.06642 2.66620 2.06946 2.07102 2.67159 2.07254 2.66699 2.07073 2.67123 2.07095 2.67603 2.07133 2.07109 2.06621 1.88323 1.96927 1.97342 1.97075 1.96431 1.94990 1.89647 1.90934 1.88208 1.85734 1.97642 1.94632 1.88644 1.90721 1.88756 1.85486 1.97543 1.88968 1.94592 1.88745 1.90785 1.85241 1.96991 1.89984 1.92821 1.90991 1.88397 1.86931 1.95746 1.89032 1.91730 1.92899 1.90772 1.85947 1.95863 1.89074 1.91647 1.92862 1.91039 1.85613 1.86646 1.91028 1.90660 1.94301 1.93722 1.89977 1.94080 1.93944 1.94166 1.87841 1.88082 1.87988 1.94159 1.94061 1.94088 1.87804 1.88055 1.87927 2.01088 2.16385 2.10845 2.08466 2.07143 2.12706 1.86403 1.92600 1.91467 1.97479 1.89814 1.88576 2.10475 2.09819 2.07990 2.08523 2.11015 2.08780 2.11244 2.05645 2.11403 2.08824 2.09524 2.09970 2.10043 2.08295 2.09979 2.10390 2.08561 2.09359 2.10109 2.08110 2.10098 2.09525 2.09209 2.09584 2.09750 2.09259 2.09309 2.08871 2.09732 2.09715 3.12349 -1.05284 1.02564 -3.10329 0.04054 -2.93132 -0.77821 1.29757 2.65198 -1.47507 0.56884 -1.36787 0.78827 2.83217 -1.35655 0.80316 2.83586 2.66194 -1.46153 0.57116 2.64949 0.55727 -1.47419 -1.37111 2.81984 0.78839 -3.07461 -0.95051 1.09745 1.03003 -3.12905 -1.08109 -0.98311 1.14099 -3.09424 3.13974 -1.01001 1.01445 0.95874 3.09218 -1.16654 -1.05332 1.08012 3.10458 3.11999 -1.02917 0.99110 -1.06969 1.06433 3.08460 0.93975 3.07377 -1.18914 1.13664 -0.94924 -3.06840 -0.98176 -3.06765 1.09638 -3.01043 1.18687 -0.93229 -1.04904 1.04303 3.13753 3.12286 -1.06825 1.02625 1.08171 -3.10940 -1.01490 -1.05315 1.03976 3.13376 3.11767 -1.07260 1.02140 1.07920 -3.11107 -1.01707 0.02968 -3.12137 -3.11407 0.01806 3.13053 -0.00811 -0.00871 3.13585 -2.83042 1.33023 -0.76528 0.32095 -1.80159 2.38609 -0.01379 3.10350 3.11809 -0.04780 2.14430 -0.96897 -2.05156 1.11835 0.05101 -3.06227 -3.11196 0.04353 0.00161 -3.12608 3.10994 -0.03642 -0.00374 3.13309 -0.00520 -3.14075 3.13347 -0.00208 0.00024 3.13821 -3.11625 0.02172 0.00943 -3.13826 -3.12853 0.00696 0.00134 -3.13957 3.12896 -0.01195 0.00294 -3.14159 -3.13384 0.00483 -0.00216 3.14095 3.13874 -0.00133 0.00004 3.14011 -3.13862 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002056 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.535616e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 13 15 53 4 5 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 41 42 43 44 45 14 17 15 18 16 46 21 22 20 48 19 47 20 49 50 23 51 24 52 25 54 25 55 56 1.4758 1.4062 1.4801 0.9904 1.4841 1.4871 1.4869 1.5442 1.1213 1.1037 1.5441 1.1208 1.1064 1.5444 1.1069 1.121 1.5304 1.1049 1.1082 1.5441 1.1066 1.1084 1.5441 1.1064 1.1078 1.111 1.1088 1.1066 1.1066 1.105 1.1067 1.1067 1.105 1.4239 1.4149 1.525 1.4099 1.5338 1.1098 1.4153 1.4189 1.4142 1.0937 1.4152 1.0935 1.4109 1.0951 1.0959 1.4137 1.0967 1.4113 1.0958 1.4135 1.0959 1.4161 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 4 4 5 3 3 3 7 7 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 10 10 32 5 5 5 11 11 34 6 6 6 12 12 36 1 1 1 7 7 38 8 8 8 40 40 41 9 9 9 43 43 44 1 1 14 13 13 15 2 2 2 14 14 16 15 15 21 13 13 20 14 14 19 18 18 20 17 17 19 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 53 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 7 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 14 17 17 15 18 18 14 16 46 16 46 46 21 22 22 20 48 48 19 47 47 20 49 49 19 50 50 23 51 51 24 52 52 25 54 54 25 55 55 24 56 56 118.3877 107.9026 112.8291 113.0641 112.9126 112.5453 111.7221 108.6619 109.3963 107.8335 106.4188 113.2437 111.5166 108.0869 109.273 108.1469 106.2742 113.1879 108.2689 111.4956 108.1381 109.312 106.1347 112.8665 108.8517 110.4794 109.432 107.9414 107.1051 112.1535 108.3083 109.8543 110.5222 109.3032 106.5402 112.2179 108.334 109.8086 110.5008 109.4564 106.3482 106.942 109.4498 109.2412 111.325 110.9928 108.8498 111.2018 111.1203 111.2473 107.6254 107.7632 107.7091 111.2439 111.1894 111.2048 107.6039 107.7474 107.6738 115.2133 123.9809 120.8057 119.441 118.6842 121.8724 106.8035 110.3532 109.6988 113.1459 108.7564 108.0464 120.5908 120.2197 119.1701 119.4749 120.9023 119.6226 121.0337 117.827 121.1244 119.6475 120.048 120.3043 120.3457 119.3451 120.3083 120.5443 119.4973 119.9536 120.3833 119.2387 120.3774 120.0489 119.8682 120.0829 120.1782 119.897 119.9245 119.6748 120.1682 120.