Gaussian 09 GINC-KIMIK2070 CBGUSER 000049557 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2634999999998 0 1 AuxInfo=1/0/N:8,24,25,22,23,5,6,9,3,20,21,18,19,10,14,15,4,7,2,16,17,12,13,11,1/E:(2,3)(4,5)(10,11)(12,13)(15,16)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3,24.3/rA:54NCCCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s2;s7;s9;s10;s11;s11;;s14;s12s14;s13s15;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13140.inp" -scrdir="/scratch/" chk=000049557.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000049557 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 14 12 12 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 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 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 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 4 7 3 8 26 5 27 28 6 29 30 6 31 32 33 34 9 35 36 37 38 39 10 40 41 11 42 12 13 16 18 17 19 15 16 43 44 17 45 46 20 21 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4755 1.4672 1.4601 1.5408 1.5367 1.0984 1.5259 1.0983 1.0964 1.5288 1.0968 1.0923 1.5235 1.0957 1.0961 1.0961 1.0978 1.5283 1.0976 1.0979 1.0958 1.0939 1.0946 1.4953 1.0934 1.0941 1.3474 1.0883 1.4871 1.478 1.4126 1.4125 1.4047 1.4033 1.5294 1.5185 1.0988 1.0987 1.5073 1.0977 1.0973 1.413 1.4022 1.3947 1.0888 1.3945 1.0876 1.3933 1.0888 1.3948 1.0871 1.386 1.0858 1.3925 1.0861 1.0857 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 8 2 2 2 5 5 27 1 1 1 6 6 29 3 3 3 6 6 31 4 4 4 5 5 33 1 1 1 9 9 35 2 2 2 37 37 38 7 7 7 10 10 40 9 9 11 10 10 12 11 11 16 11 11 17 15 15 15 16 16 43 14 14 14 17 17 45 12 12 14 13 13 15 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 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 4 7 7 3 8 26 8 26 26 5 27 28 27 28 28 6 29 30 29 30 30 6 31 32 31 32 32 5 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 10 40 41 40 41 41 11 42 42 12 13 13 16 18 18 17 19 19 16 43 44 43 44 44 17 45 46 45 46 46 14 20 20 15 21 21 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 113.4131 113.1327 111.0658 109.6307 115.2267 107.6522 110.9717 106.1112 106.7579 112.52 108.9339 110.4294 108.7327 109.6439 106.3755 111.3302 111.401 112.5119 109.9994 104.2815 107.0058 110.346 109.8825 110.0701 109.883 109.7545 106.8412 111.7574 109.8036 109.4455 109.6419 109.2404 106.8242 110.2736 111.2695 109.6297 109.72 108.5808 107.2831 110.2881 112.5915 111.387 107.465 106.8419 108.0175 110.9745 111.2021 107.1184 104.9962 113.5348 109.06 123.7015 116.1454 120.1028 119.4545 116.5251 123.8451 123.115 118.1516 118.6843 119.4445 120.8633 119.6914 119.0576 106.3435 109.193 107.3375 107.4947 106.8027 111.8627 108.4313 111.2921 109.3125 110.0073 105.72 126.1157 118.5684 115.2851 120.136 119.4049 120.4583 121.6146 120.7343 117.6458 120.3451 120.9714 118.6741 121.773 119.8876 118.3389 120.5052 120.4666 119.0279 119.7389 120.05 120.209 120.0108 119.9779 120.0107 119.6122 120.1194 120.266 120.0415 119.9642 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 8 8 8 26 26 26 1 1 1 3 3 3 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 35 35 35 36 36 36 7 7 40 40 41 41 9 9 42 42 10 10 13 13 10 10 12 12 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 16 16 16 43 43 43 44 44 44 15 15 43 43 44 44 14 14 45 45 46 46 12 12 14 14 13 13 15 15 12 12 47 47 13 13 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 3 8 26 3 8 26 6 29 30 6 29 30 9 35 36 9 35 36 5 27 28 5 27 28 5 27 28 37 38 39 37 38 39 37 38 39 6 31 32 6 31 32 6 31 32 5 33 34 5 33 34 5 33 34 4 33 34 4 33 34 4 33 34 10 40 41 10 40 41 10 40 41 11 42 11 42 11 42 12 13 12 13 16 18 16 18 17 19 17 19 14 20 14 20 22 47 22 47 15 21 15 21 23 48 23 48 17 45 46 17 45 46 17 45 46 12 20 12 20 12 20 13 21 13 21 13 21 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54 -56.9473 69.075 -171.9519 175.3964 -58.5813 60.3918 57.5314 -65.6568 174.1797 -173.7454 63.0664 -57.0971 -169.5132 68.4953 -50.0152 61.6135 -60.3779 -178.8884 54.4838 -66.1655 177.3575 -73.9287 165.422 48.945 170.4691 49.8198 -66.6572 -178.1243 -58.0989 63.4175 -52.793 67.2324 -171.2512 62.4075 -177.5671 -56.0507 -52.6824 -174.0033 68.6009 68.0825 -53.2385 -170.6342 -175.9956 62.6834 -54.7124 -54.2387 -176.1355 66.9044 69.7471 -52.1497 -169.1098 -175.8086 62.2946 -54.6655 51.9058 173.8956 -69.3561 173.2265 -64.7837 51.9645 -69.5649 52.4249 169.1732 179.1533 -64.3628 54.7139 -57.9443 58.5396 177.6163 59.0213 175.5051 -65.4182 -149.2073 33.376 90.5495 -86.8672 -28.4901 154.0931 -179.9997 4.6263 -2.6802 -178.0542 -133.7551 48.83 41.2604 -136.1545 115.0328 -65.2942 -60.1167 119.5562 -0.0727 -177.9507 177.3291 -0.5488 178.5713 -0.574 1.0393 -178.106 0.344 -179.9767 -179.3328 0.3464 179.9834 -1.1475 -0.3444 178.5247 -69.3473 170.0331 54.1594 169.4413 48.8216 -67.0521 54.5398 -66.0799 178.0464 17.8968 -164.1643 138.6068 -43.4543 -106.8158 71.1231 68.1248 -111.551 -171.7697 8.5545 -56.1033 124.2209 -0.2941 179.4386 -178.3983 1.3343 -0.1267 -179.9302 179.5515 -0.2521 -0.6685 179.8626 178.5021 -0.9668 0.118 179.8286 -178.7768 0.9338 0.6779 -179.8982 -179.0587 0.3652 -0.1 -179.8937 179.7064 -0.0873 -0.1948 -179.6179 179.2732 -0.1498 0.1048 179.8985 -179.6056 0.188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18331 LenP2D= 56160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.38D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00289 0.00497 0.00589 0.00594 0.00694 0.00701 0.01054 0.01139 0.01283 0.01405 0.01520 0.01590 0.01691 0.01719 0.01809 0.01841 0.02030 0.02047 0.02057 0.02092 0.02108 0.02114 0.02165 0.02171 0.02179 0.02195 0.02207 0.02234 0.02450 0.02830 0.02971 0.03261 0.03416 0.04009 0.04288 0.04451 0.04551 0.04582 0.04938 0.04990 0.05198 0.05315 0.05398 0.05442 0.05493 0.05512 0.05589 0.05730 0.05842 0.06141 0.06373 0.06957 0.07977 0.08023 0.08168 0.08471 0.09023 0.09171 0.09219 0.09240 0.09402 0.10009 0.10192 0.11921 0.12087 0.12661 0.13050 0.13856 0.15203 0.15338 0.15861 0.15948 0.15982 0.15995 0.15999 0.15999 0.16000 0.16002 0.16006 0.16016 0.16037 0.16108 0.17946 0.19394 0.20486 0.20912 0.21487 0.21999 0.22001 0.22387 0.22564 0.22668 0.23189 0.23770 0.24125 0.24624 0.24782 0.27217 0.28357 0.28605 0.28745 0.28954 0.29119 0.29555 0.29771 0.30623 0.30897 0.32909 0.33191 0.33625 0.33785 0.33832 0.33847 0.33898 0.33908 0.33937 0.33938 0.33981 0.34001 0.34038 0.34075 0.34126 0.34161 0.34194 0.34235 0.34299 0.34373 0.34432 0.34462 0.34675 0.34949 0.34960 0.35016 0.35099 0.35116 0.35202 0.35270 0.35284 0.35302 0.35382 0.37490 0.38240 0.39122 0.40613 0.41144 0.41656 0.43365 0.44691 0.45488 0.45881 0.45953 0.46662 0.47002 0.47468 0.59299 RFO step: Lambda=-1.26051607D-07. 