Gaussian 09 GINC-KIMIK2021 CBGUSER 000235809 EM64L-G09RevD.01 17-Dec-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:21,22,11,12,13,14,7,8,9,10,15,16,17,18,5,6,19,20,3,4,1,2/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:52O1O1NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s3;s3;s4s15;s4s16;s1s3s5;s2s4s6;s11s12;s13s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2083.inp" -scrdir="/scratch/" chk=000235809.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 000235809 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 21 21 22 22 19 20 15 16 19 17 18 20 7 8 19 23 9 10 20 24 11 25 26 12 27 28 13 29 30 14 31 32 21 33 34 21 35 36 22 37 38 22 39 40 17 41 42 18 43 44 45 46 47 48 49 50 51 52 1.2238 1.2238 1.4856 1.4866 1.4025 1.4866 1.4856 1.4025 1.5411 1.5413 1.5283 1.1174 1.5411 1.5413 1.5283 1.1174 1.5342 1.1087 1.1081 1.5327 1.1062 1.1101 1.5342 1.1087 1.1081 1.5327 1.1062 1.1101 1.5351 1.1064 1.1068 1.535 1.1067 1.1066 1.5351 1.1064 1.1068 1.535 1.1067 1.1066 1.5393 1.1135 1.1197 1.5393 1.1146 1.1172 1.1146 1.1172 1.1135 1.1197 1.1057 1.1074 1.1057 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 17 17 18 7 7 7 8 8 19 9 9 9 10 10 20 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 21 21 33 8 8 8 21 21 35 9 9 9 22 22 37 10 10 10 22 22 39 3 3 3 17 17 41 3 3 3 18 18 43 4 4 4 15 15 45 4 4 4 16 16 47 1 1 3 2 2 4 11 11 11 12 12 49 13 13 13 14 14 51 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 19 19 18 20 20 8 19 23 19 23 23 10 20 24 20 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 21 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 22 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 3 5 5 4 6 6 12 49 50 49 50 50 14 51 52 51 52 52 116.1814 119.2346 123.7765 116.1813 123.7766 119.2349 110.6627 109.7531 109.2881 109.1114 108.1697 109.8332 110.6627 109.7536 109.2881 109.1114 108.1697 109.8328 110.7983 109.5772 110.2352 109.7755 110.1029 106.248 110.9703 109.986 109.4539 110.4965 110.4446 105.3394 110.7983 109.5772 110.2351 109.7756 110.1028 106.2481 110.9703 109.986 109.4539 110.4965 110.4446 105.3393 111.2338 109.704 110.0119 109.9 109.7829 106.0776 111.3614 110.0262 109.6079 109.8516 109.8722 105.9791 111.2338 109.704 110.0119 109.8999 109.7829 106.0777 111.3614 110.0262 109.608 109.8516 109.8723 105.9791 111.1995 108.823 109.1954 110.8089 110.0127 106.6801 111.2127 109.7451 108.9983 109.8354 109.4726 107.4958 111.2131 109.7449 108.9982 109.8355 109.4724 107.4957 111.1988 108.8233 109.1955 110.809 110.0129 106.6801 118.3779 123.6276 117.9721 118.3779 123.6277 117.972 111.2331 109.9892 109.7101 110.0177 109.6457 106.1149 111.2331 109.9892 109.7102 110.0176 109.6457 106.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 18 18 18 20 20 20 17 17 17 20 20 20 17 17 18 18 8 8 8 19 19 19 23 23 23 7 7 7 19 19 19 23 23 23 7 7 8 8 23 23 10 10 10 20 20 20 24 24 24 9 9 9 20 20 20 24 24 24 9 9 10 10 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 41 42 17 41 42 18 43 44 18 43 44 1 5 1 5 15 45 46 15 45 46 16 47 48 16 47 48 2 6 2 6 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 3 1 3 1 3 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 4 2 4 2 4 21 33 34 21 33 34 21 33 34 21 35 36 21 35 36 21 35 36 22 37 38 22 37 38 22 37 38 22 39 40 22 39 40 22 39 40 12 49 50 12 49 50 12 49 50 11 49 50 11 49 50 11 49 50 14 51 52 14 51 52 14 51 52 13 51 52 13 51 52 13 51 52 4 45 46 4 45 46 4 45 46 4 47 48 4 47 48 4 47 48 42.26 -80.0691 163.8415 -127.8402 109.8307 -6.2587 11.9675 -109.7703 132.7523 -178.431 59.8312 -57.6462 -4.7068 176.9493 -174.0097 7.6463 11.9651 -109.7731 132.7499 -178.4308 59.831 -57.646 42.2623 -80.0666 163.8438 -127.8402 109.8309 -6.2588 -174.011 7.6445 -4.7056 176.95 56.5624 -64.7167 178.694 177.0411 55.762 -60.8274 -62.4546 176.2663 59.677 -56.3491 -178.9246 65.7986 -177.2095 60.215 -55.0618 63.3421 -59.2334 -174.5103 -103.5094 74.7407 17.9052 -163.8447 136.3172 -45.4327 56.5624 -64.7168 178.6938 177.0413 55.7621 -60.8273 -62.4546 176.2662 59.6768 -56.3491 -178.9246 65.7986 -177.21 60.2145 -55.0623 63.3421 -59.2334 -174.5102 -103.5122 74.7383 17.9026 -163.8469 136.3143 -45.4351 -56.2148 -178.0202 65.6525 64.9472 -56.8581 -173.1855 -178.4236 59.771 -56.5563 55.739 -66.3111 177.5285 178.0182 55.9681 -60.1923 -65.83 172.1199 55.9595 -56.2148 -178.0201 65.6525 64.9473 -56.8579 -173.1854 -178.4234 59.7713 -56.5561 55.7391 -66.311 177.5286 178.0182 55.9682 -60.1922 -65.83 172.1199 55.9596 55.4541 177.6026 -66.0346 177.1454 -60.7061 55.6567 -66.5462 55.6023 171.9651 -55.2142 -177.3462 66.312 66.9368 -55.1951 -171.5369 -176.8503 61.0178 -55.324 55.454 177.6025 -66.0347 177.1453 -60.7063 55.6566 -66.5463 55.6021 171.965 -55.2142 -177.3461 66.3121 66.9368 -55.1951 -171.5368 -176.8503 61.0178 -55.324 -55.2174 66.4679 -175.7229 65.9552 -172.3594 -54.5503 -176.321 -54.6356 63.1735 -55.2197 65.9529 -176.3231 66.4655 -172.3619 -54.6379 -175.7252 -54.5525 63.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15117 LenP2D= 46530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.59D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00298 0.00393 0.00459 0.00471 0.00493 0.00494 0.00552 0.00581 0.00583 0.00630 0.00776 0.00947 0.01637 0.01818 0.01822 0.01915 0.01922 0.02738 0.02806 0.03267 0.03614 0.03655 0.03740 0.03824 0.03879 0.03894 0.03958 0.04024 0.04105 0.04141 0.04417 0.04744 0.04752 0.04778 0.04817 0.04821 0.04866 0.05140 0.05200 0.05286 0.05467 0.05474 0.05479 0.05531 0.05559 0.05576 0.05833 0.05929 0.05987 0.06172 0.06462 0.06575 0.07940 0.08006 0.08035 0.08040 0.08067 0.08079 0.08081 0.08082 0.08116 0.08153 0.08158 0.08365 0.08433 0.08492 0.08514 0.08870 0.09030 0.09192 0.09327 0.09452 0.10816 0.12022 0.12026 0.12062 0.12074 0.12657 0.13930 0.13995 0.15867 0.15881 0.16625 0.17224 0.19477 0.20838 0.21006 0.21164 0.22135 0.23365 0.24977 0.24993 0.25021 0.26755 0.26894 0.27195 0.27199 0.27242 0.27390 0.27827 0.27846 0.28104 0.28549 0.28731 0.28740 0.28895 0.29109 0.29180 0.29580 0.29753 0.31054 0.31573 0.31595 0.31669 0.31831 0.31849 0.31911 0.32100 0.32115 0.32219 0.32236 0.32591 0.32644 0.32696 0.32739 0.32801 0.32836 0.32872 0.32884 0.32908 0.32929 0.32946 0.32951 0.32951 0.32959 0.32961 0.32982 0.32984 0.33007 0.33027 0.33065 0.33068 0.33194 0.34526 0.38520 0.45211 0.50417 0.74262 0.93703 RFO step: Lambda=-3.27146679D-07. 