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 53 53 53 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 17 17 1 1 14 14 13 13 13 18 18 18 13 13 15 15 2 2 14 14 46 46 15 15 22 22 15 15 21 21 13 13 48 48 14 14 47 47 18 18 49 49 16 16 51 51 16 16 52 52 21 21 54 54 22 22 55 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 13 13 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 21 21 21 21 22 22 22 22 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 38 39 14 17 14 16 46 7 26 27 7 26 27 8 28 29 8 28 29 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 38 39 1 38 39 1 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 18 15 18 20 48 20 48 2 16 46 2 16 46 19 47 19 47 21 22 21 22 21 22 23 51 23 51 24 52 24 52 19 50 19 50 20 49 20 49 17 50 17 50 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 178.9635 -60.3236 58.7657 -177.7759 2.3518 -167.9658 -44.6005 74.3315 151.9248 -84.5395 32.5707 -78.4057 45.13 162.2402 -77.7223 46.0205 162.4851 152.5309 -83.7264 32.7382 151.786 31.9151 -84.4782 -78.587 161.5421 45.1488 -176.1564 -54.4531 62.8877 59.023 -179.2737 -61.9329 -56.3214 65.3819 -177.2773 179.9009 -57.8629 58.1323 54.9377 177.1738 -66.831 -60.3408 61.8954 177.8906 178.7734 -58.9577 56.7979 -61.2809 60.988 176.7436 53.8482 176.1171 -68.1273 65.1336 -54.3775 -175.7964 -56.2415 -175.7526 62.8285 -172.477 68.0119 -53.4069 -60.1065 59.7615 179.7658 178.9257 -61.2063 58.798 61.9767 -178.1553 -58.151 -60.3385 59.5768 179.5542 178.6319 -61.4528 58.5246 61.8375 -178.2473 -58.2699 1.7034 -178.8422 -178.4198 1.0346 179.3664 -0.4608 -0.4991 179.6737 -162.1766 76.2078 -43.856 18.387 -103.2285 136.7076 -0.7894 177.8202 178.6511 -2.7393 122.8772 -55.5031 -117.5245 64.0952 2.9441 -175.4362 -178.3038 2.4905 0.0933 -179.1124 178.1876 -2.0865 -0.2156 179.5103 -0.2986 -179.9509 179.5309 -0.1214 0.0122 179.8067 -178.5514 1.2431 0.542 -179.8091 -179.252 0.3969 0.0761 -179.8842 179.2782 -0.6822 0.1689 -179.9996 -179.5538 0.2776 -0.1241 179.9638 179.8361 -0.0759 0.0022 179.9143 -179.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897163 0.1291398 0.1055370 -9.94834 -9.91388 -9.91145 -9.91046 -9.90259 -9.89963 -9.89650 -9.89620 -9.89592 -9.89534 -9.89476 -9.89305 -9.89292 -9.89044 -9.88977 -9.88744 -9.88451 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-0.00618 0.04106 0.03348 -0.03218 0.02197 0.03059 0.03795 0.04183 -0.00094 -0.00746 -0.03078 -0.04343 -0.02346 -0.09031 -0.09109 0.03630 0.06506 -0.43925 0.45264 0.35109 -0.04263 -0.21736 0.17685 -0.00033 -0.63224 -0.28762 0.49372 -0.06470 -0.21834 -0.10169 -0.24955 -0.40721 0.00771 0.01647 -0.00852 -0.42337 -0.18693 -0.17741 0.05453 0.41193 -0.06093 0.15390 0.03549 0.09829 -0.48778 0.34179 -0.03052 -0.02047 0.00958 0.01739 0.01419 -0.00053 -0.00105 0.00053 0.00588 0.00077 0.01177 0.00223 0.00019 -0.00010 0.00125 -0.00039 0.00185 0.00070 -0.00079 0.00020 0.00195 0.00225 -0.00104 -0.00851 -0.01030 -0.00013 0.00154 -0.00021 0.00000 0.00003 0.00003 -0.00028 0.00005 0.00126 0.00001 0.00003 0.00002 -0.00077 -0.00036 -0.00010 0.00238 -0.00011 0.00251 0.00112 -0.00032 0.00008 -0.00030 0.00000 0.00001 0.00001 -0.00008 0.00016 0.00001 0.00072 -0.00113 -0.00016 -0.00614 0.00376 -0.00039 0.00102 -0.00103 -0.00038 0.00586 -0.00006 0.00249 0.00396 -0.00085 -0.00759 0.00274 -0.00230 0.00097 -0.00600 0.00264 -0.00015 0.00642 0.00111 -0.01225 0.04199 0.04173 -0.01138 0.01945 -0.02345 0.00306 -0.07195 -0.01604 0.02974 -0.01434 -0.00975 -0.02827 -0.05237 -0.00538 0.04835 0.04309 0.03212 -0.00775 0.01172 -0.01432 0.05269 0.03436 -0.01908 0.08691 0.04632 0.03303 0.05686 -0.04715 -0.07513 0.05452 -0.05374 0.02293 -0.03970 0.03732 -0.00534 -0.00500 -0.02073 -0.02060 0.00581 0.00055 0.00032 0.00690 0.00698 0.00038 -0.00990 0.00282 0.00039 -0.00686 -0.00756 -0.00717 -0.13510 -0.00602 -0.03780 0.19501 0.23071 0.00180 0.03714 0.32274 -0.30921 0.12743 0.10050 -0.49396 0.17796 0.42897 -0.42456 -0.11513 0.25237 0.13073 0.15306 0.02299 0.07602 0.06847 -0.16284 0.02137 0.00134 0.10728 0.11143 -0.11819 -0.26685 -0.07406 -0.08104 -0.17711 0.13328 -0.01178 0.00570 0.32919 0.23802 -0.39862 -0.00343 -0.43198 -0.41907 0.27753 0.53597 -0.07353 0.38815 -0.29445 -0.02294 -0.01755 -0.02525 -0.29463 0.44212 -0.01079 -0.31820 0.30282 -0.10322 -0.09027 -0.34399 0.49640 -0.23879 0.19428 -0.03081 -0.27451 0.20991 -0.16878 0.11923 -0.27396 -0.42798 -0.09690 -0.10188 0.00896 0.06320 0.14098 0.24580 -2.81496 -0.31169 -0.01914 -0.22036 0.27999 0.78040 -0.71763 0.09246 -0.69910 0.29765 -0.22745 0.17554 -0.17084 -0.00198 -0.00823 0.12292 0.06237 0.14454 -0.08886 -0.12505 -0.12654 0.38042 -0.13003 -0.07746 -0.17719 0.00990 -0.52971 0.10732 0.50120 0.14612 -0.70056 -0.06967 -0.16543 -0.22868 -1.48297 -0.38176 0.60169 -0.57278 -0.17036 1.80953 -2.27828 -0.55841 -0.71611 -0.88706 -0.13324 0.66150 1.24438 0.62049 -0.06136 0.36501 0.18085 0.27679 -0.16488 0.17948 0.12758 -0.38062 -0.23832 -0.10915 0.13867 0.01130 0.18327 -0.39473 -0.43276 -0.68630 0.10528 -0.02689 0.14371 -0.14393 -0.32042 -0.23472 -0.12687 0.16189 -0.22627 -0.26498 0.14286 0.53230 0.36930 0.22962 0.31997 0.45798 0.08009 -0.20321 0.04683 0.90968 -1.13100 -1.05351 0.12251 0.84004 -0.55080 -0.10324 1.88296 0.82231 -1.49822 -0.07273 0.92558 0.53185 0.85689 1.23792 0.19219 -0.18506 -0.03019 1.75519 0.53671 0.80140 -0.14409 -1.59740 0.26239 -0.66440 0.18684 -0.08905 1.53827 -0.82221 -0.07221 -0.08810 