1 2 0.00114045 0.00000090 0.00000071 0.00000010 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 A102 A103 A104 A105 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 2.82526 2.80139 2.79489 2.93180 2.94527 2.09604 2.92213 2.09255 2.09248 2.91636 2.11939 2.08930 2.91921 2.09139 2.09521 2.09274 2.09250 2.93710 2.11770 2.09202 2.09001 2.08723 2.08917 2.85705 2.09938 2.08431 2.59163 2.08238 2.84539 2.83575 2.70553 2.69833 2.69075 2.67912 2.92626 2.89701 2.09459 2.09769 2.86642 2.09005 2.09326 2.68621 2.67412 2.65980 2.07023 2.66972 2.07111 2.66097 2.07493 2.67190 2.07341 2.67088 2.07059 2.67075 2.07062 2.07054 2.07092 1.98679 1.99476 1.98857 1.90287 1.99993 1.84941 1.95635 1.87593 1.87206 1.95909 1.88564 1.90785 1.89962 1.93083 1.87851 1.93681 1.95553 1.89196 1.90821 1.91029 1.85902 1.92020 1.91891 1.92401 1.92653 1.91378 1.85962 1.93319 1.91119 1.89510 1.93285 1.90924 1.88114 1.96444 1.96125 1.88623 1.90060 1.88714 1.85979 1.92147 1.95956 1.93792 1.88055 1.87899 1.88249 1.94502 1.89608 1.89927 1.90853 1.95154 1.86075 2.22941 2.00602 2.04625 2.08959 2.12498 2.06745 2.17703 2.04298 2.06307 2.09336 2.10689 2.08294 2.06032 1.89130 1.88564 1.87835 1.88947 1.84786 1.95280 1.89032 1.90535 1.91830 1.92413 1.87079 2.19973 2.06893 2.01446 2.07442 2.08367 2.12484 2.13568 2.06375 2.08325 2.11025 2.07609 2.09674 2.13874 2.06382 2.08060 2.11183 2.07968 2.09167 2.08230 2.09591 2.10487 2.08984 2.09412 2.09923 2.07759 2.09958 2.10601 2.08782 2.09668 2.09869 -0.99598 1.21241 -3.01036 2.96040 -1.11440 0.94602 1.01688 -1.12160 3.11515 -2.93657 1.20814 -0.83829 -2.60268 1.52715 -0.51994 1.35453 -0.79883 -2.84591 0.95814 -1.13645 3.10732 -1.27499 2.91361 0.87419 2.95537 0.86078 -1.17863 3.05980 -1.12831 0.98068 -1.04287 1.05220 -3.12200 1.01226 3.10734 -1.06686 -0.95127 -3.07660 1.16147 1.13517 -0.99017 -3.03528 -3.08748 1.07037 -0.97474 -0.96770 -3.10435 1.12908 1.19799 -0.93867 -2.98842 -3.05505 1.09148 -0.95827 0.93870 3.06268 -1.14961 3.05950 -1.09971 0.97118 -1.18016 0.94381 3.01471 -3.10120 -0.99737 1.02205 -0.91440 1.18943 -3.07434 1.09978 -3.07958 -1.06016 -2.21952 0.86098 1.96716 -1.23552 -0.08951 2.99099 -3.14151 -0.05269 0.06240 -3.13197 -2.40783 0.74906 0.78481 -2.34149 2.07478 -1.06683 -1.11894 2.02263 0.01720 -3.13683 -3.13985 -0.01069 3.14040 0.03325 0.01307 -3.09408 0.02595 -3.13960 -3.11563 0.00201 -3.13862 -0.01210 0.00296 3.12947 -1.17190 2.99422 0.96275 2.97210 0.85504 -1.17643 0.97751 -1.13955 3.11217 0.21161 -2.91789 2.35733 -0.77217 -1.93588 1.21780 1.23574 -1.88130 -2.94663 0.21951 -0.88814 2.27799 0.00369 -3.13086 3.13415 -0.00040 -0.00461 3.13275 3.11231 -0.03351 -0.00784 -3.13327 3.09894 -0.02649 -0.00537 3.13579 -3.13171 0.00946 0.00166 3.13844 3.13615 -0.01026 0.00222 -3.14042 -3.13511 0.00543 0.00030 -3.13646 3.12565 -0.01111 0.00276 -3.13778 -3.13840 0.00424 0.00001 0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00009 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00004 -0.00010 -0.00004 0.00008 0.00000 0.00005 0.00001 -0.00003 0.00032 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00008 -0.00002 0.00006 -0.00004 0.00009 -0.00005 -0.00006 0.00006 -0.00008 0.00003 0.00002 0.00004 0.00000 -0.00005 0.00006 -0.00002 -0.00003 0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00026 0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00010 0.00007 0.00008 -0.00001 -0.00001 -0.00002 0.00005 -0.00005 0.00005 -0.00003 0.00004 -0.00006 -0.00011 0.00000 -0.00001 0.00021 -0.00016 0.00008 -0.00016 0.00020 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00017 -0.00005 0.00012 -0.00013 -0.00013 0.00016 0.00003 0.00004 -0.00013 -0.00008 -0.00003 0.00028 -0.00019 -0.00028 -0.00006 0.00003 0.00021 -0.00023 0.00012 0.00012 0.00002 0.00001 -0.00002 0.00008 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00021 0.00003 0.00006 0.00003 0.00006 0.00006 -0.00021 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0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00016 -0.00024 0.00005 -0.00001 -0.00012 0.00002 0.00005 0.00001 0.00006 -0.00009 0.00003 0.00008 -0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00002 -0.00003 0.00007 -0.00002 -0.00013 -0.00002 -0.00001 0.00022 -0.00012 0.00006 -0.00018 0.00018 0.00001 -0.00005 0.00002 0.00003 -0.00008 0.00018 0.00001 0.00005 -0.00010 -0.00007 0.00017 -0.00002 0.00000 -0.00009 -0.00003 -0.00003 0.00026 -0.00021 -0.00030 -0.00009 0.00011 0.00022 -0.00019 0.00010 0.00008 0.00000 0.00009 -0.00009 0.00010 -0.00007 -0.00003 0.00002 -0.00005 0.00002 -0.00022 0.00005 0.00004 0.00006 0.00005 0.00004 -0.00024 0.00018 -0.00008 0.00006 0.00003 0.00005 0.00000 0.00003 -0.00003 -0.00007 0.00004 0.00002 0.00002 0.00006 -0.00008 -0.00005 0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00008 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00034 0.00030 0.00032 -0.00001 0.00006 0.00010 -0.00049 -0.00042 -0.00038 -0.00116 -0.00130 -0.00132 -0.00071 -0.00085 -0.00087 0.00035 0.00042 0.00031 0.00048 0.00055 0.00044 0.00037 0.00044 0.00034 0.00230 0.00228 0.00223 0.00223 0.00221 0.00215 0.00230 0.00229 0.00223 -0.00054 -0.00072 -0.00077 -0.00057 -0.00075 -0.00081 -0.00056 -0.00074 -0.00080 -0.00025 -0.00019 -0.00033 -0.00033 -0.00027 -0.00041 -0.00033 -0.00027 -0.00041 0.00045 0.00052 0.00053 0.00048 0.00055 0.00057 0.00062 0.00069 0.00071 0.00017 0.00008 0.00007 0.00039 0.00030 0.00029 0.00028 0.00019 0.00017 0.00186 0.00166 0.00201 0.00182 0.00173 0.00154 0.00008 0.00000 0.00028 0.00019 -0.00016 0.00020 -0.00009 0.00027 0.00028 -0.00008 0.00020 -0.00017 -0.00016 0.00016 -0.00052 -0.00021 -0.00011 0.00002 0.00023 0.00036 -0.00025 -0.00050 0.00012 -0.00014 0.00044 0.00042 0.00008 0.00005 -0.00052 -0.00057 -0.00069 -0.00047 -0.00052 -0.00065 -0.00057 -0.00062 -0.00074 0.00043 0.00012 0.00038 0.00007 0.00048 0.00018 0.00051 0.00077 0.00063 0.00089 0.00075 0.00101 0.00006 -0.00002 0.00034 0.00026 0.00009 0.00000 -0.00017 -0.00027 -0.00009 0.00003 -0.00021 -0.00010 0.00004 0.00001 0.00006 0.00003 0.00009 0.00001 0.00017 0.00009 0.00002 0.00002 0.00011 0.00012 -0.00007 0.00001 -0.00019 -0.00010 -0.00009 -0.00009 -0.00005 -0.00006 2.82545 2.80159 2.79474 2.93163 2.94519 2.09605 2.92206 2.09255 2.09251 2.91639 2.11930 2.08925 2.91928 2.09139 2.09527 2.09274 2.09247 2.93742 2.11763 2.09202 2.09000 2.08724 2.08917 2.85704 2.09932 2.08428 2.59170 2.08235 2.84548 2.83571 2.70548 2.69839 2.69067 2.67916 2.92629 2.89703 2.09459 2.09765 2.86649 2.09004 2.09322 2.68627 2.67415 2.65981 2.07022 2.66972 2.07109 2.66096 2.07492 2.67190 2.07340 2.67092 2.07059 2.67079 2.07063 2.07054 2.07093 1.98663 1.99452 1.98862 1.90286 1.99980 1.84943 1.95640 1.87594 1.87212 