1 2 3 0.00108890 0.00000130 0.00000000 0.00000039 0.00000012 0.00000012 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 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.40789 2.40789 2.79598 2.81218 2.63833 2.81218 2.79598 2.63833 2.95115 2.92906 2.90041 2.09475 2.95116 2.92907 2.90041 2.09474 2.92098 2.09435 2.09480 2.92265 2.09229 2.08997 2.92098 2.09435 2.09481 2.92265 2.09229 2.08997 2.92324 2.09269 2.09801 2.92392 2.09863 2.09225 2.92324 2.09269 2.09801 2.92392 2.09863 2.09225 2.90675 2.09458 2.08405 2.90674 2.09462 2.09069 2.09462 2.09069 2.09458 2.08405 2.09237 2.09665 2.09237 2.09665 2.03677 2.07403 2.17190 2.03677 2.17191 2.07402 1.92452 1.89695 1.88546 1.93970 1.88931 1.92726 1.92454 1.89696 1.88542 1.93971 1.88932 1.92724 1.94539 1.88583 1.92803 1.91456 1.92302 1.86487 1.94250 1.91505 1.89153 1.92514 1.92899 1.85847 1.94542 1.88583 1.92801 1.91455 1.92302 1.86487 1.94249 1.91505 1.89153 1.92515 1.92900 1.85847 1.94095 1.91447 1.91038 1.92571 1.90677 1.86390 1.94915 1.91215 1.91268 1.90411 1.92226 1.86137 1.94094 1.91448 1.91038 1.92571 1.90677 1.86390 1.94916 1.91216 1.91268 1.90411 1.92226 1.86137 1.94149 1.92593 1.86652 1.92210 1.93004 1.87596 1.92276 1.92684 1.93128 1.90468 1.89433 1.88309 1.92277 1.92681 1.93129 1.90468 1.89433 1.88309 1.94147 1.92595 1.86651 1.92210 1.93003 1.87598 2.11195 2.11863 2.05161 2.11187 2.11858 2.05155 1.93833 1.92377 1.90421 1.92485 1.90470 1.86636 1.93834 1.92377 1.90421 1.92485 1.90470 1.86636 0.76970 -1.36906 2.87884 -2.33990 1.80453 -0.23076 0.18160 -1.92329 2.27644 -2.99398 1.18432 -0.89914 0.00408 -3.09013 -3.10285 0.08612 0.18153 -1.92335 2.27638 -2.99375 1.18456 -0.89889 0.76977 -1.36898 2.87888 -2.34011 1.80432 -0.23100 -3.10528 0.08783 0.00196 -3.08811 0.97531 -1.12952 3.11943 3.10551 1.00067 -1.03356 -1.08618 3.09217 1.05793 -0.96971 -3.10547 1.15498 -3.07446 1.07297 -0.94977 1.08941 -1.04635 -3.06908 -1.51181 1.58221 0.60912 -2.58004 2.70609 -0.48307 0.97528 -1.12957 3.11939 3.10551 1.00066 -1.03357 -1.08622 3.09212 1.05789 -0.96968 -3.10544 1.15501 -3.07446 1.07297 -0.94976 1.08942 -1.04634 -3.06907 -1.51023 1.57963 0.61074 -2.58258 2.70772 -0.48560 -0.97622 -3.11126 1.13225 1.11168 -1.02336 -3.06304 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-0.00002 -0.00002 0.00012 0.00017 0.00016 0.00016 0.00021 0.00020 0.00003 0.00012 0.00012 -0.00004 0.00004 0.00004 -0.00016 -0.00008 -0.00008 -0.00066 0.00097 -0.00053 0.00110 -0.00056 0.00107 0.00011 0.00008 0.00005 0.00019 0.00016 0.00013 0.00006 0.00003 -0.00001 0.00005 0.00009 0.00008 0.00002 0.00006 0.00004 0.00000 0.00004 0.00002 0.00008 0.00006 0.00004 0.00014 0.00012 0.00010 0.00001 -0.00001 -0.00003 0.00006 0.00011 0.00009 0.00002 0.00007 0.00005 0.00000 0.00005 0.00003 0.00000 -0.00006 0.00000 0.00009 0.00003 0.00009 0.00006 0.00000 0.00006 -0.00014 -0.00009 -0.00012 -0.00019 -0.00015 -0.00017 -0.00019 -0.00014 -0.00017 -0.00001 -0.00006 0.00000 0.00006 0.00001 0.00007 0.00003 -0.00002 0.00004 -0.00011 -0.00006 -0.00009 -0.00018 -0.00014 -0.00016 -0.00018 -0.00013 -0.00016 -0.00053 -0.00047 -0.00040 -0.00057 -0.00050 -0.00044 -0.00046 -0.00040 -0.00033 -0.00044 -0.00049 -0.00041 -0.00040 -0.00045 -0.00037 -0.00033 -0.00038 -0.00030 2.40790 2.40790 2.79606 2.81214 2.63820 2.81214 2.79606 2.63820 2.95117 2.92905 2.90038 2.09475 2.95118 2.92904 2.90038 2.09475 2.92107 2.09435 2.09479 2.92267 2.09227 2.08995 2.92107 2.09435 2.09479 2.92267 2.09227 2.08994 2.92323 2.09268 2.09800 2.92393 2.09862 2.09223 2.92323 2.09268 2.09800 2.92393 2.09863 2.09223 2.90674 2.09459 2.08407 2.90674 2.09465 2.09067 2.09465 2.09067 2.09459 2.08407 2.09235 2.09662 2.09235 2.09662 2.03680 2.07402 2.17187 2.03680 2.17187 2.07402 1.92458 1.89694 1.88531 1.93984 1.88917 1.92734 1.92458 1.89692 1.88531 1.93986 1.88917 1.92734 1.94545 1.88592 1.92805 1.91445 1.92301 1.86481 1.94245 1.91508 1.89156 1.92510 1.92907 1.85844 1.94545 1.88591 1.92805 1.91445 1.92302 1.86481 1.94244 1.91508 1.89156 1.92509 1.92908 1.85844 1.94091 1.91456 1.91037 1.92571 1.90674 1.86390 1.94918 1.91211 1.91272 1.90409 1.92224 1.86139 1.94091 1.91456 1.91037 1.92571 1.90675 1.86389 1.94918 1.91210 1.91273 1.90409 1.92224 1.86139 1.94139 1.92599 1.86653 1.92204 1.93003 1.87608 1.92270 1.92689 1.93124 1.90470 1.89429 1.88315 1.92270 1.92689 1.93125 1.90470 1.89429 1.88315 1.94140 1.92598 1.86653 1.92204 1.93002 1.87608 2.11167 2.11862 2.05179 2.11167 2.11862 2.05179 1.93833 1.92376 1.90424 1.92482 1.90468 1.86640 1.93833 1.92376 1.90424 1.92482 1.90468 1.86640 0.76911 -1.36954 2.87817 -2.34012 1.80442 -0.23105 0.18260 -1.92230 2.27733 -2.99337 1.18491 -0.89865 0.00227 -3.08944 -3.10426 0.08721 0.18262 -1.92229 2.27734 -2.99336 1.18492 -0.89863 0.76909 -1.36956 2.87816 -2.34013 1.80440 -0.23106 -3.10422 0.08726 0.00231 -3.08940 0.97520 -1.12959 3.11936 3.10561 1.00081 -1.03343 -1.08607 3.09231 1.05808 -0.96964 -3.10533 1.15513 -3.07451 1.07299 -0.94974 1.08926 -1.04642 -3.06915 -1.51083 1.58067 0.61027 -2.58142 2.70721 -0.48448 0.97521 -1.12958 3.11937 3.10562 1.00083 -1.03341 -1.08606 3.09233 1.05809 -0.96965 -3.10532 1.15513 -3.07450 1.07301 -0.94972 1.08926 -1.04642 -3.06915 -1.51089 1.58061 0.61021 -2.58148 2.70716 -0.48453 -0.97611 -3.11118 1.13230 1.11187 -1.02321 -3.06291 -3.12314 1.02497 -1.01473 0.97449 -1.13711 3.10945 3.10438 0.99278 -1.04385 -1.12833 3.04326 1.00663 -0.97610 -3.11117 1.13231 1.11187 -1.02319 -3.06290 -3.12313 1.02498 -1.01472 0.97448 -1.13711 3.10945 3.10437 0.99278 -1.04385 -1.12834 3.04325 1.00663 0.96302 3.10156 -1.13716 3.09163 -1.05302 0.99145 -1.14752 0.99102 3.03549 -0.96386 -3.10179 