0.04786 -0.06167 -0.09248 -0.00052 0.01243 -0.00827 -0.06274 -0.00741 -0.10772 -0.01020 0.00365 0.00484 -0.01144 -0.00497 0.01888 -0.01729 0.02414 -0.00286 -0.04334 -0.05344 0.02533 0.02638 0.02626 -0.00115 0.00354 0.00654 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 -2.3306 -0.4768 0.8720 2.5336 -147.5164 -140.5115 -151.1281 5.3601 0.4819 -6.1232 -1.1311 5.8738 -4.7427 5.3601 0.4819 -6.1232 111.4306 -49.2728 44.5068 57.6337 -1.2202 -16.1275 31.2828 12.5585 23.2795 8.3689 -9697.2316 -3632.3916 -1371.1569 108.3573 141.0363 75.5448 -106.4849 256.2434 -86.7126 -2064.0145 -1857.4854 -810.7467 -2.0490 83.7483 71.8177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2719224 0.1134658 0.0977193 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= 300 300 300 300 300 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 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= 22578 NPrTT= 113193 LenC2= 18964 LenP2D= 56817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 296 296 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.16860630996 -1060.32219377808 -0.153587468118 -1060.62753274572 -0.305338967639 -1060.63765060633 -0.010117860615 -1060.65791388713 -0.020263280801 -1060.65948932128 -0.001575434148 -1060.65954148241 -0.000052161126 -1060.65955791556 -0.000016433148 -1060.65951728398 0.000040631581 -1060.65952776489 -0.000010480916 -1060.65952591108 0.000001853815 -1060.65952811765 -0.000002206572 -1060.65952816678 -0.000000049130 -1060.65952816705 -0.000000000267 -1060.65952816713 -0.000000000082 -1060.65952816718 -0.000000000056 -1060.65952817 16 1.056035682753e+03 -6.959354409806e+03 2.597161285742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. -9.16925387e-01 -1.87597996e-01 3.43058126e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010298574 0.002390623 0.003351544 0.009015923 -0.004660810 -0.018564597 -0.010406189 -0.011115932 -0.020541785 0.005460763 0.007440741 0.005271651 -0.000883962 0.002569776 0.015188368 0.006964125 0.007691277 0.012030351 -0.000582629 -0.004457625 0.006641489 0.000831254 -0.003199567 0.001528778 0.000611401 -0.000183852 0.000994930 0.001166851 0.008560413 0.006146558 0.005109156 0.003815745 -0.000247089 -0.005539532 0.004003152 0.001593999 0.008175430 0.009115671 -0.007040272 -0.003230199 -0.007054910 0.003199125 -0.013790240 0.000409402 -0.005415833 -0.008732227 -0.006031398 -0.000524340 -0.001557771 -0.002904195 0.001701475 0.006984353 0.006403416 -0.005798717 0.008161489 -0.000131133 -0.005015731 0.002968440 -0.011077974 0.002685499 -0.007098649 -0.002657925 0.004732413 0.004898280 0.000360324 -0.008413770 -0.003504441 0.000332799 0.008403345 0.007129284 0.004701451 -0.002001843 0.003889561 0.007205313 0.007304880 -0.003013840 0.000995324 0.000052944 -0.003066282 0.001838570 0.002956839 0.000792247 -0.003644749 -0.004105713 0.004382262 -0.002664788 0.000554725 0.001212677 0.003146327 -0.000581038 -0.001082770 -0.000215768 -0.005177117 -0.000060700 -0.006011980 -0.003974325 -0.001961592 -0.001634925 -0.000103254 -0.002595322 -0.000406693 -0.001506019 -0.010906874 0.005494977 0.000524546 0.000909315 -0.002793336 -0.001637036 -0.001440613 -0.001147879 -0.000524456 -0.002362001 -0.004274040 -0.000528180 -0.001672702 -0.004508302 0.003594972 -0.000054498 -0.003011910 -0.007330519 -0.004882260 0.004107661 0.000363168 0.005689412 0.002950958 0.001313749 -0.002133143 -0.001270597 -0.006691523 -0.000214953 -0.005875999 0.003635697 -0.003939076 0.004282731 0.002411507 0.019097249 -0.004043065 0.005336271 -0.000710784 0.000176758 -0.000896607 -0.003693691 -0.004102869 0.004362116 0.004779081 -0.002048037 -0.002207390 0.001504866 -0.003934957 0.000783034 -0.001265125 -0.000567478 -0.000407331 0.000637748 -0.000236250 -0.002988525 -0.003785082 0.010244598 -0.001778993 -0.002164841 0.000625505 0.004863623 0.004217016 0.003176402 -0.001154716 0.002042377 0.003829027 0.003629118 0.020541785 0.005441751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.68085248641 -1060.68086034402 -0.000007857618 -1060.68086024782 0.000000096200 -1060.68086038943 -0.000000141612 -1060.68086039167 -0.000000002235 -1060.68086039328 -0.000000001610 -1060.68086039338 -0.000000000102 -1060.68086039336 0.000000000021 -1060.68086039 8 1.055096382265e+03 -6.808970973688e+03 2.522467069759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786907 -18.756409 -13.981810 -9.957742 -9.954411 -9.954174 -9.914152 -9.913307 -9.912342 -9.910370 -9.905637 -9.904106 -9.903416 -9.903341 -9.901917 -9.900834 -9.900816 -9.899838 -9.896747 -9.893004 -9.892479 -9.888221 -9.887788 -9.882760 -9.881975 -0.962895 -0.924589 -0.830750 -0.775610 -0.768139 -0.717830 -0.705294 -0.702939 -0.686655 -0.671636 -0.669501 -0.658463 -0.621715 -0.614732 -0.603880 -0.570732 -0.545300 -0.542896 -0.537553 -0.524801 -0.518965 -0.513403 -0.501690 -0.477566 -0.463974 -0.442905 -0.436183 -0.430391 -0.424761 -0.414142 -0.408496 -0.403676 -0.401256 -0.392090 -0.386767 -0.382285 -0.379415 -0.373655 -0.370215 -0.366421 -0.361893 -0.357465 -0.348710 -0.339301 -0.334765 -0.330020 -0.325473 -0.319414 -0.314653 -0.309469 -0.308997 -0.306207 -0.300881 -0.300118 -0.294811 -0.291223 -0.287208 -0.280884 -0.275665 -0.273629 -0.268705 -0.267735 -0.233420 -0.222471 -0.213310 -0.208956 -0.186447 -0.156616 -0.043812 -0.034872 -0.023719 -0.018748 0.049403 0.056093 0.063876 0.075513 0.079452 0.089716 0.093126 0.093800 0.100239 0.104847 0.108009 0.110228 0.119005 0.123633 0.128616 0.132917 0.133853 0.136142 0.140961 0.141258 0.148081 0.151858 0.153575 0.158910 0.160055 0.161507 0.167021 0.167651 0.173822 0.177081 0.179871 0.181638 0.182554 0.185207 0.190877 0.195501 0.198263 0.200997 0.204059 0.210495 0.215311 0.218200 0.225823 0.227513 0.233705 0.234750 0.237726 0.241746 0.247421 0.255112 0.261833 0.266221 0.269126 0.272830 0.278309 0.279632 0.284145 0.285720 0.288281 0.294106 0.304346 0.309543 0.316222 0.320602 0.321196 0.331131 0.332256 0.340987 0.342793 0.345786 0.346970 0.353189 0.359120 0.360621 0.364469 0.369002 0.372548 0.376763 0.378534 0.381064 0.385847 0.393924 0.398227 0.400790 0.406401 0.412528 0.416228 0.420934 0.422285 0.425068 0.431569 0.432680 0.440800 0.445832 0.449008 0.455624 0.460580 0.466359 0.475854 0.487214 0.493640 0.500005 0.504973 0.508272 0.522819 0.526515 0.534185 0.547005 0.553929 0.561180 0.580822 0.597169 0.602379 0.612388 0.624138 0.626401 0.634602 0.639281 0.653154 0.668208 0.681051 0.697280 0.702765 0.719965 0.732621 0.750236 0.772847 0.805639 0.819202 0.837977 0.854272 0.861687 0.866847 0.877795 0.879309 0.885703 0.912099 0.914013 0.923640 0.929994 0.938382 0.949336 0.950886 0.963066 0.967882 0.973629 0.999101 0.999993 1.008532 1.013905 1.019157 1.038587 1.047148 1.050357 1.060381 1.070333 1.071433 1.082587 1.091195 1.102713 1.106099 1.108700 1.114917 1.125993 1.134759 1.155344 1.167915 1.175951 1.185809 1.193176 1.202798 1.217438 1.220756 1.237563 1.254530 1.277110 1.298930 1.304744 1.326748 1.344801 1.362674 1.402656 1.454552 1.458901 1.480715 1.506549 1.521851 1.562766 1.743696 1.836246 22.279153 22.380581 22.487817 22.522003 22.536336 22.545375 22.561343 22.565863 22.593837 22.599985 22.622094 22.626881 22.648187 22.658188 22.667462 22.675566 22.681174 22.686968 22.698707 22.717223 22.785002 22.802351 31.567544 41.533347 41.581500 29.115854 29.118129 22.049254 15.955251 15.958506 15.958873 15.958267 15.958521 15.958511 15.954692 15.953489 15.956167 15.955328 15.956423 15.954339 15.955723 15.954624 15.954387 15.956214 15.954585 15.955773 15.958139 15.958264 15.957842 15.957795 2.516290 2.509465 1.709024 1.542184 1.524716 1.483020 1.359235 1.603187 1.457763 1.607662 1.627631 1.691727 1.562562 1.429254 1.645214 1.519621 1.450943 1.447571 1.524670 1.313129 1.454257 1.541558 1.264979 1.295879 1.257692 1.336126 1.069824 1.122709 1.309552 1.272866 1.157798 1.172352 1.225849 1.221585 1.332143 1.269233 1.205435 1.265716 1.336013 1.257701 1.098615 1.166456 1.220127 1.144333 1.234522 1.250420 1.259583 1.380981 1.318762 1.290239 1.347567 1.162377 1.475897 1.255903 1.358058 1.230940 1.163057 1.661198 1.464351 1.216266 1.668748 1.782782 1.563701 1.168746 1.381767 1.718435 1.651363 1.693915 1.462463 1.383988 1.459443 1.587524 1.940404 1.335862 1.299671 1.086555 1.209344 1.070786 1.247726 1.534220 1.185810 1.384315 1.183595 1.673830 1.252644 1.257064 1.174656 1.227840 1.356954 1.298601 1.104513 1.207162 1.237097 1.203846 1.348965 1.319133 1.303743 1.223295 1.325214 1.202248 1.315230 1.552926 1.076840 1.238821 1.428291 1.236112 1.402792 1.487617 1.177234 1.301880 1.398827 1.454614 1.435199 1.344948 1.384079 1.467897 1.214687 1.178547 1.532322 1.294559 1.262309 1.348798 1.321393 1.334895 1.363091 1.452204 1.385285 1.365977 1.417645 1.428671 1.443593 1.389334 1.178645 1.430780 1.485238 1.669564 1.515579 1.464918 1.775206 1.615929 1.629716 1.690620 1.848353 1.812138 1.599628 1.740812 1.756774 1.650122 1.666593 1.919811 1.772087 1.632320 1.618042 1.826246 1.833070 1.652777 2.053847 2.033567 1.832700 2.178084 1.787988 2.052956 1.995002 1.842397 2.212339 1.967144 2.037931 2.303884 2.197458 2.118368 2.209306 2.456509 2.072932 1.886300 2.009424 1.887767 1.885058 1.954593 1.920921 1.999799 2.144747 2.065024 2.014306 2.155188 1.883360 2.105919 3.191871 2.148840 2.882716 2.252298 2.116531 1.910726 2.026788 2.101463 2.598518 2.692035 2.411794 2.392856 2.421831 2.614293 2.653601 2.490764 2.786575 2.930422 2.936942 2.842426 2.662932 2.792292 2.783865 2.911352 2.877460 2.949896 2.968831 2.978601 2.917488 2.942575 2.916043 2.881198 2.901069 2.958390 2.934853 2.889893 2.949922 2.753783 2.669635 2.714139 2.869457 2.722003 2.842052 2.655248 2.737506 2.642877 2.608934 2.671687 2.730959 