1.95900 1.88567 1.90793 1.89960 1.93080 1.87855 1.93682 1.95548 1.89198 1.90818 1.91036 1.85901 1.92007 1.91889 1.92400 1.92676 1.91366 1.85968 1.93301 1.91137 1.89511 1.93280 1.90926 1.88117 1.96436 1.96144 1.88624 1.90065 1.88704 1.85971 1.92163 1.95955 1.93792 1.88046 1.87896 1.88245 1.94528 1.89588 1.89897 1.90844 1.95165 1.86097 2.22922 2.00612 2.04633 2.08959 2.12507 2.06736 2.17713 2.04291 2.06304 2.09338 2.10684 2.08296 2.06010 1.89135 1.88569 1.87841 1.88952 1.84790 1.95257 1.89050 1.90527 1.91837 1.92416 1.87084 2.19973 2.06896 2.01444 2.07435 2.08371 2.12487 2.13569 2.06381 2.08317 2.11021 2.07617 2.09671 2.13874 2.06381 2.08061 2.11178 2.07976 2.09164 2.08230 2.09592 2.10485 2.08986 2.09413 2.09919 2.07757 2.09959 2.10602 2.08784 2.09668 2.09867 -0.99599 1.21237 -3.01038 2.96073 -1.11410 0.94634 1.01687 -1.12154 3.11526 -2.93705 1.20772 -0.83867 -2.60383 1.52585 -0.52126 1.35382 -0.79968 -2.84679 0.95849 -1.13603 3.10763 -1.27451 2.91416 0.87464 2.95574 0.86122 -1.17830 3.06210 -1.12602 0.98290 -1.04065 1.05441 -3.11985 1.01457 3.10963 -1.06463 -0.95180 -3.07732 1.16070 1.13459 -0.99092 -3.03609 -3.08804 1.06963 -0.97553 -0.96795 -3.10454 1.12875 1.19765 -0.93894 -2.98883 -3.05538 1.09121 -0.95868 0.93915 3.06320 -1.14908 3.05998 -1.09916 0.97175 -1.17954 0.94451 3.01541 -3.10103 -0.99729 1.02212 -0.91401 1.18973 -3.07405 1.10005 -3.07939 -1.05999 -2.21766 0.86264 1.96917 -1.23371 -0.08777 2.99254 -3.14142 -0.05269 0.06268 -3.13178 -2.40799 0.74925 0.78472 -2.34122 2.07506 -1.06691 -1.11874 2.02246 0.01704 -3.13667 -3.14037 -0.01090 3.14030 0.03328 0.01330 -3.09372 0.02570 -3.14010 -3.11551 0.00187 -3.13817 -0.01169 0.00304 3.12952 -1.17242 2.99365 0.96206 2.97163 0.85452 -1.17707 0.97694 -1.14017 3.11143 0.21203 -2.91777 2.35771 -0.77210 -1.93540 1.21798 1.23626 -1.88053 -2.94600 0.22040 -0.88739 2.27900 0.00375 -3.13089 3.13449 -0.00015 -0.00452 3.13275 3.11214 -0.03378 -0.00792 -3.13324 3.09873 -0.02659 -0.00534 3.13580 -3.13165 0.00949 0.00174 3.13844 3.13632 -0.01017 0.00224 -3.14040 -3.13499 0.00555 0.00023 -3.13645 3.12546 -0.01122 0.00268 -3.13786 -3.13846 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.006145 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.800474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 4 7 3 8 26 5 27 28 6 29 30 6 31 32 33 34 9 35 36 37 38 39 10 40 41 11 42 12 13 16 18 17 19 15 16 43 44 17 45 46 20 21 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4951 1.4824 1.479 1.5514 1.5586 1.1092 1.5463 1.1073 1.1073 1.5433 1.1215 1.1056 1.5448 1.1067 1.1087 1.1074 1.1073 1.5542 1.1206 1.1071 1.106 1.1045 1.1055 1.5119 1.1109 1.103 1.3714 1.1019 1.5057 1.5006 1.4317 1.4279 1.4239 1.4177 1.5485 1.533 1.1084 1.11 1.5168 1.106 1.1077 1.4215 1.4151 1.4075 1.0955 1.4128 1.096 1.4081 1.098 1.4139 1.0972 1.4134 1.0957 1.4133 1.0957 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 4 1 1 1 3 3 8 2 2 2 5 5 27 1 1 1 6 6 29 3 3 3 6 6 31 4 4 4 5 5 33 1 1 1 9 9 35 2 2 2 37 37 38 7 7 7 10 10 40 9 9 11 10 10 12 11 11 16 11 11 17 15 15 15 16 16 43 14 14 14 17 17 45 12 12 14 13 13 15 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 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 4 7 7 3 8 26 8 26 26 5 27 28 27 28 28 6 29 30 29 30 30 6 31 32 31 32 32 5 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 10 40 41 40 41 41 11 42 42 12 13 13 16 18 18 17 19 19 16 43 44 43 44 44 17 45 46 45 46 46 14 20 20 15 21 21 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 113.8348 114.2912 113.9367 109.0267 114.5873 105.9635 112.0906 107.483 107.261 112.2475 108.039 109.3115 108.8405 110.6283 107.6309 110.9709 112.0435 108.4012 109.3322 109.4515 106.5141 110.0195 109.9454 110.2376 110.3822 109.6514 106.5484 110.7636 109.5029 108.5811 110.7444 109.3912 107.7815 112.5542 112.3714 108.0728 108.8964 108.1254 106.5581 110.0921 112.2747 111.0347 107.7477 107.658 107.8587 111.4416 108.6376 108.8202 109.351 111.8151 106.6132 127.736 114.9363 117.2414 119.7245 121.7524 118.4561 124.7348 117.0543 118.2053 119.9407 120.7156 119.3437 118.0478 108.3636 108.0394 107.6215 108.2586 105.8746 111.8874 108.3073 109.1684 109.9107 110.2448 107.1883 126.0351 118.5411 115.4203 118.8553 119.3853 121.7446 122.3653 118.2442 119.3615 120.9087 118.9513 120.1344 122.5408 118.2482 119.2098 120.9989 119.1568 119.8439 119.3068 120.0868 120.5999 119.7391 119.984 120.2769 119.0369 120.297 120.6655 119.6234 120.1307 120.2459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 8 8 8 26 26 26 1 1 1 3 3 3 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 1 1 1 35 35 35 36 36 36 7 7 40 40 41 41 9 9 42 42 10 10 13 13 10 10 12 12 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 16 16 16 43 43 43 44 44 44 15 15 43 43 44 44 14 14 45 45 46 46 12 12 14 14 13 13 15 15 12 12 47 47 13 13 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 3 8 26 3 8 26 6 29 30 6 29 30 9 35 36 9 35 36 5 27 28 5 27 28 5 27 28 37 38 39 37 38 39 37 38 39 6 31 32 6 31 32 6 31 32 5 33 34 5 33 34 5 33 34 4 33 34 4 33 34 4 33 34 10 40 41 10 40 41 10 40 41 11 42 11 42 11 42 12 13 12 13 16 18 16 18 17 19 17 19 14 20 14 20 22 47 22 47 15 21 15 21 23 48 23 48 17 45 46 17 45 46 17 45 46 12 20 12 20 12 20 13 21 13 21 13 21 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 -57.0653 69.4662 -172.4807 169.6181 -63.8504 54.2027 58.2628 -64.2632 178.4852 -168.2528 69.2212 -48.0304 -149.1226 87.4993 -29.7902 77.6087 -45.7694 -163.0589 54.8971 -65.1137 178.0364 -73.0516 166.9375 50.0876 169.33 49.3192 -67.5307 175.3138 -64.6472 56.1887 -59.7523 60.2866 -178.8775 57.9985 178.0374 -61.1267 -54.5035 -176.2764 66.5476 65.0403 -56.7326 -173.9087 -176.8993 61.3278 -55.8483 -55.445 -177.8663 64.6914 68.6395 -53.7817 -171.2241 -175.0414 62.5374 -54.9049 53.7836 175.4785 -65.868 175.2963 -63.0088 55.6447 -67.6183 54.0765 172.7301 -177.6857 -57.145 58.5591 -52.3915 68.1492 -176.1468 63.0126 -176.4468 -60.7427 -127.1691 49.3306 112.71 -70.7904 -5.1283 171.3714 -179.995 -3.0189 3.5751 -179.4488 -137.9584 42.9178 44.9662 -134.1576 118.8761 -61.1249 -64.1108 115.8883 0.9853 -179.7271 -179.9001 -0.6126 179.9319 1.9053 0.749 -177.2776 1.4866 -179.8858 -178.5124 0.1151 -179.8295 -0.6934 0.1696 179.3057 -67.1451 171.5564 55.1617 170.2887 48.9902 -67.4044 56.0072 -65.2913 178.3141 12.1242 -167.1828 135.065 -44.242 -110.918 69.775 70.803 -107.7907 -168.8293 12.577 -50.8868 130.5194 0.2115 -179.3853 179.5736 -0.0232 -0.2641 179.4933 178.3223 -1.9202 -0.449 -179.523 177.5563 -1.5177 -0.3078 179.6678 -179.4337 0.5419 0.095 179.8191 179.6881 -0.5878 0.1274 -179.9328 -179.6285 0.3113 0.0172 -179.7059 179.0863 -0.6368 0.1584 -179.7814 -179.