1.13605 1.15239 -0.98553 -3.03088 -3.09336 1.05191 -0.99344 0.96301 3.10154 -1.13718 3.09161 -1.05304 0.99143 -1.14754 0.99100 3.03546 -0.96386 -3.10178 1.13607 1.15239 -0.98553 -3.03087 -3.09336 1.05191 -0.99343 -0.96076 1.15743 -3.07768 1.18016 -2.98484 -0.93676 -3.03209 -0.91390 1.13417 -0.96075 1.18018 -3.03208 1.15744 -2.98482 -0.91389 -3.07767 -0.93674 1.13419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.005338 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.398922e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 21 21 22 22 19 20 15 16 19 17 18 20 7 8 19 23 9 10 20 24 11 25 26 12 27 28 13 29 30 14 31 32 21 33 34 21 35 36 22 37 38 22 39 40 17 41 42 18 43 44 45 46 47 48 49 50 51 52 1.2742 1.2742 1.4796 1.4881 1.3961 1.4881 1.4796 1.3961 1.5617 1.55 1.5348 1.1085 1.5617 1.55 1.5348 1.1085 1.5457 1.1083 1.1085 1.5466 1.1072 1.106 1.5457 1.1083 1.1085 1.5466 1.1072 1.106 1.5469 1.1074 1.1102 1.5473 1.1105 1.1072 1.5469 1.1074 1.1102 1.5473 1.1105 1.1072 1.5382 1.1084 1.1028 1.5382 1.1084 1.1063 1.1084 1.1063 1.1084 1.1028 1.1072 1.1095 1.1072 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 17 17 18 7 7 7 8 8 19 9 9 9 10 10 20 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 21 21 33 8 8 8 21 21 35 9 9 9 22 22 37 10 10 10 22 22 39 3 3 3 17 17 41 3 3 3 18 18 43 4 4 4 15 15 45 4 4 4 16 16 47 1 1 3 2 2 4 11 11 11 12 12 49 13 13 13 14 14 51 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 19 19 18 20 20 8 19 23 19 23 23 10 20 24 20 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 21 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 22 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 3 5 5 4 6 6 12 49 50 49 50 50 14 51 52 51 52 52 116.6986 118.833 124.4406 116.6983 124.4415 118.8328 110.2668 108.687 108.0287 111.1367 108.2496 110.4237 110.2679 108.6878 108.0265 111.1373 108.2503 110.4227 111.4629 108.0498 110.4679 109.6962 110.1811 106.8489 111.2972 109.7244 108.3765 110.3024 110.5231 106.4827 111.4642 108.0501 110.4668 109.6958 110.181 106.8489 111.2966 109.7244 108.3768 110.3028 110.5234 106.4822 111.2081 109.6909 109.457 110.3353 109.2496 106.7939 111.6781 109.5584 109.5887 109.0975 110.1374 106.6487 111.2076 109.6917 109.4567 110.3353 109.2497 106.7937 111.6785 109.5584 109.5883 109.0977 110.1374 106.6485 111.2392 110.3478 106.944 110.1282 110.5832 107.4846 110.1661 110.3997 110.6543 109.1303 108.537 107.8929 110.1667 110.3984 110.655 109.1301 108.5371 107.893 111.2382 110.3486 106.9433 110.1282 110.5827 107.4859 121.0056 121.3885 117.5486 121.0012 121.3857 117.5454 111.0583 110.2241 109.1032 110.2861 109.1311 106.9345 111.0588 110.2241 109.1034 110.2857 109.1311 106.9343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 16 16 16 19 19 19 15 15 15 19 19 19 15 15 16 16 18 18 18 20 20 20 17 17 17 20 20 20 17 17 18 18 8 8 8 19 19 19 23 23 23 7 7 7 19 19 19 23 23 23 7 7 8 8 23 23 10 10 10 20 20 20 24 24 24 9 9 9 20 20 20 24 24 24 9 9 10 10 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 17 41 42 17 41 42 18 43 44 18 43 44 1 5 1 5 15 45 46 15 45 46 16 47 48 16 47 48 2 6 2 6 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 3 1 3 1 3 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 4 2 4 2 4 21 33 34 21 33 34 21 33 34 21 35 36 21 35 36 21 35 36 22 37 38 22 37 38 22 37 38 22 39 40 22 39 40 22 39 40 12 49 50 12 49 50 12 49 50 11 49 50 11 49 50 11 49 50 14 51 52 14 51 52 14 51 52 13 51 52 13 51 52 13 51 52 4 45 46 4 45 46 4 45 46 4 47 48 4 47 48 4 47 44.1003 -78.4411 164.9451 -134.0665 103.3921 -13.2217 10.405 -110.1962 130.4303 -171.5423 67.8564 -51.517 0.2339 -177.0516 -177.7802 4.9343 10.4008 -110.1996 130.4272 -171.5291 67.8705 -51.5027 44.1047 -78.4367 164.9479 -134.0785 103.3801 -13.2353 -177.9194 5.0323 0.1124 -176.9359 55.8814 -64.7169 178.73 177.9326 57.3343 -59.2188 -62.2337 177.1681 60.6149 -55.5605 -177.9305 66.1752 -176.1534 61.4766 -54.4177 62.4187 -59.9513 -175.8456 -86.6206 90.6539 34.9001 -147.8254 155.0475 -27.678 55.8793 -64.7194 178.7279 177.9324 57.3337 -59.219 -62.2359 177.1654 60.6127 -55.5585 -177.9287 66.1774 -176.1534 61.4764 -54.4175 62.419 -59.9511 -175.845 -86.5299 90.5064 34.993 -147.9707 155.141 -27.8227 -55.9334 -178.2622 64.8729 63.6944 -58.6344 -175.4993 -178.9459 58.7252 -58.1397 55.8308 -65.1571 178.1538 177.8666 56.8787 -59.8104 -64.6486 174.3635 57.6744 -55.9313 -178.2604 64.8746 63.6975 -58.6317 -175.4966 -178.9433 58.7276 -58.1374 55.8305 -65.1579 178.1534 177.8662 56.8777 -59.8109 -64.6491 174.3624 57.6738 55.177 177.7095 -65.1546 177.1324 -60.3352 56.8007 -65.7511 56.7814 173.9172 -55.2175 -177.7141 65.0977 66.0381 -56.4585 -173.6467 -177.2253 60.2781 -56.9101 55.1765 177.7088 -65.1555 177.1326 -60.3351 56.8006 -65.7511 56.7812 173.9169 -55.2186 -177.7152 65.097 66.0375 -56.4592 -173.6469 -177.2261 60.2773 -56.9104 -55.0172 66.3424 -176.3154 67.6508 -170.9897 -53.6474 -173.6996 -52.3401 65.0022 -55.0214 67.6471 -173.702 66.3396 -170.9919 -52.341 -176.3182 -53.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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-0.09384 -0.56412 0.17816 0.32854 -0.35498 0.28794 0.06901 0.66263 0.07228 0.49093 0.72451 0.53160 -0.00613 0.13481 -1.33776 -1.03979 -0.80599 0.45822 -0.72408 -0.58488 -0.24255 0.50649 -0.61746 0.16871 -0.55505 -0.10231 -0.26832 0.50837 -0.19050 -0.46963 -0.37517 -0.50192 0.16898 -0.07390 -0.27918 0.69914 0.57859 0.33815 -0.12527 -0.09098 -0.46786 0.05662 0.10844 0.40268 1.18232 1.07915 -0.70047 -1.12813 0.71174 -0.32150 -0.47978 0.22595 0.24833 1.10454 1.31623 0.77484 0.31583 -0.07184 0.43269 -0.04798 0.13747 -0.04170 0.01564 0.46986 0.13824 0.27721 0.06861 0.32212 0.30854 0.10683 -0.33461 0.21143 0.36730 -0.19662 0.18806 0.22917 -0.21811 -0.04299 0.04463 0.01566 0.05893 0.05789 0.00008 -0.02065 -0.01445 0.00178 0.03518 0.03545 0.01115 -0.06320 0.06289 -0.02658 0.02448 0.02926 0.03438 0.01977 -0.01959 0.01812 0.01686 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 1 0.0000 