2.689293 2.721316 2.629266 2.655862 2.685950 2.806800 2.758185 2.705751 2.623291 2.779366 2.727162 2.631565 2.734215 2.782242 2.847809 2.824788 2.774034 3.042900 3.091681 2.830882 3.037921 3.014292 2.943235 3.025706 3.908826 4.875300 5.431880 57.411189 57.405599 57.404864 57.409386 57.414214 57.411249 57.407247 57.405505 57.404341 57.397362 57.399301 57.398748 57.403140 57.377090 57.388808 57.380455 57.380368 57.391638 57.397443 57.397711 57.381665 57.385851 80.071310 105.847733 105.841395 1.055096382265D+03 PT15892.900S Tue Nov 7 19:14:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13227 0.85937 0.93757 0.91281 1.05837 1.16997 1.22744 0.23561 0.37980 0.38379 1.13229 0.85948 0.93982 0.92108 1.28733 1.11360 1.05873 0.50500 0.31552 0.33572 1.15951 0.83073 0.83603 0.79987 0.89932 0.93995 1.14008 0.05902 0.09985 0.33543 1.17435 0.81419 0.73216 0.64753 0.88841 0.84148 0.89706 0.13733 0.11928 0.13458 1.17437 0.81413 0.73274 0.63883 0.90287 0.86218 0.85370 0.11174 0.13055 0.14240 1.17438 0.81417 0.73565 0.62311 0.79110 0.90022 0.92559 0.03038 0.15685 0.18669 1.17430 0.81408 0.72806 0.63330 0.86921 0.90932 0.88421 0.10348 0.18422 0.11449 1.17427 0.81414 0.72503 0.61466 0.87960 0.88400 0.90124 0.08675 0.11248 0.14280 1.17429 0.81424 0.72698 0.59250 0.86357 0.88394 0.91311 0.05382 0.14078 0.19792 1.17440 0.81410 0.74722 0.62802 0.82766 0.86362 0.90125 0.08284 0.11345 0.15878 1.17421 0.81432 0.72336 0.68898 0.92285 0.89843 0.90265 0.23685 0.17860 0.18128 1.17422 0.81436 0.72532 0.67499 0.87965 0.91968 0.92232 0.14124 0.22474 0.22377 1.17438 0.81377 0.77252 0.31620 0.78622 0.93398 0.84360 0.04005 0.01294 0.09764 1.17430 0.81382 0.75350 0.37647 0.89637 0.87790 0.84936 -0.04641 -0.11995 0.10357 1.17434 0.81374 0.73134 0.73208 0.94878 0.89777 0.73786 0.17794 0.08534 0.03197 1.17438 0.81384 0.75743 0.37943 0.86339 0.83267 0.90460 -0.07482 0.06154 -0.09024 1.17426 0.81408 0.74617 0.51420 0.89879 0.90260 0.86166 0.10335 0.13099 0.23047 1.17436 0.81398 0.75336 0.54140 0.87691 0.91804 0.83182 0.12253 0.08861 0.21394 1.17435 0.81414 0.75124 0.51368 0.89682 0.90163 0.83555 0.17987 0.01061 0.17551 1.17438 0.81409 0.75355 0.53110 0.87644 0.92214 0.82151 0.06336 0.13790 0.14114 1.17434 0.81397 0.75244 0.54646 0.87662 0.85620 0.90148 0.22245 0.15868 0.06573 1.17434 0.81403 0.74947 0.53802 0.85819 0.84612 0.92933 0.13976 0.13687 0.23364 1.17438 0.81410 0.75496 0.51308 0.85804 0.84394 0.92058 0.09626 0.10026 0.16979 1.17439 0.81412 0.75540 0.50983 0.86977 0.85035 0.90134 0.19352 0.16781 -0.00913 1.17438 0.81415 0.75504 0.52336 0.85909 0.85420 0.90889 0.09959 0.18100 0.07685 0.51697 0.27199 0.51264 0.26583 0.51544 0.29717 0.51506 0.28843 0.51549 0.28515 0.51601 0.30264 0.50550 0.25719 0.51305 0.28394 0.51145 0.27581 0.51840 0.27045 0.51119 0.27314 0.51620 0.28848 0.51701 0.27499 0.51748 0.26109 0.51509 0.27902 0.51430 0.26788 0.51418 0.25809 0.51490 0.27420 0.51493 0.27434 0.51481 0.26300 0.50995 0.28175 0.51346 0.22657 0.52114 0.22659 0.51993 0.25258 0.51938 0.25600 0.51467 0.22507 0.51529 0.21730 0.49361 0.15998 0.52030 0.25169 0.52006 0.25253 0.52008 0.25029 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296995 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13231 0.85937 0.93960 0.91905 1.02135 1.17755 1.23552 0.21795 0.38721 0.40448 1.13236 0.85944 0.94411 0.92863 1.21321 1.03385 1.18601 0.45689 0.26282 0.44800 1.15938 0.83089 0.82484 0.78220 0.93168 0.99737 1.08257 0.08317 0.15918 0.25985 1.17434 0.81420 0.73151 0.63266 0.86348 0.87310 0.89162 0.11304 0.12694 0.13838 1.17436 0.81419 0.73330 0.62560 0.91291 0.86221 0.84568 0.15395 0.08948 0.11855 1.17436 0.81419 0.73340 0.62667 0.82950 0.88558 0.90581 0.05327 0.14973 0.14710 1.17428 0.81411 0.72493 0.63723 0.87677 0.90413 0.88756 0.11272 0.15548 0.13486 1.17431 0.81423 0.72717 0.60100 0.88769 0.87151 0.89302 0.14601 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0.75356 0.56421 0.92705 0.81460 0.86827 0.17220 0.17222 0.15796 1.17439 0.81400 0.75242 0.55269 0.92647 0.82232 0.86233 0.16794 0.18233 0.11264 1.17441 0.81415 0.75503 0.52041 0.92165 0.82031 0.86336 0.07588 0.19081 0.09405 1.17442 0.81414 0.75522 0.52304 0.92573 0.81447 0.86406 0.11446 0.13695 0.09975 1.17443 0.81417 0.75534 0.53801 0.90407 0.82116 0.87530 -0.01161 0.19908 0.17881 0.51257 0.30807 0.51610 0.25789 0.51243 0.30618 0.51753 0.28514 0.51817 0.28869 0.51238 0.30633 0.50889 0.25588 0.51261 0.29548 0.51229 0.27515 0.51631 0.29569 0.51261 0.27234 0.51552 0.28995 0.51341 0.28960 0.51454 0.26465 0.51039 0.28013 0.51068 0.28195 0.51095 0.26878 0.51053 0.28122 0.51076 0.28270 0.51100 0.26888 0.51427 0.26428 0.51128 0.20660 0.51723 0.23604 0.51616 0.25963 0.51638 0.26174 0.51529 0.25546 0.51440 0.23047 0.48761 0.16561 0.51619 0.25500 0.51606 0.25945 0.51605 0.25684 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294396 -0.465327 -0.111132 -0.359259 -0.330243 -0.319616 -0.422070 -0.357437 -0.367960 -0.292718 -0.686124 -0.684791 0.218963 0.282937 -0.348757 0.444982 -0.363494 -0.358928 -0.251108 -0.240097 -0.418428 -0.367529 -0.230061 -0.222246 -0.248758 0.179363 0.226014 0.181386 0.197332 0.193148 0.181289 0.235229 0.191910 0.212560 0.188000 0.215048 0.194530 0.196987 0.220810 0.209482 0.207368 0.220271 0.208247 0.206542 0.220117 0.221452 0.282117 0.246734 0.224219 0.221874 0.229246 0.255134 0.346776 0.228812 0.224494 0.227106 0.00000 -9.29428312e-01 -3.52373920e-02 5.33574293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3624 -0.0896 1.3562 2.7255 -144.6925 -141.3170 -154.7756 3.6966 4.0617 -3.2199 2.2359 5.6114 -7.8472 3.6966 4.0617 -3.2199 91.1094 -38.0512 54.4550 36.6954 3.4450 15.1556 16.6536 23.6310 24.7419 9.3451 -10271.8549 -3753.3404 -1861.4530 542.6055 340.9862 517.4697 -152.6443 360.8127 -127.5298 -2321.6208 -2073.0940 -916.1571 7.1999 81.0076 280.9242 0 -1060.6808604 4.832E-9 6.069E-6 1.6623225,4.1719085,-5.834231,2.7483565,3.0197631,-2.3939487 C01 [X(C22H31N1O2)] -0.9294283 -0.0352374 0.5335743 @ -0.000003418 0.000014061 0.000012082 0.000007015 -0.000013374 0.000000064 -0.000009771 0.000002686 -0.000001304 0.000016461 -0.000007287 0.000002930 -0.000003355 0.000015502 -0.000032379 -0.000007001 0.000000221 0.000015170 -0.000007173 -0.000013861 -0.000009377 0.000003334 -0.000008712 0.000012148 0.000003303 -0.000002878 -0.000003891 -0.000005628 -0.000002390 -0.000003590 0.000002274 0.000011666 0.000002809 -0.000005162 0.000003884 -0.000000878 0.000004322 -0.000002773 -0.000004625 0.000005723 0.000005253 -0.000005521 -0.000011722 0.000002441 -0.000013941 -0.000016762 -0.000001911 -0.000006116 -0.000009998 0.000005818 0.000001984 0.000002457 0.000006669 0.000000033 0.000002606 -0.000003136 0.000003029 0.000007480 -0.000004703 -0.000005700 -0.000001279 0.000007082 -0.000006091 0.000009399 0.000000072 0.000006704 -0.000001836 0.000001890 0.000007852 0.000005324 -0.000004680 -0.000001256 -0.000000987 0.000002571 0.000006523 0.000000312 0.000005493 -0.000002710 -0.000008079 -0.000001360 0.000002377 -0.000000243 0.000000724 0.000003593 -0.000000185 -0.000005234 0.000007944 0.000007162 -0.000006730 0.000001112 0.000008313 0.000004303 0.000001206 0.000005318 -0.000000423 0.000005688 -0.000005935 0.000008710 -0.000003534 0.000000235 -0.000002503 -0.000001805 -0.000000218 -0.000000134 0.000003036 0.000002450 -0.000003605 -0.000004084 0.000001586 0.000001150 -0.000005134 -0.000002654 -0.000006307 0.000000927 0.000005956 -0.000004584 -0.000001370 0.000001080 -0.000004286 -0.000002930 -0.000002281 0.000003583 -0.000001605 -0.000000139 0.000002871 -0.000001107 -0.000003009 -0.000001671 -0.000002047 0.000000726 -0.000004854 -0.000000041 -0.000000793 0.000001345 0.000000368 0.000004174 -0.000005556 0.000011674 -0.000000328 0.000002731 -0.000002778 -0.000001511 -0.000001743 0.000003457 0.000002456 -0.000001616 -0.000000610 -0.000000800 -0.000001811 -0.000000027 0.000001135 -0.000001874 0.000000943 0.000000637 0.000000603 -0.000001539 0.000000618 0.000006964 0.000005866 -0.000001585 0.000001599 0.000001885 0.000001861 -0.000001509 0.000001837 -0.000001867 0.000001614 0.000002748 310.2408999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202454 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28349.inp" -scrdir="/scratch/" chk=000202454-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 000202454 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000055 0.085602 0.019156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.000417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2170.7266580166 312 724 312 93 93 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 C22H31NO2 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 0 310.2408999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,19,20,7,21,22,18,17,5,6,4,10,16,14,13,15,3,2,1/E:(1,2)(3,4)(6,7)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:56OONCCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s8;s9;s1;s13;s2s14;s15;s13;s14;s18;s17s19;s16;s16;s21;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s18;s17;s19;s20;s21;s22;s2;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2719224 0.1134658 0.0977193 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= 22578 NPrTT= 113193 LenC2= 18964 LenP2D= 56817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 297 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.21106040034 -1060.35428859267 -0.143228192335 -1060.64438460986 -0.290096017187 -1060.65955970740 -0.015175097541 -1060.67908051779 -0.019520810392 -1060.68081784385 -0.001737326051 -1060.68087926695 -0.000061423106 -1060.68089328319 -0.000014016244 -1060.68074138243 0.000151900764 -1060.68074977500 -0.000008392574 -1060.68074780977 0.000001965237 -1060.68075019467 -0.000002384904 -1060.68075024177 -0.000000047095 -1060.68075024238 -0.000000000610 -1060.68075024238 -0.000000000008 -1060.68075024244 -0.000000000058 -1060.68075024 16 1.055096998834e+03 -6.808971891144e+03 2.522467484050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 402652308 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= 710000000 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= 2.04D-14 1.00D-09 XBig12= 4.32D+02 9.44D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.39D+02 1.92D+00. 