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 1 -0.6342 0.3509 -0.2411 0.7638 -143.4948 -144.5095 -144.3211 -1.7715 -7.1124 2.8462 0.6136 -0.4010 -0.2126 -1.7715 -7.1124 2.8462 80.6691 -40.7645 2.6640 35.3989 20.0722 -26.3494 19.9069 -9.0605 14.1783 22.5471 -11209.7055 -3057.6027 -1105.6045 186.3294 -75.2089 92.0175 49.3378 2.6132 -0.2140 -2422.8173 -2095.3229 -689.6468 39.4385 28.1733 10.6248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2634999999998 AuxInfo=1/0/N:8,24,25,22,23,5,6,9,3,20,21,18,19,10,14,15,4,7,2,16,17,12,13,11,1/E:(2,3)(4,5)(10,11)(12,13)(15,16)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3,24.3/rA:54NCCCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s2;s7;s9;s10;s11;s11;;s14;s12s14;s13s15;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3315616 0.1073032 0.0937648 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18166 LenP2D= 55451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.92D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.832569698022 -985.006821607915 -0.174251909893 -985.291344214688 -0.284522606772 -985.292091347865 -0.000747133177 -985.298897674443 -0.006806326578 -985.299791758185 -0.000894083742 -985.299853856013 -0.000062097828 -985.299863347436 -0.000009491423 -985.300102445285 -0.000239097849 -985.300115025594 -0.000012580309 -985.300113672563 0.000001353031 -985.300115352356 -0.000001679793 -985.300115359552 -0.000000007196 -985.300115360018 -0.000000000466 -985.300115360137 -0.000000000119 -985.300115360202 -0.000000000065 -985.300115360 16 9.813854683171e+02 -6.497355031019e+03 2.425786536077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. -2.49500204e-01 1.38046273e-01 -9.48601775e-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 53 54 7 6 6 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 0.001924306 -0.006340133 -0.000095487 -0.010731592 -0.003270505 -0.005652526 -0.000424648 -0.003323523 -0.002759345 -0.011673174 -0.012750326 0.002626185 -0.003270317 -0.000458367 0.000250318 -0.004591644 -0.000526324 0.001099076 0.001881365 -0.006717234 0.001326295 0.000232589 0.005948238 0.000267197 0.000985994 0.012084247 -0.006725362 -0.010286523 0.003745937 0.003205829 0.003707936 0.005020413 -0.007905402 -0.002928505 -0.010059800 0.004491509 0.014340557 0.001960390 0.004714986 -0.000431616 0.005318719 -0.005188527 -0.003698195 -0.004622732 0.002932831 0.008834478 -0.002541488 -0.003224323 0.002292852 -0.003572741 -0.010394692 -0.004771778 0.004806554 0.003552351 -0.000185726 0.001494511 0.006254501 0.000480011 -0.002368053 -0.003607037 0.001873892 -0.002717184 -0.004471270 -0.007535066 0.009175174 0.010120809 -0.005240286 -0.004011982 0.010267799 0.015329309 0.002289827 -0.005506604 0.000399856 -0.013419772 -0.001909566 0.005949967 -0.001300031 -0.005469292 0.003190050 -0.005483176 -0.001864479 -0.003039532 0.004692568 -0.005166363 -0.002427247 0.012810611 0.007404769 0.010577449 0.000192147 -0.000955981 -0.006660342 -0.003382857 -0.000081426 -0.003189807 0.006904242 0.003133508 -0.000808840 0.000069128 0.007941483 0.003204693 -0.005204542 -0.002463266 0.001996108 0.013717861 0.005321651 0.000269765 0.000197315 -0.006407292 -0.004703389 0.001234407 -0.004148736 -0.002226519 0.001663398 0.006440965 0.005439201 0.004355220 -0.000211208 -0.007730753 -0.003760424 0.007014351 0.002043083 -0.005556811 0.001680500 0.000875457 0.008032931 -0.001228844 0.006080451 0.001811291 -0.003857491 0.003185239 -0.006120111 0.000711682 0.001781697 -0.004023842 -0.003596953 -0.002448446 0.007536608 -0.000853813 -0.005615873 -0.002694004 0.001826288 -0.000836324 0.005387940 0.002943343 0.002817415 -0.003143681 -0.005018047 0.002445802 -0.001468830 -0.006325541 0.000173187 0.005109391 0.004613314 -0.002726869 -0.003132283 0.005285908 0.006230520 0.003360448 -0.000186029 -0.000360215 -0.006948762 -0.000152546 0.015329309 0.005371793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.319967670599 -985.319980871231 -0.000013200632 -985.319982534128 -0.000001662896 -985.320246233160 -0.000263699032 -985.320255337409 -0.000009104249 -985.320253746719 0.000001590690 -985.320255559469 -0.000001812750 -985.320255574583 -0.000000015114 -985.320255575362 -0.000000000779 -985.320255575489 -0.000000000126 -985.320255575532 -0.000000000043 -985.320255576 11 9.799343632707e+02 -6.427040969524e+03 2.391499105017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.974850 -9.918861 -9.911974 -9.911855 -9.911315 -9.908438 -9.908355 -9.907398 -9.907113 -9.900664 -9.899862 -9.899476 -9.899419 -9.899016 -9.898479 -9.898277 -9.897138 -9.896990 -9.896677 -9.896420 -9.887620 -9.884894 -9.883655 -9.882178 -9.875832 -0.829939 -0.788647 -0.769064 -0.731535 -0.719596 -0.713498 -0.686667 -0.679596 -0.676615 -0.668608 -0.644738 -0.626739 -0.611592 -0.580742 -0.574411 -0.553709 -0.542105 -0.533535 -0.527960 -0.519325 -0.505686 -0.481954 -0.465940 -0.449180 -0.442067 -0.432528 -0.417208 -0.414801 -0.404500 -0.403650 -0.399848 -0.393633 -0.387651 -0.380311 -0.378017 -0.366345 -0.364410 -0.364218 -0.355614 -0.351612 -0.346813 -0.342763 -0.337237 -0.331831 -0.329972 -0.321307 -0.313946 -0.312804 -0.306704 -0.302551 -0.296259 -0.292528 -0.288390 -0.287107 -0.284064 -0.277227 -0.269412 -0.263652 -0.259965 -0.243685 -0.216685 -0.212791 -0.207135 -0.191509 -0.150036 -0.052920 -0.034822 -0.027760 -0.026560 0.006933 0.082989 0.087385 0.092371 0.096570 0.098530 0.100904 0.105833 0.106382 0.112097 0.114448 0.116624 0.121602 0.128976 0.130106 0.133355 0.137182 0.139497 0.141583 0.145214 0.147835 0.152788 0.156298 0.156692 0.162509 0.163622 0.169372 0.170401 0.179460 0.183206 0.185847 0.187450 0.189931 0.197842 0.198747 0.203616 0.205832 0.210214 0.212767 0.216113 0.218613 0.222863 0.228028 0.228804 0.234454 0.236769 0.242162 0.247656 0.254484 0.258855 0.260056 0.265352 0.273802 0.278792 0.283434 0.290210 0.295119 0.298670 0.301837 0.309987 0.310918 0.315065 0.318082 0.326401 0.330963 0.335470 0.339975 0.342299 0.353539 0.356144 0.358042 0.360615 0.365505 0.370427 0.375871 0.383009 0.384418 0.386238 0.390650 0.395430 0.396289 0.402600 0.409209 0.415788 0.418198 0.421504 0.426027 0.429470 0.433193 0.435926 0.444373 0.447802 0.451939 0.453224 0.457700 0.459163 0.469336 0.479395 0.490917 0.493987 0.502362 0.503541 0.513789 0.517697 0.523356 0.534876 0.537857 0.545631 0.551653 0.554019 0.558493 0.574023 0.580232 0.593707 0.600588 0.611950 0.627535 0.633323 0.636881 0.642870 0.652061 0.665207 0.675247 0.686211 0.691736 0.718911 0.734485 0.743163 0.765933 0.788315 0.797564 0.818853 0.833751 0.846945 0.862810 0.864777 0.890228 0.911565 0.919203 0.933346 0.934124 0.942507 0.947143 0.950758 