0.0000 -0.0557 0.0557 -131.3908 -149.0848 -131.2301 20.0404 0.0036 -0.0041 5.8444 -11.8495 6.0051 20.0404 0.0036 -0.0041 0.0081 0.0150 2.4506 -0.0005 0.0047 -6.4967 0.0063 0.0015 -3.5054 8.1457 -13377.4169 -1341.6731 -877.0716 -16.1900 0.2986 41.2250 -0.0584 0.2952 -0.0216 -2619.6289 -2417.4594 -342.0428 -0.0387 0.1308 -33.2401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:21,22,11,12,13,14,7,8,9,10,15,16,17,18,5,6,19,20,3,4,1,2/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:52O1O1NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s3;s3;s4s15;s4s16;s1s3s5;s2s4s6;s11s12;s13s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7913734 0.0928960 0.0908306 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= 264 264 264 264 264 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 14991 LenP2D= 46093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.72D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 262 262 262 262 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.068189944385 -961.975532281099 0.092657663286 -962.436254496903 -0.460722215804 -962.408323142465 0.027931354438 -962.546236738563 -0.137913596099 -962.602543685829 -0.056306947266 -962.603913686298 -0.001370000469 -962.604094668626 -0.000180982328 -962.604098453033 -0.000003784407 -962.604627767090 -0.000529314057 -962.604628908069 -0.000001140979 -962.604628352593 0.000000555476 -962.604629744080 -0.000001391487 -962.604629756783 -0.000000012703 -962.604629757590 -0.000000000807 -962.604629757579 0.000000000010 -962.604629757598 -0.000000000019 -962.604629758 17 9.581583144361e+02 -5.969564907098e+03 2.184280646528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28502494e-06 -1.73837035e-06 -2.18972668e-02 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 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 0.015996946 -0.068451820 0.001682024 -0.015996851 0.068451876 0.001708670 -0.006444909 0.005092304 -0.003040428 0.006444161 -0.005091225 -0.003040271 -0.004463210 -0.004042281 -0.005288414 0.004460258 0.004044063 -0.005287364 -0.000866112 0.004912103 0.006265487 0.000012510 -0.005332315 -0.002196672 0.000868388 -0.004915164 0.006262868 -0.000010769 0.005332426 -0.002194586 0.003904251 0.005049588 0.005419757 0.004534774 -0.003255733 -0.005250718 -0.003904478 -0.005050751 0.005417207 -0.004536331 0.003257658 -0.005248247 0.002590290 -0.005479417 0.004030392 0.006150381 0.002472809 -0.000731195 -0.006151204 -0.002473196 -0.000732909 -0.002588908 0.005477474 0.004031709 -0.020770474 0.052840539 0.001733815 0.020770471 -0.052841004 0.001712119 0.006418228 0.002832578 -0.001746962 -0.006418215 -0.002832242 -0.001748070 0.001548040 -0.001445015 0.004123801 -0.001547490 0.001442941 0.004124233 0.000117982 -0.001107735 -0.001552380 0.003027706 -0.000193347 0.000855094 -0.000817033 0.000313946 -0.000107236 -0.001181298 0.002858675 -0.000078286 -0.000118520 0.001108915 -0.001551254 -0.003029097 0.000193587 0.000855300 0.000816748 -0.000314221 -0.000106820 0.001181242 -0.002857836 -0.000079540 0.000374296 0.000530925 0.000944128 -0.001478676 0.000459539 -0.001971544 -0.001186524 0.002307230 -0.000455018 0.000488404 -0.000480060 -0.000373739 -0.000374269 -0.000531566 0.000944245 0.001478648 -0.000459424 -0.001971869 0.001186387 -0.002307052 -0.000456334 -0.000488533 0.000480407 -0.000373413 -0.002428336 -0.000877148 -0.003005928 0.000450507 0.011690669 -0.000292402 -0.001579601 0.001075624 0.003345945 -0.008292244 -0.000889747 -0.003088061 0.001580551 -0.001076786 0.003346040 0.008293719 0.000890968 -0.003089564 0.002427692 0.000878199 -0.003005654 -0.000450594 -0.011689931 -0.000297208 0.000989002 0.001082563 -0.000425246 -0.000696146 -0.001334028 0.001204557 -0.000988645 -0.001082106 -0.000425275 0.000696888 0.001333543 0.001205215 0.068451876 0.010742358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.619330580974 -962.619354880805 -0.000024299832 -962.619354380953 0.000000499852 -962.619355011558 -0.000000630605 -962.619355030252 -0.000000018694 -962.619355033922 -0.000000003670 -962.619355034107 -0.000000000185 -962.619355034127 -0.000000000020 -962.619355034163 -0.000000000036 -962.619355034 9 9.576406317859e+02 -5.934571126054e+03 2.167044521082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725196 -18.725194 -14.034135 -14.034132 -9.990983 -9.990983 -9.951024 -9.951012 -9.942619 -9.942607 -9.909502 -9.909492 -9.897739 -9.897726 -9.892867 -9.892856 -9.888466 -9.888462 -9.888281 -9.888281 -9.885534 -9.885533 -0.941948 -0.938218 -0.874306 -0.836803 -0.754808 -0.754132 -0.721323 -0.695420 -0.678659 -0.666968 -0.666842 -0.663770 -0.617044 -0.587699 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0.286054 0.296487 0.297319 0.301641 0.311499 0.313267 0.317991 0.320269 0.321710 0.332491 0.335304 0.343164 0.348156 0.351537 0.368142 0.369609 0.372859 0.374204 0.379743 0.389110 0.393981 0.405306 0.416109 0.419226 0.429657 0.434519 0.441491 0.448942 0.451274 0.463163 0.468661 0.470172 0.473053 0.477125 0.486701 0.494688 0.501076 0.503394 0.516474 0.516731 0.525230 0.529288 0.531676 0.551862 0.566078 0.581243 0.629631 0.658582 0.669159 0.693253 0.697444 0.706582 0.708365 0.722575 0.737434 0.741270 0.747960 0.777374 0.787413 0.801348 0.836687 0.838191 0.850554 0.859429 0.890475 0.895509 0.908357 0.912588 0.931289 0.941427 0.944604 0.946610 0.950228 0.963681 0.967832 0.987076 0.991119 1.014785 1.016796 1.019587 1.044532 1.045398 1.074317 1.093163 1.097214 1.102931 1.112919 1.115617 1.120670 1.121132 1.128378 1.153868 1.163067 1.167877 1.168284 1.177043 1.182038 1.196329 1.204770 1.216486 1.216609 1.226213 1.228187 1.274570 1.296658 1.300982 1.315593 1.384022 1.387315 1.444682 1.456750 1.462147 1.495092 1.523534 1.634536 1.732773 1.733501 22.420646 22.429303 22.497620 22.544229 22.544581 22.561213 22.602233 22.605248 22.609028 22.628976 22.629912 22.634348 22.672597 22.672955 22.683513 22.684486 22.695882 22.698370 31.519235 31.526724 41.581904 