168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.70D-01 5.34D-02. 168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.05D-04 5.23D-04. 82 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.04D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.73D-12 9.42D-08. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.35D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 761 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.016 16.686 250.953 -16.420 -6.417 202.684 500.089 34.645 419.016 -35.454 -17.978 357.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11550.200S Tue Nov 7 20:02:24 2017 -18.78691 -18.75641 -13.98180 -9.95776 -9.95441 -9.95417 -9.91415 -9.91330 -9.91232 -9.91035 -9.90565 -9.90410 -9.90341 -9.90333 -9.90191 -9.90084 -9.90080 -9.89985 -9.89674 -9.89301 -9.89248 -9.88820 -9.88778 -9.88276 -9.88196 -0.96290 -0.92459 -0.83074 -0.77561 -0.76814 -0.71783 -0.70528 -0.70294 -0.68665 -0.67163 -0.66950 -0.65847 -0.62171 -0.61473 -0.60388 -0.57073 -0.54530 -0.54289 -0.53755 -0.52480 -0.51896 -0.51340 -0.50169 -0.47757 -0.46397 -0.44290 -0.43618 -0.43039 -0.42476 -0.41414 -0.40849 -0.40367 -0.40125 -0.39209 -0.38676 -0.38228 -0.37941 -0.37365 -0.37021 -0.36642 -0.36189 -0.35746 -0.34870 -0.33930 -0.33476 -0.33002 -0.32547 -0.31941 -0.31465 -0.30946 -0.30900 -0.30620 -0.30088 -0.30011 -0.29481 -0.29122 -0.28721 -0.28089 -0.27567 -0.27363 -0.26871 -0.26774 -0.23342 -0.22247 -0.21332 -0.20896 -0.18645 -0.15662 -0.04381 -0.03487 -0.02373 -0.01875 0.04940 0.05610 0.06388 0.07552 0.07948 0.08972 0.09313 0.09380 0.10024 0.10485 0.10801 0.11022 0.11902 0.12364 0.12862 0.13292 0.13385 0.13615 0.14097 0.14125 0.14809 0.15186 0.15358 0.15891 0.16005 0.16151 0.16703 0.16766 0.17382 0.17708 0.17988 0.18164 0.18256 0.18521 0.19087 0.19550 0.19827 0.20100 0.20406 0.21049 0.21532 0.21821 0.22583 0.22752 0.23370 0.23473 0.23773 0.24175 0.24742 0.25511 0.26184 0.26622 0.26912 0.27283 0.27833 0.27964 0.28414 0.28572 0.28827 0.29416 0.30435 0.30952 0.31625 0.32059 0.32121 0.33115 0.33224 0.34098 0.34278 0.34577 0.34697 0.35319 0.35910 0.36064 0.36449 0.36900 0.37255 0.37678 0.37853 0.38108 0.38584 0.39391 0.39823 0.40081 0.40641 0.41251 0.41627 0.42095 0.42232 0.42509 0.43156 0.43270 0.44080 0.44583 0.44902 0.45563 0.46060 0.46636 0.47586 0.48722 0.49366 0.50000 0.50494 0.50825 0.52284 0.52655 0.53423 0.54699 0.55395 0.56124 0.58083 0.59714 0.60240 0.61238 0.62413 0.62642 0.63461 0.63925 0.65316 0.66823 0.68103 0.69727 0.70279 0.71996 0.73263 0.75026 0.77287 0.80565 0.81919 0.83803 0.85428 0.86169 0.86683 0.87778 0.87933 0.88571 0.91209 0.91400 0.92364 0.92999 0.93838 0.94934 0.95090 0.96308 0.96789 0.97363 0.99911 1.00000 1.00854 1.01392 1.01918 1.03858 1.04715 1.05036 1.06039 1.07034 1.07144 1.08259 1.09120 1.10270 1.10611 1.10870 1.11492 1.12599 1.13474 1.15533 1.16791 1.17591 1.18577 1.19315 1.20278 1.21743 1.22075 1.23757 1.25452 1.27709 1.29894 1.30468 1.32675 1.34481 1.36267 1.40267 1.45454 1.45889 1.48071 1.50652 1.52188 1.56277 1.74370 1.83622 22.27915 22.38058 22.48783 22.52202 22.53635 22.54538 22.56135 22.56587 22.59383 22.59999 22.62210 22.62689 22.64819 22.65820 22.66746 22.67558 22.68118 22.68696 22.69872 22.71721 22.78501 22.80235 31.56755 41.53335 41.58150 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294305 -0.465310 -0.111293 -0.359138 -0.330127 -0.319115 -0.422057 -0.357372 -0.368114 -0.292729 -0.685997 -0.684767 0.218665 0.282983 -0.348960 0.445287 -0.363352 -0.359006 -0.251096 -0.240061 -0.418378 -0.367660 -0.230041 -0.222323 -0.248791 0.179346 0.225982 0.181337 0.197278 0.193035 0.181196 0.235223 0.191863 0.212542 0.187964 0.215084 0.194523 0.196975 0.220811 0.209428 0.207313 0.220245 0.208237 0.206525 0.220116 0.221487 0.282141 0.246733 0.224224 0.221893 0.229220 0.255127 0.346769 0.228797 0.224524 0.227118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.294305 -0.118541 -0.111293 0.046190 0.048489 0.055117 0.005029 0.043133 0.041492 0.125058 -0.049011 -0.049888 0.218665 0.282983 -0.127473 0.445287 -0.116619 -0.076864 -0.026872 -0.018167 -0.189158 -0.112532 -0.001245 0.002201 -0.021674 0.00000 9.48071482e-01 -1.62365842e-01 -4.74039712e-01 2.99015505e+02 1.66859530e+01 2.50953244e+02 -1.64204709e+01 -6.41669792e+00 2.02684107e+02 -20.3549 -7.1147 -1.9995 -0.0004 