0.961295 0.970288 0.981877 1.000857 1.007628 1.014214 1.018888 1.023648 1.039124 1.042202 1.051015 1.063399 1.092292 1.094424 1.110987 1.114305 1.124621 1.133679 1.135285 1.140890 1.157802 1.170392 1.178324 1.187635 1.196339 1.209444 1.214327 1.219577 1.231452 1.242553 1.264775 1.274316 1.293534 1.308275 1.313031 1.318324 1.333673 1.370187 1.414346 1.462230 1.466800 1.487543 1.504159 1.513118 1.593834 22.311697 22.436625 22.490251 22.527055 22.569881 22.575333 22.587262 22.589542 22.603410 22.613800 22.625130 22.632540 22.653373 22.678785 22.683110 22.685624 22.686163 22.694143 22.701200 22.716130 22.729052 22.774717 22.798620 22.813714 31.576470 22.048852 15.960241 15.958446 15.954146 15.955070 15.953778 15.958309 15.953127 15.953690 15.955783 15.956854 15.955645 15.955567 15.954733 15.954343 15.955525 15.954883 15.954310 15.956156 15.954381 15.956098 15.958452 15.957742 15.957453 15.956720 1.673467 1.448283 1.489746 1.465127 1.437819 1.430435 1.411240 1.586896 1.528433 1.622185 1.599266 1.542383 1.480733 1.462616 1.489466 1.408106 1.375651 1.487347 1.452611 1.394350 1.414399 1.272198 1.262518 1.075948 1.056089 1.094431 1.196169 1.167989 1.188722 1.175233 1.135173 1.152735 1.166034 1.234273 1.214263 1.215502 1.123502 1.227240 1.210735 1.095582 1.230750 1.210278 1.204498 1.164955 1.189050 1.228720 1.176819 1.147666 1.228102 1.138298 1.238662 1.234878 1.347540 1.317543 1.333287 1.455787 1.171445 1.348322 1.346494 1.226650 1.170657 1.180728 1.234628 1.269601 1.716627 1.418384 1.355728 1.411189 1.466650 1.560607 1.150097 1.070089 1.261515 1.418788 1.217443 1.265016 1.228977 1.272514 1.259527 1.165544 1.209337 1.153581 1.103405 1.129397 1.194183 1.204669 1.358125 1.120965 1.129851 1.174411 1.115337 1.142453 0.982004 1.217505 1.306749 1.274487 1.139400 1.334499 1.382412 1.361943 1.280650 1.220776 1.210443 1.112990 1.187939 1.470888 1.470981 1.459370 1.315141 1.422531 1.359791 1.166718 1.427512 1.187516 1.153151 1.336588 1.271223 1.317285 1.362077 1.306082 1.353996 1.298425 1.301372 1.352039 1.588503 1.320539 1.351505 1.526273 1.394428 1.332690 1.451538 1.414925 1.626620 1.470777 1.675168 1.541455 1.937271 1.716784 1.813198 1.646685 1.941795 1.840123 1.740211 1.751093 1.918634 1.807790 1.764180 1.687954 1.665491 1.991996 1.920752 2.073337 2.021182 2.165482 2.152327 2.068927 2.156556 2.041531 1.860464 2.012250 2.134491 2.139323 2.105572 2.056361 2.129235 1.954857 1.886504 2.077774 1.869973 1.943839 2.029050 2.096573 2.130364 1.880953 1.776371 1.968877 1.882590 1.661545 2.274812 1.904090 2.251002 2.005580 2.403802 2.162794 2.178765 2.286742 3.178784 3.029841 2.139281 2.180094 1.958789 1.977518 2.223333 2.093489 2.441937 2.065747 2.155406 2.119152 2.282058 2.325448 2.452528 2.542817 2.277763 2.801346 2.629192 2.795689 2.948767 2.829573 2.963627 2.876254 2.857219 2.890995 2.943713 2.751531 2.943799 2.876781 3.051618 3.031257 2.864070 2.984379 3.006451 2.868269 3.016219 3.009553 2.969531 2.750363 2.655527 2.690690 2.758259 2.682475 2.677132 2.668250 2.662606 2.611869 2.850870 2.776719 2.729605 2.719467 2.588794 2.699933 2.709962 2.779251 3.034923 2.925232 2.899262 2.695719 2.701397 2.797951 2.885964 2.821275 2.901963 2.802213 2.876501 2.886841 2.986978 2.974917 3.018604 3.973323 57.410958 57.406336 57.412497 57.411023 57.413240 57.412841 57.403813 57.405596 57.408056 57.405211 57.407506 57.404270 57.386514 57.383596 57.393095 57.388925 57.381951 57.398663 57.385140 57.395250 57.401794 57.388442 57.383850 57.393819 80.071906 9.799343632707D+02 PT16022.600S 2017-05-15T14:19:02.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.15933 0.83087 0.82531 0.77144 0.91379 1.18374 0.93959 0.05367 0.35001 0.03642 1.17435 0.81410 0.73211 0.55490 0.85452 0.85806 0.88553 0.03814 0.04719 0.09325 1.17426 0.81416 0.72388 0.62787 0.88134 0.91191 0.88360 0.10061 0.17899 0.13190 1.17425 0.81419 0.73052 0.61654 0.91306 0.92925 0.82231 0.10628 0.17537 0.08769 1.17424 0.81425 0.72423 0.60237 0.89447 0.91659 0.87071 0.16040 0.20605 0.06397 1.17424 0.81420 0.72423 0.60869 0.86955 0.90252 0.90884 0.07123 0.18146 0.16388 1.17428 0.81411 0.73206 0.63178 0.82203 0.89632 0.93755 0.01979 0.15970 0.20539 1.17420 0.81432 0.72468 0.68141 0.92121 0.88573 0.92460 0.23632 0.15549 0.24854 1.17419 0.81405 0.72444 0.64091 0.87382 0.92027 0.91564 0.08888 0.14589 0.16102 1.17439 0.81385 0.75031 0.53987 0.91959 0.93170 0.75345 0.02152 0.20194 0.25549 1.17428 0.81372 0.74539 0.48781 0.92637 0.90699 0.79582 -0.06415 -0.21317 0.24680 1.17433 0.81370 0.75106 0.47474 0.89552 0.86763 0.85085 -0.07804 0.03438 0.04530 1.17430 0.81367 0.75002 0.48271 0.81257 0.91231 0.90301 0.18522 -0.09918 -0.11691 1.17422 0.81413 0.72487 0.64160 0.88887 0.89792 0.90638 0.15099 0.18420 0.17648 1.17419 0.81410 0.71790 0.70821 0.88620 0.92383 0.89361 0.12878 0.22781 0.16033 1.17437 0.81377 0.75424 0.42558 0.89886 0.85452 0.83574 -0.13335 0.03780 0.05591 1.17436 0.81374 0.75451 0.40945 0.79258 0.92412 0.88383 0.14684 -0.12243 -0.12343 1.17436 0.81394 0.75285 0.53716 0.91374 0.85987 0.85391 0.17527 0.13389 0.20484 1.17435 0.81392 0.75327 0.52687 0.79650 0.93160 0.90585 0.22551 0.07018 0.20098 1.17435 0.81397 0.75106 0.54155 0.90620 0.87087 0.85432 0.14965 0.11400 0.21414 1.17435 0.81397 0.75183 0.54336 0.79968 0.92687 0.90666 0.23949 0.10377 0.20663 1.17436 0.81410 0.75334 0.51342 0.90324 0.87671 0.85406 0.00595 0.18908 0.17261 1.17436 0.81411 0.75285 0.52185 0.79740 0.92823 0.90613 0.22930 0.02078 0.12043 1.17436 0.81410 0.75435 0.51600 0.91764 0.87193 0.84320 0.13530 0.12941 0.09981 1.17437 0.81410 0.75461 0.51823 0.79119 0.94412 0.89299 0.19420 0.14723 0.00794 0.52431 0.25580 0.51741 0.26886 0.51915 0.28759 0.52200 0.29651 0.52402 0.26386 0.52026 0.26499 0.52019 0.27692 0.51926 0.28841 0.51671 0.27291 0.52314 0.29536 0.51989 0.25585 0.51373 0.26356 0.51677 0.25882 0.51720 0.25194 0.51827 0.27132 0.51303 0.22471 0.52131 0.22687 0.51744 0.26338 0.51489 0.23981 0.51855 0.26677 0.51410 0.25546 0.52047 0.22634 0.52122 0.22628 0.52105 0.24247 0.52150 0.23561 0.52123 0.24754 0.52112 0.24728 0.52139 0.24711 0.52115 0.25008 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 N C C 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 -0.064170 -0.052139 -0.428529 -0.369448 -0.427280 -0.418859 -0.393014 -0.766506 -0.459121 -0.362114 0.180133 0.170535 0.182292 -0.559664 -0.634977 0.282560 0.346435 -0.419844 -0.399016 -0.390119 -0.466598 -0.256861 -0.265446 -0.256093 -0.238983 0.219888 0.213728 0.193251 0.181487 0.212122 0.214746 0.202888 0.192329 0.210385 0.181506 0.224254 0.222707 0.224414 0.230855 0.210409 0.262264 0.251819 0.219183 0.245298 0.214685 0.230444 0.253184 0.252504 