41.582295 29.117584 29.117584 22.046201 22.046232 15.956748 15.956753 15.957600 15.958483 15.956546 15.957824 15.956894 15.956893 15.957778 15.957785 15.958314 15.958314 15.958850 15.958856 15.958017 15.958047 15.957520 15.957519 2.318844 2.426859 2.018547 2.184037 1.332682 1.321250 1.477274 1.571537 1.482545 1.405269 1.401529 1.568704 1.487693 1.699976 1.513964 1.376872 1.355490 1.512727 1.334012 1.163486 1.152791 1.002921 1.359258 1.381253 1.287517 1.356225 1.052593 1.067152 1.147802 1.030328 1.094474 0.993634 1.074705 1.134634 1.636020 1.324601 1.192231 1.537690 1.284280 1.313093 1.659396 1.312055 1.247690 1.175348 1.384368 1.739879 1.495219 1.422634 1.286908 1.201919 1.245298 1.309848 1.156664 1.161042 1.377628 1.359980 1.366915 1.366994 2.020122 1.954095 2.269983 2.363489 2.082619 2.120703 1.247034 1.762900 1.133982 1.248905 1.084550 1.082224 1.136706 1.062749 1.142828 1.137657 1.341293 1.183032 1.064617 1.300213 1.039019 1.238114 1.216607 1.149162 1.175854 1.258790 1.262485 1.344408 1.204551 1.652400 1.356852 1.469919 1.346171 1.377637 1.335145 1.397158 1.527536 1.290951 1.324733 1.378837 1.489674 1.316757 1.295770 1.311736 1.287952 1.275764 1.361593 1.357685 1.342779 1.290046 1.432853 1.099524 1.193585 1.683321 1.374171 1.488738 1.447738 1.434526 1.712272 1.742562 1.339360 1.953457 1.698446 1.428174 1.627233 1.538193 1.621055 1.620181 1.607646 1.629348 1.408912 1.511047 2.090261 1.887291 1.784944 1.528621 1.378089 1.737239 1.497593 1.511512 1.813250 1.930602 2.112605 2.511256 1.994751 2.176475 2.967762 2.345192 2.507745 2.295939 2.623663 2.089348 2.354973 2.622429 2.200075 2.302578 2.652090 2.268179 2.291409 2.623546 2.781877 2.446706 2.470554 1.590629 1.973997 2.016096 1.961857 1.944524 1.955492 2.130028 2.298392 2.238077 1.866488 1.719591 2.032235 2.319779 1.905264 2.021243 2.385368 2.272324 2.502446 2.774271 2.807330 2.910694 2.672063 2.773162 2.932026 2.824255 2.813670 2.987295 2.957729 2.786310 3.006600 3.018429 3.072849 3.066411 2.928681 3.047530 3.020032 2.800005 2.891362 2.925952 2.957895 2.951865 2.721377 2.807807 2.808543 2.639563 2.721450 2.629621 2.617406 2.845434 2.757187 2.658070 2.767170 2.728170 2.746108 2.735566 2.750310 2.769866 2.792837 2.763482 2.720636 2.757807 2.725932 3.264437 2.761561 2.677498 2.777163 2.785722 2.949901 2.892060 3.022687 3.004619 3.942018 3.667506 5.222490 5.184905 57.411837 57.413034 57.408126 57.412323 57.412452 57.409624 57.393279 57.411819 57.402438 57.406911 57.406508 57.384503 57.364262 57.364924 57.387219 57.388069 57.387378 57.388193 80.072094 80.072838 105.843000 105.843178 9.576406317859D+02 PT5208.400S 2017-12-17T00:40:54.000+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 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 1.13241 0.85929 0.96594 0.84305 1.26368 1.06634 1.09069 0.43858 0.20053 0.38668 1.13241 0.85929 0.96594 0.84305 1.26370 1.06633 1.09068 0.43858 0.20054 0.38666 1.15922 0.83101 0.81954 0.70623 0.98116 0.93835 1.14979 0.14681 0.06035 0.37074 1.15922 0.83101 0.81954 0.70623 0.98114 0.93838 1.14978 0.14679 0.06038 0.37074 1.17427 0.81403 0.72248 0.59580 0.87312 0.89154 0.87974 0.05779 0.04359 0.05786 1.17427 0.81403 0.72248 0.59580 0.87312 0.89154 0.87975 0.05778 0.04355 0.05790 1.17428 0.81418 0.72239 0.63572 0.88679 0.89833 0.87830 0.12048 0.16472 0.14087 1.17427 0.81419 0.72057 0.64172 0.87258 0.89085 0.90435 0.11064 0.12813 0.19327 1.17428 0.81418 0.72239 0.63572 0.88679 0.89831 0.87831 0.12048 0.16469 0.14089 1.17427 0.81419 0.72057 0.64172 0.87257 0.89084 0.90437 0.11062 0.12813 0.19330 1.17428 0.81424 0.72329 0.61837 0.87530 0.88579 0.90277 0.09258 0.15293 0.16031 1.17427 0.81424 0.72224 0.61779 0.88599 0.89465 0.88476 0.12428 0.14759 0.14558 1.17428 0.81424 0.72329 0.61837 0.87529 0.88580 0.90278 0.09257 0.15292 0.16033 1.17427 0.81424 0.72224 0.61779 0.88599 0.89465 0.88476 0.12429 0.14756 0.14560 1.17428 0.81421 0.72518 0.67813 0.80748 0.91680 0.91436 0.05146 0.17657 0.17333 1.17432 0.81422 0.73138 0.63708 0.91147 0.78301 0.93815 0.09080 0.06672 0.19619 1.17432 0.81422 0.73138 0.63707 0.91147 0.78302 0.93815 0.09079 0.06673 0.19619 1.17428 0.81421 0.72518 0.67813 0.80747 0.91684 0.91432 0.05146 0.17662 0.17328 1.17450 0.81393 0.78864 0.25084 0.85869 0.88120 0.76396 0.09299 0.05003 0.13805 1.17450 0.81393 0.78864 0.25084 0.85870 0.88118 0.76398 0.09298 0.05003 0.13806 1.17428 0.81428 0.72377 0.61437 0.88672 0.89492 0.88140 0.14333 0.14517 0.11316 1.17428 0.81428 0.72377 0.61437 0.88672 0.89490 0.88142 0.14333 0.14512 0.11322 0.51235 0.27403 0.51235 0.27403 0.51164 0.26792 0.51889 0.28837 0.51459 0.27485 0.50900 0.26265 0.51164 0.26792 0.51889 0.28837 0.51459 0.27485 0.50900 0.26265 0.51540 0.28114 0.51471 0.29053 0.51536 0.29139 0.51543 0.28076 0.51540 0.28114 0.51471 0.29052 0.51536 0.29139 0.51543 0.28076 0.51176 0.26554 0.49684 0.22815 0.51151 0.26305 0.51181 0.27287 0.51151 0.26305 0.51181 0.27288 0.51176 0.26554 0.49684 0.22815 0.51619 0.28273 0.51385 0.28883 0.51619 0.28273 0.51385 0.28883 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 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 -0.247173 -0.247172 -0.163221 -0.163222 -0.110226 -0.110225 -0.436057 -0.450576 -0.436051 -0.450575 -0.399864 -0.411389 -0.399866 -0.411389 -0.431801 -0.343333 -0.343326 -0.431801 0.187171 0.187170 -0.391407 -0.391407 0.213622 0.213620 0.220439 0.192738 0.210553 0.228354 0.220439 0.192734 0.210555 0.228353 0.203460 0.194764 0.193248 0.203811 0.203460 0.194764 0.193248 0.203812 0.222708 0.275015 0.225435 0.215320 0.225434 0.215316 0.222707 0.275016 0.201087 0.197320 0.201086 0.197320 0.00000 -9.99098 -9.95102 -9.95101 -9.94262 -9.94261 -9.90950 -9.90949 -9.89774 -9.89773 -9.89287 -9.89286 -9.88847 -9.88846 -9.88828 -9.88828 -9.88553 -9.88553 -0.94195 -0.93822 -0.87431 -0.83680 -0.75481 -0.75413 -0.72132 -0.69542 -0.67866 -0.66697 -0.66684 -0.66377 -0.61704 -0.58770 -0.55907 -0.54651 -0.54623 -0.54026 -0.52327 -0.49675 -0.49023 -0.47282 -0.46953 -0.45448 -0.44746 -0.43235 -0.41732 -0.41623 -0.39882 -0.39233 -0.39154 -0.38532 -0.38454 -0.38153 -0.37250 -0.36934 -0.36678 -0.35595 -0.34937 -0.34757 -0.33948 -0.33526 -0.33193 -0.33085 -0.32967 -0.32349 -0.30845 -0.30326 -0.29892 -0.29847 -0.29473 -0.29356 -0.27328 -0.27284 -0.26632 -0.26611 -0.25792 -0.25774 -0.20801 -0.20250 -0.19725 -0.19331 -0.02464 -0.02072 0.05120 0.06815 0.07321 0.08043 0.08673 0.09116 0.09613 0.09944 0.10433 0.10862 0.10904 0.11133 0.11694 0.11894 0.12059 0.12307 0.12688 0.13772 0.13940 0.14312 0.14509 0.14843 0.14892 0.15949 0.16243 0.16464 0.17149 0.17718 0.17745 0.18476 0.18565 0.18767 0.19276 0.19308 0.19882 0.20141 0.20176 0.20371 0.20717 0.21234 0.21332 0.21523 0.21819 0.22093 0.22408 0.22513 0.22831 0.24103 0.24633 0.24987 0.25653 0.26583 0.27628 0.27949 0.28356 0.28605 0.29649 0.29732 0.30164 0.31150 0.31327 0.31799 0.32027 0.32171 0.33249 0.33530 0.34316 0.34816 0.35154 0.36814 0.36961 0.37286 0.37420 0.37974 0.38911 0.39398 0.40531 0.41611 0.41923 0.42966 0.43452 0.44149 0.44894 0.45127 0.46316 0.46866 0.47017 0.47305 0.47712 0.48670 0.49469 0.50108 0.50339 0.51647 0.51673 0.52523 0.52929 0.53168 0.55186 0.56608 0.58124 0.62963 0.65858 0.66916 0.69325 0.69744 0.70658 0.70836 0.72257 0.73743 0.74127 0.74796 0.77737 0.78741 0.80135 0.83669 0.83819 0.85055 0.85943 0.89047 0.89551 0.90836 0.91259 0.93129 0.94143 0.94460 0.94661 0.95023 0.96368 0.96783 0.98708 0.99112 1.01479 1.01680 1.01959 1.04453 1.04540 1.07432 1.09316 1.09721 1.10293 1.11292 1.11562 1.12067 1.12113 1.12838 1.15387 1.16307 1.16788 1.16828 1.17704 1.18204 1.19633 1.20477 1.21649 1.21661 1.22621 1.22819 1.27457 1.29666 1.30098 1.31559 1.38402 1.38732 1.44468 1.45675 1.46215 1.49509 1.52353 1.63454 1.73277 1.73350 22.42065 22.42930 22.49762 22.54423 22.54458 22.56121 22.60223 22.60525 22.60903 22.62898 22.62991 22.63435 22.67260 22.67296 22.68351 22.68449 22.69588 22.69837 31.51923 31.52672 41.58190 41.58230 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 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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 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 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 1.13251 0.85920 0.96957 0.86426 1.27104 1.03379 1.07531 0.45513 0.22485 0.40229 1.13251 0.85920 0.96958 0.86424 1.27090 1.03388 1.07536 0.45514 0.22493 0.40225 1.15921 0.83104 0.82019 0.69494 0.97883 0.94313 1.15031 0.12252 0.06221 0.38091 1.15921 0.83104 0.82018 0.69503 0.97914 0.94314 1.15000 0.12281 0.06227 0.38056 1.17430 0.81404 0.72240 0.60557 0.87010 0.89134 0.87233 0.05208 0.07345 0.04796 1.17430 0.81404 0.72240 0.60560 0.87005 0.89131 0.87239 0.05216 0.07337 0.04804 1.17431 0.81419 0.72276 0.64102 0.87411 0.90683 0.86914 0.11300 0.18867 0.13585 1.17428 0.81421 0.72112 0.64471 0.87094 0.89847 0.89077 0.11400 0.15043 0.16834 1.17431 0.81419 0.72276 0.64104 0.87419 0.90680 0.86907 0.11311 0.18859 0.13578 1.17428 0.81421 0.72111 0.64474 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0.08464 0.51889 0.26042 0.51888 0.26050 0.51115 0.26337 0.51631 0.28799 0.51462 0.28328 0.50980 0.25656 0.51115 0.26335 0.51631 0.28799 0.51462 0.28330 0.50981 0.25657 0.51454 0.28232 0.51351 0.29768 0.51384 0.29795 0.51480 0.28252 0.51454 0.28231 0.51351 0.29767 0.51384 0.29796 0.51480 0.28253 0.51357 0.26024 0.50311 0.21323 0.51309 0.25102 0.51436 0.25573 0.51309 0.25099 0.51436 0.25576 0.51357 0.26022 0.50311 0.21325 0.51524 0.28482 0.51293 0.29163 0.51524 0.28482 0.51293 0.29163 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 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 -0.287963 -0.287991 -0.143299 -0.143379 -0.123574 -0.123649 -0.439872 -0.447273 -0.439845 -0.447195 -0.391361 -0.399671 -0.391389 -0.399682 -0.427859 -0.371959 -0.371933 -0.427846 0.188037 0.188165 -0.386653 -0.386648 0.220695 0.220623 0.225474 0.195702 0.202096 0.233639 0.225507 0.195693 0.202080 0.233622 0.203138 0.188808 0.188203 0.202680 0.203150 0.188820 0.188201 0.202670 0.226189 0.283659 0.235891 0.229910 0.235919 0.229881 0.226215 0.283634 0.199934 0.195433 0.199933 0.195437 0.00000 1.49931905e-04 7.73457080e-05 3.27042724e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 0.0002 0.0831 0.0831 -133.1714 -149.5148 -131.5312 22.1379 0.0035 0.0000 4.9010 -11.4423 6.5413 22.1379 0.0035 0.0000 0.0218 -0.0058 7.6785 0.0114 -0.0264 -6.1164 0.0005 -0.0012 -2.2903 8.8258 -13966.7511 -1239.3969 -890.2429 -24.2133 -0.2143 12.8546 0.0723 -0.2522 0.0774 -2725.6916 -2520.3277 -333.5961 -0.0009 -0.0711 -48.4309 0 -962.619355 3.694E-9 4.555E-5 3.6438035,-8.5071023,4.8632988,16.4589571,0.0026361,-0.0000087 C01 [X(C18H30N2O2)] 0.0001499 0.0000773 0.0327043 @ 0.000011003 -0.000008642 0.000144420 0.000039538 0.000043791 -0.000042826 0.000101010 -0.000043214 0.000074874 -0.000061750 0.000046286 -0.000016853 -0.000002054 -0.000087666 0.000051270 0.000041734 0.000101505 -0.000086702 -0.000047038 0.000007978 -0.000004460 -0.000005716 0.000002528 -0.000002018 0.000058685 0.000012306 0.000012041 0.000011531 -0.000015798 0.000005344 0.000036158 0.000041589 0.000030441 0.000006394 0.000013967 -0.000013553 -0.000035730 -0.000041766 0.000010674 -0.000008201 -0.000006522 -0.000019095 -0.000031422 -0.000052331 0.000040380 0.000027606 -0.000003536 0.000005987 -0.000011573 0.000005067 -0.000036591 0.000029851 0.000058031 0.000025035 -0.000135361 0.000145496 -0.000293566 -0.000017432 -0.000209445 0.000178933 0.000020599 0.000002288 0.000016037 -0.000022599 -0.000007026 0.000016482 0.000028085 0.000018862 0.000003256 -0.000027323 -0.000027226 -0.000011121 0.000010636 0.000025263 0.000009328 -0.000000953 0.000002537 -0.000001388 0.000016944 0.000004664 0.000004375 -0.000009453 0.000016262 -0.000018124 -0.000009183 -0.000023790 0.000007135 -0.000004689 -0.000000997 0.000001973 -0.000017806 -0.000008149 0.000002574 0.000008799 -0.000015637 -0.000014206 0.000002841 0.000019306 -0.000012965 -0.000000567 0.000004943 0.000003010 -0.000006679 0.000008567 0.000003277 0.000000429 0.000020710 0.000006096 0.000000310 -0.000016269 -0.000012036 -0.000000881 -0.000006072 0.000002705 0.000008845 -0.000007532 0.000005936 -0.000002383 -0.000021718 0.000005835 -0.000013655 0.000013944 0.000003833 -0.000001104 0.000003261 -0.000023340 -0.000015637 -0.000000387 -0.000017948 -0.000006093 -0.000005898 0.000003290 0.000013594 -0.000005982 -0.000015848 0.000009711 0.000010137 0.000002077 0.000007596 -0.000010448 0.000002164 0.000002456 -0.000003601 -0.000011041 -0.000012220 0.000008355 -0.000003274 -0.000010611 0.000023072 -0.000009593 0.000012881 -0.000008538 -0.000002641 0.000010878 -0.000022523 -0.000009598 276.2047999999998 AuxInfo=1/0/N:21,22,11,12,13,14,7,8,9,10,15,16,17,18,5,6,19,20,3,4,1,2/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:52O1O1NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s3;s3;s4s15;s4s16;s1s3s5;s2s4s6;s11s12;s13s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235809 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,11,12,13,14,7,8,9,10,15,16,17,18,5,6,19,20,3,4,1,2/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:52O1O1NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s3;s3;s4s15;s4s16;s1s3s5;s2s4s6;s11s12;s13s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2872.inp" -scrdir="/scratch/" chk=000235809-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235809 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000048 0.033243 0.011656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.2665955616 280 648 280 84 84 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 52 52 52 1.00e+00 60 F C18H30N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,11,12,13,14,7,8,9,10,15,16,17,18,5,6,19,20,3,4,1,2/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:52O1O1NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s3;s3;s4s15;s4s16;s1s3s5;s2s4s6;s11s12;s13s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7913733 0.0928960 0.0908306 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= 18528 NPrTT= 92358 LenC2= 14991 LenP2D= 46093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.72D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 262 262 262 262 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.080375146523 -961.885788857113 0.194586289410 -962.420690947994 -0.534902090881 -962.434407139045 -0.013716191051 -962.505871081962 -0.071463942917 -962.616981947408 -0.111110865446 -962.618455311431 -0.001473364023 -962.618720013383 -0.000264701951 -962.618765435050 -0.000045421667 -962.619291240123 -0.000525805073 -962.619292503051 -0.000001262928 -962.619292021036 0.000000482015 -962.619292924858 -0.000000903823 -962.619293025285 -0.000000100427 -962.619293025573 -0.000000000287 -962.619293026536 -0.000000000964 -962.619293026529 0.000000000007 -962.619293026540 -0.000000000011 -962.619293027 18 9.576408697994e+02 -5.934571330656e+03 2.167044572268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946540. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.34D+02 5.62D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.10D+01 1.20D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.19D-02 2.46D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.98D-05 4.46D-04. 70 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.58D-09 2.29D-06. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.86D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 698 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.715 1.819 187.612 -0.001 0.013 169.270 350.845 33.830 370.049 0.027 0.094 280.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5397.800S 2017-12-17T01:03:41.000+01:00 -18.72520 -18.72519 -14.03414 -14.03413 -9.99098 -9.99098 -9.95103 -9.95101 -9.94262 -9.94261 -9.90950 -9.90949 -9.89774 -9.89772 -9.89287 -9.89285 -9.88846 -9.88846 -9.88828 -9.88828 -9.88553 -9.88553 -0.94195 -0.93822 -0.87431 -0.83680 -0.75480 -0.75413 -0.72132 -0.69542 -0.67866 -0.66697 -0.66684 -0.66377 -0.61705 -0.58770 -0.55907 -0.54651 -0.54623 -0.54026 -0.52327 -0.49675 -0.49023 -0.47282 -0.46953 -0.45447 -0.44746 -0.43235 -0.41731 -0.41622 -0.39882 -0.39233 -0.39154 -0.38532 -0.38454 -0.38153 -0.37250 -0.36934 -0.36678 -0.35595 -0.34937 -0.34757 -0.33948 -0.33526 -0.33192 -0.33085 -0.32967 -0.32349 -0.30845 -0.30326 -0.29892 -0.29847 -0.29473 -0.29356 -0.27328 -0.27284 -0.26632 -0.26611 -0.25792 -0.25774 -0.20801 -0.20250 -0.19725 -0.19331 -0.02464 -0.02072 0.05120 0.06815 0.07321 0.08043 0.08673 0.09116 0.09614 0.09944 0.10433 0.10862 0.10904 0.11133 0.11694 0.11894 0.12060 0.12307 0.12688 0.13772 0.13941 0.14312 0.14509 0.14843 0.14892 0.15949 0.16243 0.16464 0.17149 0.17719 0.17745 0.18476 0.18565 0.18767 0.19276 0.19308 0.19882 0.20141 0.20176 0.20371 0.20717 0.21234 0.21332 0.21523 0.21819 0.22093 0.22408 0.22513 0.22831 0.24104 0.24633 0.24988 0.25654 0.26584 0.27628 0.27949 0.28356 0.28605 0.29649 0.29732 0.30164 0.31150 0.31327 0.31799 0.32027 0.32171 0.33249 0.33531 0.34316 0.34816 0.35154 0.36814 0.36961 0.37286 0.37421 0.37975 0.38911 0.39400 0.40531 0.41612 0.41923 0.42966 0.43452 0.44149 0.44894 0.45128 0.46316 0.46866 0.47017 0.47306 0.47713 0.48670 0.49469 0.50108 0.50339 0.51648 0.51673 0.52522 0.52929 0.53167 0.55187 0.56608 0.58124 0.62963 0.65858 0.66918 0.69329 0.69745 0.70659 0.70836 0.72258 0.73743 0.74127 0.74796 0.77737 0.78742 0.80136 0.83670 0.83819 0.85056 0.85943 0.89048 0.89551 0.90836 0.91259 0.93129 0.94143 0.94460 0.94661 0.95024 0.96368 0.96783 0.98708 0.99112 1.01479 1.01679 1.01959 1.04454 1.04540 1.07432 1.09316 1.09721 1.10293 1.11292 1.11562 1.12067 1.12113 1.12838 1.15387 1.16307 1.16788 1.16829 1.17705 1.18204 1.19633 1.20477 1.21649 1.21661 1.22621 1.22819 1.27457 1.29666 1.30098 1.31559 1.38402 1.38732 1.44468 1.45675 1.46215 1.49510 1.52353 1.63454 1.73278 1.73350 22.42065 22.42930 22.49762 22.54423 22.54458 22.56121 22.60223 22.60525 22.60903 22.62898 22.62991 22.63435 22.67260 22.67296 