0.0004 0.0005 7.3812 14.5304 19.1407 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 -15.2454 13.7753 18.8155 30.2247 38.2456 55.2257 56.7848 59.7980 60.9044 68.6160 77.0254 102.6862 129.3600 148.2011 185.1752 190.2779 205.0154 212.0243 216.8561 224.0203 229.3377 238.7536 256.2405 279.0746 299.4585 314.6791 325.5002 336.2216 369.0084 386.3118 398.8829 401.3477 448.9501 483.8695 507.9684 519.4314 524.1565 561.3557 589.5456 606.9439 615.1811 646.6651 702.4075 726.8474 740.6105 744.3942 747.8224 759.1702 764.9402 796.7913 815.9578 822.1411 835.1878 851.1817 858.4598 866.8736 871.3697 891.0701 900.7096 921.4852 924.1374 927.9771 950.1706 967.6237 974.3009 986.0871 990.5466 994.5275 1023.4452 1024.4711 1041.1614 1043.9680 1046.8327 1066.6414 1075.0069 1081.0292 1094.3304 1097.4713 1101.8993 1112.5303 1128.1479 1162.5802 1164.0762 1170.6782 1171.2270 1181.3551 1186.4463 1195.3775 1198.1669 1207.2006 1230.3157 1240.1918 1252.7513 1257.9763 1271.5363 1282.3874 1286.3965 1288.2313 1290.0444 1305.0217 1312.5099 1324.4911 1333.4263 1355.2492 1364.8614 1366.0793 1371.9376 1382.6813 1386.6224 1389.3099 1391.2533 1393.6719 1437.4625 1441.0992 1453.0139 1465.8536 1467.6895 1470.3704 1475.0045 1476.6367 1477.8673 1478.0513 1478.8781 1482.0908 1487.4043 1488.3989 1489.0275 1593.5678 1597.0812 1606.0519 1610.5479 2839.0441 2841.9324 2856.3649 2947.8226 2968.5545 2972.5887 2973.3730 2980.0218 2984.1813 2993.6258 3014.6420 3015.3989 3017.3688 3037.8140 3040.4720 3051.0253 3069.0157 3070.4063 3070.7705 3075.0599 3076.1340 3120.5084 3126.9523 3128.5957 3138.8130 3148.5321 3148.7360 3162.9949 3164.7479 3174.6369 3568.6285 3.9536 4.0207 4.6771 4.1254 4.1059 4.5084 2.8388 3.4823 2.8216 1.8834 1.8110 3.6266 3.9039 4.6085 3.5565 3.3293 1.9196 3.2944 1.6845 1.4444 1.7272 1.8881 2.9591 2.4454 3.4756 2.8493 1.7836 2.5047 4.6454 2.9193 3.5560 2.8522 3.4945 4.5828 3.1283 3.4807 3.8089 4.0689 4.8203 4.7493 6.2958 5.2072 1.7358 3.1300 1.9179 1.0977 1.0976 1.4450 2.0347 2.5786 2.7549 2.7012 3.0860 1.2599 1.5757 1.3308 1.2870 1.5977 1.5776 1.4676 2.8486 2.4762 1.3713 5.8523 1.4240 1.3330 5.4400 1.3407 3.0261 2.2572 2.7420 2.1421 2.6813 2.1473 2.0683 1.6132 2.1296 2.4370 2.1021 2.1596 2.0000 1.6108 1.5858 1.1244 1.0723 1.6056 1.2853 2.0629 1.8675 1.2844 2.3089 1.2498 1.3720 1.3820 1.3755 1.1171 1.1384 1.2977 1.2640 1.3430 1.4185 1.3786 1.2529 1.7224 1.4002 1.4091 1.3808 1.4393 6.7988 1.2299 1.2275 5.0774 2.3107 2.1537 1.0830 1.0706 1.0795 1.3303 1.0716 1.0562 1.0431 1.0487 2.2012 1.0944 1.1344 1.6617 1.1036 6.0938 7.2276 6.4490 6.2212 1.0718 1.0713 1.0707 1.0566 1.0841 1.0356 1.0358 1.0617 1.0625 1.0668 1.0952 1.0920 1.0874 1.0992 1.0990 1.0871 1.1000 1.1006 1.0999 1.0989 1.0989 1.0845 1.0874 1.0856 1.0921 1.0911 1.0960 1.1014 1.0940 1.0976 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5.8642 5.8502 5.8329 5.9764 5.9857 5.9625 6.1044 6.1131 6.1110 6.1226 6.1268 6.2217 6.2643 6.2606 6.3391 6.3726 6.4022 6.4924 6.4560 6.5173 7.9987 0.0741 0.0614 0.1797 0.1185 0.0521 0.5849 0.0072 0.1699 0.0222 0.1173 0.0700 2.8006 1.0714 1.5916 1.2965 0.6599 1.2682 1.1570 0.8673 0.4849 0.4298 1.6923 2.1982 56.4304 15.8061 1.8350 66.1551 20.1056 1.0973 4.7788 2.2295 0.9119 0.6832 0.9288 3.6253 9.3780 5.8099 3.9800 23.8421 6.6869 1.2634 14.3155 54.6663 8.8348 16.5172 7.6323 8.3336 92.4216 40.8226 11.7436 0.7482 14.7769 5.3478 0.9862 0.5312 1.4892 4.9662 1.3100 1.1943 3.2465 24.4598 53.1666 3.2834 65.3550 4.8126 0.9159 0.4649 0.1448 13.3405 6.4251 3.9284 25.6748 7.9607 35.3825 37.2317 7.5234 8.2431 28.2958 24.7299 3.5019 4.1373 21.5605 54.0351 12.3243 1.8402 7.1338 4.6997 28.6156 44.2834 2.3919 129.0030 1.8615 5.7356 3.6791 6.0131 0.4655 6.6585 26.2712 5.5492 3.6561 4.5842 9.6214 1.2268 34.5106 1.0569 6.8035 1.7043 2.8342 1.2210 17.8432 11.5402 10.1988 38.5226 22.6994 8.2443 0.0383 4.5329 56.8942 3.5417 7.3150 10.8434 12.7104 12.4939 6.8585 18.9632 17.4747 17.1920 0.4418 14.4290 21.3477 10.8783 40.4833 37.1515 211.1510 43.7141 37.0602 48.8676 45.2714 44.1468 23.0718 17.8564 22.0844 34.2315 21.3503 9.6754 18.5239 10.9389 46.3256 80.5556 97.7522 46.3665 53.1399 2.4854 1.2582 3.8516 23.7334 27.8220 31.9134 22.0286 15.5771 12.2321 7.1904 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.04 -0.03 0.06 -0.04 -0.02 0.02 0.00 0.00 -0.02 0.00 0.01 -0.05 0.03 -0.02 0.06 -0.08 -0.02 0.00 0.01 -0.01 -0.08 0.15 -0.06 0.12 -0.07 -0.02 0.00 0.03 0.04 -0.15 0.19 -0.06 0.17 -0.14 -0.01 0.00 0.04 -0.01 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.01 -0.03 -0.02 0.00 0.06 -0.02 0.03 0.02 -0.02 0.02 0.04 -0.02 0.01 0.06 0.04 -0.01 -0.01 0.05 -0.04 -0.08 0.07 -0.05 -0.03 0.08 -0.07 -0.11 0.09 -0.07 -0.08 0.03 -0.03 -0.02 0.00 -0.05 0.03 0.07 -0.11 0.00 0.00 -0.02 0.01 -0.03 0.09 -0.11 0.02 0.02 -0.12 -0.04 0.00 0.03 -0.04 0.01 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