0.236482 0.242899 0.231222 0.231605 0.231495 0.228771 0.00000 -9.90844 -9.90836 -9.90740 -9.90711 -9.90066 -9.89986 -9.89948 -9.89942 -9.89902 -9.89848 -9.89828 -9.89714 -9.89699 -9.89668 -9.89642 -9.88762 -9.88489 -9.88366 -9.88218 -9.87583 -0.82994 -0.78865 -0.76906 -0.73153 -0.71960 -0.71350 -0.68667 -0.67960 -0.67661 -0.66861 -0.64474 -0.62674 -0.61159 -0.58074 -0.57441 -0.55371 -0.54211 -0.53354 -0.52796 -0.51932 -0.50569 -0.48195 -0.46594 -0.44918 -0.44207 -0.43253 -0.41721 -0.41480 -0.40450 -0.40365 -0.39985 -0.39363 -0.38765 -0.38031 -0.37802 -0.36635 -0.36441 -0.36422 -0.35561 -0.35161 -0.34681 -0.34276 -0.33724 -0.33183 -0.32997 -0.32131 -0.31395 -0.31280 -0.30670 -0.30255 -0.29626 -0.29253 -0.28839 -0.28711 -0.28406 -0.27723 -0.26941 -0.26365 -0.25996 -0.24368 -0.21669 -0.21279 -0.20714 -0.19151 -0.15004 -0.05292 -0.03482 -0.02776 -0.02656 0.00693 0.08299 0.08738 0.09237 0.09657 0.09853 0.10090 0.10583 0.10638 0.11210 0.11445 0.11662 0.12160 0.12898 0.13011 0.13335 0.13718 0.13950 0.14158 0.14521 0.14784 0.15279 0.15630 0.15669 0.16251 0.16362 0.16937 0.17040 0.17946 0.18321 0.18585 0.18745 0.18993 0.19784 0.19875 0.20362 0.20583 0.21021 0.21277 0.21611 0.21861 0.22286 0.22803 0.22880 0.23445 0.23677 0.24216 0.24766 0.25448 0.25885 0.26006 0.26535 0.27380 0.27879 0.28343 0.29021 0.29512 0.29867 0.30184 0.30999 0.31092 0.31506 0.31808 0.32640 0.33096 0.33547 0.33998 0.34230 0.35354 0.35614 0.35804 0.36062 0.36551 0.37043 0.37587 0.38301 0.38442 0.38624 0.39065 0.39543 0.39629 0.40260 0.40921 0.41579 0.41820 0.42150 0.42603 0.42947 0.43319 0.43593 0.44437 0.44780 0.45194 0.45322 0.45770 0.45916 0.46934 0.47939 0.49092 0.49399 0.50236 0.50354 0.51379 0.51770 0.52336 0.53488 0.53786 0.54563 0.55165 0.55402 0.55849 0.57402 0.58023 0.59371 0.60059 0.61195 0.62753 0.63332 0.63688 0.64287 0.65206 0.66521 0.67525 0.68621 0.69174 0.71891 0.73449 0.74316 0.76593 0.78831 0.79756 0.81885 0.83375 0.84695 0.86281 0.86478 0.89023 0.91156 0.91920 0.93335 0.93412 0.94251 0.94714 0.95076 0.96129 0.97029 0.98188 1.00086 1.00763 1.01421 1.01889 1.02365 1.03912 1.04220 1.05102 1.06340 1.09229 1.09442 1.11099 1.11431 1.12462 1.13368 1.13528 1.14089 1.15780 1.17039 1.17832 1.18763 1.19634 1.20944 1.21433 1.21958 1.23145 1.24255 1.26478 1.27432 1.29353 1.30828 1.31303 1.31832 1.33367 1.37019 1.41435 1.46223 1.46680 1.48754 1.50416 1.51312 1.59383 22.31170 22.43663 22.49025 22.52705 22.56988 22.57533 22.58726 22.58954 22.60341 22.61380 22.62513 22.63254 22.65337 22.67879 22.68311 22.68562 22.68616 22.69414 22.70120 22.71613 22.72905 22.77472 22.79862 22.81371 31.57647 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 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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 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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 1.15935 0.83092 0.82239 0.77210 0.89729 1.22283 0.90160 0.06066 0.39672 0.03108 1.17442 0.81411 0.73198 0.57446 0.87050 0.87209 0.82543 0.07227 0.07453 0.05695 1.17430 0.81419 0.72336 0.63926 0.86932 0.90127 0.88583 0.07970 0.17478 0.14170 1.17433 0.81420 0.73010 0.63436 0.88756 0.90236 0.83905 0.09435 0.17927 0.10740 1.17430 0.81427 0.72306 0.62040 0.88729 0.91286 0.85525 0.16831 0.20311 0.05615 1.17430 0.81423 0.72445 0.62080 0.86573 0.90627 0.88567 0.07503 0.18075 0.14409 1.17436 0.81418 0.73257 0.63172 0.80060 0.89712 0.92302 0.01581 0.17934 0.18139 1.17425 0.81434 0.72367 0.69155 0.91603 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C 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 -0.094931 -0.066741 -0.403708 -0.362993 -0.415007 -0.391315 -0.350098 -0.740883 -0.469710 -0.328669 0.152216 0.164886 0.183582 -0.548027 -0.622161 0.287353 0.340638 -0.403289 -0.391087 -0.366914 -0.442165 -0.256445 -0.258289 -0.256263 -0.237006 0.212879 0.208536 0.186483 0.177390 0.201222 0.211051 0.195346 0.189096 0.204215 0.176341 0.213928 0.216830 0.218994 0.228627 0.194324 0.254829 0.232900 0.219060 0.237250 0.210647 0.224267 0.250236 0.243184 0.230134 0.235325 0.226356 0.226747 0.226609 0.224221 0.00000 -2.39776783e-01 1.83631282e-01 -2.59838931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6095 0.4667 -0.6604 1.0127 -144.6518 -145.8039 -142.2870 -0.7583 -6.0885 3.7290 -0.4043 -1.5563 1.9606 -0.7583 -6.0885 3.7290 64.6048 -41.8896 -4.1454 35.6143 32.1915 -30.1108 26.2273 -5.9771 13.4310 15.9329 -11598.8870 -3010.7125 -1374.7379 348.3865 -56.5633 166.1813 -75.6126 41.2156 -101.9345 -2481.5089 -2172.9747 -719.2922 23.4518 32.1650 60.2268 0 -985.3202556 7.029E-9 2.607E-5 -0.3005608,-1.157095,1.4576558,-0.5637626,-4.5266225,2.7724547 C01 [X(C24H29N1)] -0.2397768 0.1836313 -0.2598389 @ 0.000080009 -0.000038435 0.000003140 -0.000060531 0.000003662 -0.000015876 0.000053345 0.000023728 -0.000002424 -0.000027879 0.000031028 0.000024365 -0.000022148 -0.000017842 -0.000014846 0.000032385 0.000003759 0.000048458 -0.000145378 0.000045377 -0.000050105 0.000001501 -0.000027482 -0.000007111 0.000097001 -0.000064084 0.000059429 -0.000013243 0.000053600 0.000051443 -0.000008378 -0.000051590 -0.000005920 0.000031262 -0.000012071 -0.000055157 -0.000000463 0.000007005 -0.000056716 0.000047067 -0.000038887 0.000006832 -0.000022032 0.000021715 -0.000044152 -0.000059292 0.000008276 0.000024913 -0.000012236 0.000006640 0.000059410 -0.000013900 -0.000000938 0.000009109 -0.000008628 0.000013266 0.000023897 0.000030706 0.000014524 -0.000000795 0.000027232 -0.000010002 -0.000015672 -0.000010071 0.000005412 0.000010874 -0.000005258 0.000009594 0.000014724 0.000012959 -0.000008641 -0.000013994 0.000002184 -0.000006998 -0.000006635 0.000007295 -0.000004152 0.000007393 0.000005686 0.000000913 0.000010721 -0.000008919 -0.000004737 -0.000002178 0.000010924 -0.000030320 -0.000000845 -0.000013608 0.000009080 -0.000011736 -0.000008423 0.000013553 -0.000010399 0.000015842 0.000028320 0.000001849 -0.000018070 -0.000010065 -0.000001169 0.000005879 0.000013441 -0.000004501 0.000009386 -0.000024688 -0.000026448 0.000012591 0.000007282 0.000004226 -0.000005624 0.000017483 0.000012550 0.000000406 0.000007707 0.000000367 0.000003638 0.000003640 -0.000007332 0.000003795 0.000020188 -0.000025411 -0.000008693 0.000014441 -0.000013556 -0.000000770 -0.000008040 -0.000008259 0.000001534 -0.000007130 -0.000003387 -0.000014701 0.000010134 0.000002007 -0.000016250 0.000002771 0.000001483 0.000016040 -0.000003676 0.000014379 0.000012054 0.000000261 0.000006834 -0.000004571 -0.000009841 -0.000001561 -0.000003398 -0.000003663 0.000002104 -0.000010614 -0.000006646 0.000007128 0.000003950 -0.000002263 -0.000002069 -0.000001121 -0.000001731 -0.000000413 -0.000000260 -0.000001162 -0.000003139 -0.000000212 -0.000001715 0.000004171 302.2634999999998 AuxInfo=1/0/N:8,24,25,22,23,5,6,9,3,20,21,18,19,10,14,15,4,7,2,16,17,12,13,11,1/E:(2,3)(4,5)(10,11)(12,13)(15,16)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3,24.3/rA:54NCCCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s2;s7;s9;s10;s11;s11;;s14;s12s14;s13s15;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000049557 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:8,24,25,22,23,5,6,9,3,20,21,18,19,10,14,15,4,7,2,16,17,12,13,11,1/E:(2,3)(4,5)(10,11)(12,13)(15,16)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3,24.3/rA:54NCCCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s2;s7;s9;s10;s11;s11;;s14;s12s14;s13s15;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24647.inp" -scrdir="/scratch/" chk=000049557-Freq.chk nprocshared=8 mem=31GB #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 000049557 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 14 12 12 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 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 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 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000504 0.000104 0.079865 0.023585 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.039372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2070.2872555224 308 716 308 90 90 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 54 54 54 1.00e+00 60 F C24H29N 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 0 302.2634999999998 AuxInfo=1/0/N:8,24,25,22,23,5,6,9,3,20,21,18,19,10,14,15,4,7,2,16,17,12,13,11,1/E:(2,3)(4,5)(10,11)(12,13)(15,16)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3,24.3/rA:54NCCCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s2;s7;s9;s10;s11;s11;;s14;s12s14;s13s15;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3315616 0.1073032 0.0937648 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= 21736 NPrTT= 109423 LenC2= 18166 LenP2D= 55451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.92D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.890389155366 -985.050619534552 -0.160230379186 -985.309578861713 -0.258959327160 -985.306929325406 0.002649536307 -985.317477417821 -0.010548092415 -985.319582838189 -0.002105420368 -985.319644143138 -0.000061304949 -985.319652084228 -0.000007941091 -985.320134255584 -0.000482171356 -985.320135272281 -0.000001016697 -985.320135138547 0.000000133733 -985.320135816040 -0.000000677493 -985.320135835269 -0.000000019229 -985.320135836845 -0.000000001576 -985.320135837195 -0.000000000351 -985.320135837230 -0.000000000035 -985.320135837205 0.000000000025 -985.320135837 17 9.799351000269e+02 -6.427042038505e+03 2.391499547118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297229. IVT= 308078 IEndB= 308078 NGot= 4160749568 MDV= 3028204000 LenX= 3028204000 LenY= 3028108695 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= 47586 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147004937. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.42D+02 1.27D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.02D+02 2.16D+00. 162 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.10D-01 4.16D-02. 162 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 8.11D-05 6.24D-04. 80 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.63D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.73D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.39D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 734 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.671 -20.741 271.401 26.662 11.984 222.610 465.730 -16.693 488.929 80.193 43.997 429.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5331.900S 2017-05-17T04:54:15.000+02:00 -13.97484 -9.91885 -9.91197 -9.91186 -9.91131 -9.90844 -9.90834 -9.90739 -9.90710 -9.90066 -9.89986 -9.89947 -9.89942 -9.89901 -9.89847 -9.89827 -9.89714 -9.89698 -9.89667 -9.89642 -9.88762 -9.88488 -9.88365 -9.88217 -9.87582 -0.82993 -0.78864 -0.76906 -0.73153 -0.71959 -0.71349 -0.68667 -0.67959 -0.67662 -0.66861 -0.64474 -0.62674 -0.61159 -0.58074 -0.57441 -0.55371 -0.54210 -0.53353 -0.52796 -0.51932 -0.50568 -0.48195 -0.46594 -0.44917 -0.44206 -0.43251 -0.41721 -0.41480 -0.40450 -0.40364 -0.39984 -0.39363 -0.38765 -0.38031 -0.37802 -0.36634 -0.36441 -0.36422 -0.35562 -0.35161 -0.34681 -0.34276 -0.33723 -0.33183 -0.32997 -0.32131 -0.31394 -0.31280 -0.30670 -0.30255 -0.29626 -0.29253 -0.28839 -0.28711 -0.28406 -0.27722 -0.26941 -0.26366 -0.25997 -0.24369 -0.21668 -0.21279 -0.20713 -0.19151 -0.15003 -0.05292 -0.03482 -0.02775 -0.02656 0.00694 0.08301 0.08739 0.09238 0.09658 0.09854 0.10091 0.10585 0.10639 0.11211 0.11446 0.11664 0.12160 0.12899 0.13011 0.13336 0.13719 0.13951 0.14159 0.14522 0.14784 0.15280 0.15630 0.15669 0.16251 0.16362 0.16938 0.17040 0.17946 0.18321 0.18585 0.18745 0.18993 0.19785 0.19876 0.20361 0.20584 0.21022 0.21276 0.21611 0.21862 0.22287 0.22803 0.22881 0.23446 0.23677 0.24218 0.24767 0.25449 0.25886 0.26006 0.26535 0.27380 0.27883 0.28345 0.29022 0.29512 0.29870 0.30185 0.31001 0.31092 0.31508 0.31810 0.32641 0.33097 0.33549 0.33999 0.34229 0.35355 0.35619 0.35807 0.36063 0.36552 0.37046 0.37587 0.38302 0.38445 0.38623 0.39068 0.39546 0.39631 0.40260 0.40921 0.41581 0.41822 0.42153 0.42609 0.42948 0.43326 0.43593 0.44439 0.44783 0.45195 0.45324 0.45771 0.45917 0.46935 0.47938 0.49091 0.49401 0.50238 0.50353 0.51381 0.51770 0.52337 0.53490 0.53786 0.54563 0.55168 0.55402 0.55849 0.57403 0.58023 0.59370 0.60058 0.61192 0.62753 0.63332 0.63688 0.64290 0.65207 0.66524 0.67525 0.68617 0.69172 0.71891 0.73447 0.74318 0.76596 0.78833 0.79758 0.81887 0.83376 0.84694 0.86282 0.86478 0.89024 0.91157 0.91921 0.93335 0.93413 0.94250 0.94714 0.95077 0.96131 0.97030 0.98190 1.00084 1.00762 1.01422 1.01889 1.02364 1.03912 1.04221 1.05105 1.06342 1.09232 1.09443 1.11100 1.11434 1.12464 1.13369 1.13529 1.14089 1.15782 1.17039 1.17833 1.18765 1.19636 1.20944 1.21431 1.21959 1.23145 1.24254 1.26476 1.27433 1.29355 1.30828 1.31304 1.31834 1.33367 1.37020 1.41432 1.46221 1.46681 1.48753 1.50416 1.51311 1.59386 22.31170 22.43663 22.49026 22.52706 22.56988 22.57534 22.58727 22.58955 22.60342 22.61381 22.62513 22.63255 22.65338 22.67879 22.68312 22.68563 22.68617 22.69415 22.70121 22.71614 22.72905 22.77471 22.79862 22.81372 31.57648 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 N C C 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 -0.095039 -0.066504 -0.403734 -0.362764 -0.414987 -0.391306 -0.349749 -0.740800 -0.469736 -0.328613 0.151938 0.165031 0.183780 -0.547959 -0.622148 0.287158 0.340815 -0.403279 -0.391195 -0.366977 -0.442081 -0.256417 -0.258297 -0.256311 -0.237052 0.212785 0.208500 0.186453 0.177257 0.201200 0.211059 0.195290 0.189062 0.204174 0.176268 0.213904 0.216762 0.218940 0.228585 0.194337 0.254818 0.232880 0.219043 0.237220 0.210652 0.224244 0.250235 0.243179 0.230151 0.235276 0.226339 0.226758 0.226624 0.224232 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.095039 0.146282 -0.008781 0.015692 -0.008637 0.001930 0.040423 -0.076513 -0.020581 -0.095733 0.151938 0.165031 0.183780 -0.091696 -0.187253 0.287158 0.340815 -0.153044 -0.148016 -0.136827 -0.206805 -0.030078 -0.031539 -0.029687 -0.012821 0.00000 -2.43441279e-01 -1.37631952e-01 2.84103550e-01 3.00671209e+02 -2.07414707e+01 2.71400743e+02 2.66624519e+01 1.19844298e+01 2.22610124e+02 -5.7395 -5.1087 -0.0007 -0.0005 -0.0002 7.1936 18.0197 23.6841 29.7046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3335 23.6109 29.4556 42.9527 70.3542 81.8770 98.6227 126.5405 144.8238 145.9114 161.3024 175.3549 187.6540 194.8759 222.1984 254.2627 271.8355 302.1950 314.4979 321.2387 341.5661 362.8378 376.3249 398.6957 423.6108 438.6322 446.6688 457.8906 474.4403 496.5205 510.4471 531.2273 537.7897 582.4570 590.6980 619.1485 629.7001 658.4022 680.0482 719.4879 729.2295 742.6078 762.3422 769.1311 772.4704 775.1960 798.9402 807.6206 822.8370 854.5035 864.1186 871.7465 879.7302 883.4259 892.9892 918.5845 920.1856 946.9126 951.7799 971.4146 972.9362 983.5195 986.2761 992.7735 1008.6786 1023.8983 1031.6228 1036.4454 1039.0411 1056.6990 1070.8307 1080.7945 1089.9293 1106.4119 1108.1793 1115.9179 1148.7608 1154.2044 1163.3780 1165.5581 1172.8329 1173.7244 1176.8057 1183.4297 1194.2233 1217.8919 1223.5529 1238.1509 1256.8164 1259.9692 1265.8820 1279.7346 1286.2484 1288.3917 1297.7391 1309.1863 1326.2462 1335.8611 1338.0810 1344.4017 1351.2684 1352.4015 1357.8655 1363.1144 1373.1239 1375.7088 1376.7703 1381.2532 1428.1904 1439.2022 1447.9300 1449.9906 1456.8660 1457.7526 1466.8491 1469.9892 1470.6551 1472.7620 1480.9204 1483.5242 1483.7013 1489.1183 1576.3175 1582.5624 1603.8074 1609.7009 1633.7946 2835.2804 2846.2820 2958.1855 2958.6269 2969.9450 2974.4181 2979.1193 2982.5799 2983.8322 2990.5601 3011.3758 3017.0451 3027.5948 3032.0774 3042.6982 3044.0530 3052.5875 3062.2316 3068.7744 3077.7248 3081.9220 3106.9516 3114.4131 3125.8428 3126.0612 3139.9184 3141.2427 3159.5160 3160.0024 3.2342 4.3479 4.1827 4.3704 3.5138 3.8775 3.6487 3.2127 2.6428 2.8518 3.8634 1.2582 2.7010 2.0312 2.4772 3.2643 3.3247 3.1436 2.6286 2.5919 3.2361 2.6934 2.6534 2.6057 3.5125 2.6987 3.3919 2.8847 3.8152 3.3023 2.4247 4.0197 3.7346 3.3167 3.0801 2.2296 5.0611 4.4969 4.5776 3.0416 3.3613 2.0577 1.5757 1.5125 2.3343 1.9305 2.6622 1.8056 1.8845 2.3825 1.3555 1.5163 1.4517 1.5040 2.3497 2.1808 2.4450 1.4956 1.4000 2.0383 1.8107 1.3286 1.3179 1.6646 2.1784 2.5863 2.7747 2.4091 2.2478 2.2596 2.3495 1.7145 1.8134 2.1344 2.0695 2.1815 2.0379 2.3742 1.5857 1.4429 1.0682 1.1214 1.3198 1.5714 1.8704 1.6950 1.5237 1.5939 1.5984 1.2342 1.3264 1.2499 1.4257 1.4129 1.4260 1.4860 1.5372 1.4122 1.3491 1.3647 2.0226 1.4471 1.8223 1.3927 1.2794 2.7462 6.6136 1.3087 2.2478 2.2894 1.1746 1.0898 1.0877 1.0819 1.0737 1.0688 1.1318 1.0852 2.4577 1.7819 1.2859 1.0785 6.5329 6.7495 6.1227 6.4493 8.1953 1.0716 1.0701 1.0612 1.0671 1.0776 1.0608 1.0377 1.0638 1.0617 1.0667 1.0957 1.0869 1.0907 1.0922 1.1032 1.1012 1.1034 1.0903 1.0992 1.0908 1.0986 1.0876 1.0868 1.0869 1.0876 1.0939 1.0932 1.1007 1.1008 0.0006 0.0014 0.0021 0.0048 0.0102 0.0153 0.0209 0.0303 0.0327 0.0358 0.0592 0.0228 0.0560 0.0454 0.0721 0.1243 0.1447 0.1691 0.1532 0.1576 0.2224 0.2089 0.2214 0.2440 0.3714 0.3059 0.3987 0.3563 0.5060 0.4797 0.3722 0.6684 0.6364 0.6629 0.6332 0.5036 1.1824 1.1485 1.2473 0.9277 1.0532 0.6686 0.5395 0.5272 0.8207 0.6835 1.0012 0.6939 0.7517 1.0250 0.5963 0.6789 0.6619 0.6916 1.1039 1.0842 1.2198 0.7901 0.7472 1.1333 1.0099 0.7572 0.7553 0.9666 1.3059 1.5975 1.7399 1.5247 1.4298 1.4865 1.5873 1.1800 1.2692 1.5394 1.4974 1.6005 1.5845 1.8635 1.2645 1.1549 0.8657 0.9102 1.0768 1.2967 1.5716 1.4813 1.3440 1.4396 1.4876 1.1544 1.2523 1.2061 1.3897 1.3819 1.4149 1.5006 1.5931 1.4848 1.4232 1.4533 2.1759 1.5594 1.9797 1.5246 1.4212 3.0622 7.3861 1.4711 2.7013 2.7940 1.4508 1.3500 1.3602 1.3545 1.3611 1.3608 1.4422 1.3869 3.1757 2.3106 1.6679 1.4090 9.5641 9.9596 9.2789 9.8458 12.8886 5.0757 5.1076 5.4714 5.5036 5.6002 5.5294 5.4264 5.5756 5.5695 5.6209 5.8540 5.8289 5.8906 5.9162 6.0174 6.0120 6.0577 6.0239 6.0990 6.0875 6.1482 6.1858 6.2107 6.2570 6.2619 6.3542 6.3556 6.4736 6.4762 0.0767 0.0177 0.0609 0.0811 0.1098 0.0876 0.0544 0.2932 0.8578 0.3453 1.9762 0.3717 0.6937 0.9093 0.8254 2.8752 0.4945 2.7896 0.4708 0.6493 0.4650 2.2671 1.9300 3.8929 2.4315 6.4127 0.7407 2.3221 1.9843 7.1486 2.6472 3.7094 0.8533 0.8543 9.4484 6.3115 9.1489 0.3700 2.0266 2.3193 15.9818 18.5554 36.0384 4.3118 21.0687 68.9476 1.8344 1.6952 2.8142 8.5865 3.5252 5.0602 0.6554 4.2682 10.0709 1.1062 0.6447 0.1271 5.5224 5.4071 2.5846 0.2317 0.1077 22.0502 18.6837 10.6627 5.5991 26.9455 3.1948 2.7259 19.2153 10.1651 1.7215 13.2638 20.0434 6.4772 45.4141 31.4202 1.0265 3.4145 0.7376 1.1053 1.5931 0.8599 0.7050 1.7171 0.6830 7.6318 2.7835 7.2384 2.4020 0.2885 6.4061 3.3139 6.3253 10.5593 1.0060 4.4352 24.8443 3.1617 1.1087 4.3809 4.2444 10.7803 21.3892 10.7453 0.4064 11.4952 9.7764 1.8499 11.8109 5.4204 1.4501 11.6348 13.7343 5.4119 11.2346 3.6898 9.1254 18.8345 16.2474 2.0315 1.5863 0.7354 1.3583 1.5002 3.2440 47.3665 132.3092 30.2566 16.2508 9.9159 31.8916 32.5602 18.4283 46.7525 52.1114 42.0584 23.2710 80.4763 40.5643 18.6232 29.8303 89.0914 4.9588 46.4346 34.2709 43.8204 13.8278 8.1592 3.3293 4.2792 25.3628 30.9011 45.6420 22.5549 7 6 6 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 0.01 -0.01 -0.02 0.02 0.13 -0.02 0.02 0.11 -0.10 0.00 -0.14 0.05 0.01 -0.03 -0.03 0.00 -0.17 -0.03 0.02 0.03 0.01 0.03 0.20 0.13 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.01 -0.01 0.01 -0.03 -0.04 0.02 -0.04 -0.06 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 0.03 0.02 0.02 -0.05 0.00 0.01 0.02 0.00 0.00 -0.02 -0.04 -0.03 0.06 0.03 0.03 -0.06 -0.01 0.01 0.06 0.02 0.02 -0.05 -0.03 -0.01 0.08 0.03 0.21 -0.09 0.02 0.08 -0.22 0.03 0.21 -0.10 0.00 -0.12 0.17 -0.01 -0.24 0.04 0.01 -0.05 -0.10 0.01 0.00 0.09 -0.02 -0.27 0.03 -0.01 -0.21 -0.15 0.03 0.02 0.09 0.02 0.10 0.00 0.05 0.31 0.13 0.01 0.14 0.21 0.03 0.22 0.17 -0.02 -0.07 -0.02 0.01 -0.02 -0.08 0.01 -0.02 -0.05 -0.04 -0.06 0.01 -0.03 -0.03 0.05 -0.05 -0.07 0.04 -0.03 -0.07 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