22.68352 22.68449 22.69588 22.69837 31.51923 31.52672 41.58191 41.58230 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 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 -0.287975 -0.288002 -0.143325 -0.143405 -0.123487 -0.123556 -0.439844 -0.447320 -0.439817 -0.447245 -0.391408 -0.399656 -0.391440 -0.399667 -0.427823 -0.371965 -0.371941 -0.427810 0.188072 0.188199 -0.386620 -0.386610 0.220673 0.220600 0.225458 0.195706 0.202089 0.233629 0.225490 0.195696 0.202073 0.233612 0.203138 0.188806 0.188191 0.202682 0.203151 0.188818 0.188189 0.202672 0.226179 0.283647 0.235889 0.229916 0.235917 0.229888 0.226205 0.283623 0.199933 0.195420 0.199932 0.195421 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 -0.287975 -0.288002 -0.143325 -0.143405 0.097186 0.097044 -0.018681 -0.011602 -0.018631 -0.011560 0.000536 -0.008783 0.000529 -0.008806 0.082004 0.093841 0.093864 0.082018 0.188072 0.188199 0.008733 0.008744 0.00000 1.50571188e-04 -5.90199498e-05 -3.26700635e-02 2.71714835e+02 1.81894335e+00 1.87612480e+02 -1.45177048e-03 1.27703001e-02 1.69269694e+02 -12.6710 -5.5688 -0.0006 0.0002 0.0007 12.0330 15.4245 29.0588 40.6511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4150 29.0382 40.6500 48.6978 55.3043 83.2896 95.3887 97.9165 146.5650 163.7549 184.4957 204.3485 216.2223 231.0030 231.9344 233.6555 282.0164 292.6805 295.5966 335.6840 337.8230 339.3740 365.5572 398.8846 431.3524 431.7868 460.0928 487.0539 491.4052 505.6505 521.9836 533.0650 630.5136 638.0383 693.2705 693.9903 766.7797 769.0515 788.8128 789.5684 795.1801 799.7398 849.6998 853.1796 861.0189 878.7731 880.8215 894.7242 894.8285 920.8525 923.1435 936.5724 937.0142 979.0822 992.0079 1008.6400 1038.3493 1049.7710 1050.0565 1051.6173 1055.4263 1055.5542 1071.3748 1071.8507 1078.7785 1084.6910 1114.4876 1114.5120 1136.7714 1137.6581 1162.4789 1177.3615 1180.3441 1197.8315 1202.4718 1210.0934 1234.0667 1237.5382 1248.7102 1253.1965 1255.6249 1263.0991 1264.7320 1273.9505 1289.2859 1291.6426 1304.7300 1305.1917 1320.0341 1320.0771 1334.4199 1336.6178 1336.6707 1337.8766 1339.3138 1343.0505 1343.2563 1345.8937 1355.5417 1355.6204 1357.8862 1358.4949 1388.2712 1390.0790 1462.9243 1463.0653 1464.0405 1464.1487 1466.5215 1466.6360 1472.3038 1473.0239 1475.8560 1477.2558 1478.2237 1480.4659 1481.9868 1496.6797 1576.1722 1577.6875 2961.0532 2961.1084 2963.5317 2963.8418 2964.1324 2968.9881 2969.5288 2969.5758 2972.7672 2972.8563 2974.7999 2981.3253 2983.0349 2984.9409 2992.5251 2992.5506 3023.7193 3023.7545 3028.0854 3028.3452 3028.8642 3031.7551 3032.1698 3032.4041 3040.8885 3040.9314 3058.8597 3058.9127 3075.7985 3077.7249 3.6665 3.4959 3.5770 5.9802 4.4630 3.4352 3.3815 3.5938 3.7101 3.2578 2.8997 3.2881 2.8724 3.6092 1.9638 2.0582 4.9335 2.4881 3.1358 2.5506 2.3135 2.4352 2.1750 2.6248 2.9929 3.0284 3.1329 2.0798 1.9488 3.1293 2.5475 2.7237 4.8054 1.8994 7.6313 7.7481 2.9115 2.4620 1.5641 1.4688 2.7986 3.5085 2.1437 2.0786 1.4925 1.7928 1.7698 1.5811 1.5855 1.8993 1.8540 2.9431 2.3829 2.1904 2.4097 2.4172 2.4589 1.7897 1.6967 1.8264 1.3350 1.3501 1.5003 1.3746 1.8156 1.9701 2.3650 2.3702 2.3176 2.2347 2.3929 1.4515 1.6186 1.4409 1.3450 2.0152 1.3425 1.6620 1.5056 1.2966 1.3729 1.2888 1.2663 1.5392 1.3007 1.2729 1.2695 1.2640 1.3886 1.3738 1.3089 1.3739 1.3697 1.6448 1.6072 1.4842 1.4857 1.6004 1.4706 1.4623 1.3703 1.4069 3.0347 2.2633 1.0861 1.0863 1.0850 1.0852 1.0877 1.0875 1.0880 1.0840 1.0921 1.0827 1.0920 1.0925 1.0923 1.0814 7.5768 7.8970 1.0639 1.0638 1.0632 1.0612 1.0634 1.0627 1.0626 1.0625 1.0620 1.0619 1.0667 1.0777 1.0796 1.0708 1.0625 1.0625 1.0980 1.0980 1.0952 1.0938 1.1004 1.1021 1.1024 1.1021 1.1034 1.1034 1.1014 1.1014 1.0938 1.0957 0.0005 0.0017 0.0035 0.0084 0.0080 0.0140 0.0181 0.0203 0.0470 0.0515 0.0582 0.0809 0.0791 0.1135 0.0622 0.0662 0.2312 0.1256 0.1614 0.1693 0.1556 0.1652 0.1712 0.2461 0.3281 0.3327 0.3907 0.2907 0.2773 0.4714 0.4090 0.4560 1.1256 0.4556 2.1610 2.1986 1.0086 0.8579 0.5734 0.5395 1.0426 1.3221 0.9119 0.8914 0.6519 0.8157 0.8090 0.7458 0.7480 0.9489 0.9309 1.5210 1.2327 1.2371 1.3971 1.4489 1.5620 1.1621 1.1023 1.1900 0.8761 0.8863 1.0147 0.9305 1.2449 1.3657 1.7308 1.7346 1.7645 1.7041 1.9052 1.1855 1.3287 1.2180 1.1458 1.7387 1.2046 1.4997 1.3832 1.1997 1.2752 1.2115 1.1934 1.4718 1.2739 1.2512 1.2733 1.2686 1.4256 1.4105 1.3732 1.4462 1.4419 1.7346 1.6986 1.5774 1.5795 1.7080 1.5921 1.5833 1.4886 1.5297 3.4460 2.5768 1.3695 1.3701 1.3702 1.3707 1.3783 1.3782 1.3896 1.3858 1.4016 1.3922 1.4059 1.4108 1.4134 1.4272 11.0904 11.5812 5.4958 5.4959 5.5014 5.4926 5.5048 5.5194 5.5205 5.5206 5.5295 5.5294 5.5615 5.6435 5.6600 5.6213 5.6060 5.6061 5.9149 5.9150 5.9167 5.9099 5.9480 5.9686 5.9715 5.9708 6.0114 6.0115 6.0717 6.0719 6.0968 6.1149 1.3155 0.0526 1.0845 4.8539 0.8108 1.7764 3.3691 0.9682 2.3890 3.6739 0.9032 0.6301 5.8401 0.0005 0.8799 0.4199 1.9620 11.1612 0.0680 0.1612 1.4013 7.9644 9.8960 0.3973 0.3268 0.0539 1.0644 0.0105 18.3952 1.2172 0.0749 15.4960 2.0683 3.1034 1.8101 7.4897 0.0131 3.6020 0.0099 0.0615 0.0507 1.0900 0.5499 19.3894 0.6877 4.8999 0.0020 15.7839 9.3750 4.7606 0.4038 0.6262 1.5770 3.7302 102.1346 0.0163 2.4339 0.0161 6.6387 0.0220 0.0068 0.1927 0.1707 2.4838 0.0614 39.1027 0.0783 0.0638 15.6583 0.0147 52.1545 0.0306 8.9958 7.1472 117.8546 0.1881 6.6632 0.6584 8.7092 0.4535 11.4712 15.2243 0.3022 105.5457 44.6466 0.7815 2.9293 0.5690 8.5528 1.2357 0.4068 0.2287 0.3574 60.7518 0.3524 4.2428 1.9002 77.6616 0.0547 2.7103 25.9767 0.8521 14.7986 312.5255 15.2241 0.7996 3.4119 0.0756 11.0274 17.5859 14.1631 15.7144 20.7336 25.6631 0.1272 15.5411 0.0199 12.8434 444.3698 1.0856 24.6203 46.7782 3.4738 0.4973 111.9729 3.2825 65.8260 7.6515 28.7069 36.4260 5.2891 0.7021 28.6121 73.9420 28.5212 18.2195 60.4562 84.7822 162.8334 8.8070 9.6781 32.8368 22.3835 17.5532 26.3343 103.6249 94.2444 34.1403 15.4011 4.1792 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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