Gaussian 09 GINC-KIMIK2022 CBGUSER 000075665 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.13186099999984 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6944.inp" -scrdir="/scratch/" chk=000075665.chk nprocshared=4 mem=7GB #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 000075665 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 12 13 14 9 12 21 22 10 13 23 24 11 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 18 39 40 19 41 42 20 43 44 45 46 47 48 49 50 51 52 53 1.6186 1.6203 1.6206 1.5024 1.4208 1.4174 1.4175 1.527 1.5221 1.0972 1.0973 1.5271 1.5221 1.097 1.0973 1.5271 1.522 1.0972 1.0973 1.5284 1.0969 1.0968 1.5284 1.0969 1.0968 1.5284 1.0969 1.0968 1.0951 1.0946 1.0946 1.095 1.0943 1.0944 1.5203 1.0963 1.0962 1.5205 1.0961 1.0963 1.5204 1.0962 1.0962 1.0947 1.0947 1.0945 1.0947 1.0947 1.0944 1.0947 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 9 9 12 12 21 10 10 10 13 13 23 11 11 11 14 14 25 6 6 6 15 15 27 7 7 7 16 16 29 8 8 8 17 17 31 2 2 2 6 6 33 3 3 3 7 7 35 4 4 4 8 8 37 9 9 9 18 18 39 10 10 10 19 19 41 11 11 11 20 20 43 15 15 15 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 1 1 1 1 1 1 2 3 4 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 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 12 13 14 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 102.8459 104.4839 114.6801 104.4536 114.6142 114.4061 118.332 118.4383 120.1447 111.6741 110.2737 110.2618 109.3829 109.2146 105.8605 111.6709 110.285 110.2383 109.4326 109.1733 105.8681 111.6751 110.271 110.2481 109.4079 109.196 105.87 111.3418 109.5057 109.637 109.476 109.6642 107.1203 111.3379 109.5042 109.6403 109.4716 109.6722 107.119 111.3367 109.5042 109.6441 109.4745 109.6689 107.1167 108.8581 108.802 109.4136 110.5517 110.5657 108.6208 108.8565 109.4063 108.9463 110.5517 110.4874 108.567 108.8624 109.4436 109.5159 110.2795 110.2522 108.4733 111.4992 109.8405 109.889 109.2325 109.0563 107.2209 111.4932 109.8469 109.8925 109.2328 109.0531 107.22 111.4943 109.8433 109.8978 109.2283 109.0543 107.2206 111.0089 110.9914 110.262 108.31 108.0772 108.0851 111.0095 110.9953 110.2583 108.3106 108.077 108.0839 111.0081 110.9909 110.2675 108.3067 108.0762 108.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 12 12 12 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 13 13 13 14 14 14 6 33 34 7 35 36 8 37 38 15 27 28 15 27 28 15 27 28 2 33 34 2 33 34 2 33 34 16 29 30 16 29 30 16 29 30 3 35 36 3 35 36 3 35 36 17 31 32 17 31 32 17 31 32 4 37 38 4 37 38 4 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -174.906 -66.0426 59.999 174.8567 65.9704 -60.0053 -53.7881 53.8927 179.9988 179.9967 -59.4615 59.0689 -179.9973 -59.0921 59.4537 -179.9969 -59.398 59.3937 -178.2725 -57.0636 60.1933 59.8895 -178.9016 -61.6446 -56.6571 64.5519 -178.1912 179.3684 59.9103 -60.4132 -58.2815 -177.7396 61.9369 57.1496 -62.3084 177.368 -178.2807 -57.0808 60.1756 59.8123 -178.9878 -61.7314 -56.7362 64.4637 -178.2799 179.3678 59.1681 -61.037 -58.2354 -178.4352 61.3598 57.2094 -62.9904 176.8045 -178.2812 -57.0785 60.1774 59.8502 -178.9472 -61.6913 -56.6982 64.5045 -178.2396 179.3686 59.2856 -60.4762 -58.2666 -178.3496 61.8886 57.1794 -62.9036 177.3345 178.6202 -60.148 57.5777 57.3939 178.6257 -63.6486 -59.8615 61.3703 179.096 178.6111 -60.1564 57.5742 57.3922 178.6247 -63.6447 -59.8637 61.3688 179.0994 178.6163 -60.1587 57.5736 57.3962 178.6213 -63.6464 -59.8567 61.3684 179.1007 -60.3394 60.1784 179.9188 178.0755 -61.4067 58.3337 61.1877 -178.2946 -58.5541 -60.3404 60.1811 179.9201 178.0701 -61.4084 58.3306 61.185 -178.2935 -58.5545 -60.3379 60.1747 179.9185 178.0796 -61.4078 58.3359 61.1956 -178.2918 -58.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 318 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 53 53 53 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= 18145 NPrTT= 88089 LenC2= 14323 LenP2D= 41548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.31D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00163 0.00312 0.00368 0.00391 0.00400 0.00405 0.00412 0.00456 0.00474 0.00488 0.00493 0.00496 0.00604 0.00873 0.01452 0.02879 0.03031 0.03490 0.03554 0.03562 0.03572 0.03575 0.03585 0.03630 0.03684 0.03707 0.04704 0.04851 0.04854 0.04867 0.04882 0.04887 0.04915 0.04918 0.04953 0.05345 0.05546 0.05556 0.05557 0.05569 0.05606 0.05608 0.05613 0.05657 0.05670 0.05731 0.06226 0.08173 0.08231 0.08262 0.08358 0.08361 0.08395 0.08407 0.08431 0.08496 0.09952 0.11191 0.11268 0.11418 0.12094 0.12109 0.12201 0.12212 0.12236 0.12252 0.12255 0.12347 0.12628 0.12734 0.13110 0.13554 0.13657 0.14707 0.15676 0.15977 0.15998 0.16000 0.16003 0.16003 0.16005 0.16022 0.16069 0.16306 0.19434 0.20822 0.21097 0.21833 0.21886 0.21899 0.21911 0.21941 0.21954 0.21977 0.22163 0.22271 0.22417 0.22732 0.24950 0.25918 0.29568 0.29583 0.29607 0.29733 0.29823 0.29903 0.30158 0.30181 0.30325 0.30340 0.30429 0.31599 0.33863 0.33984 0.33986 0.33997 0.34011 0.34025 0.34028 0.34032 0.34036 0.34042 0.34057 0.34066 0.34096 0.34099 0.34099 0.34104 0.34111 0.34126 0.34219 0.34239 0.34267 0.34272 0.34275 0.34278 0.34282 0.34283 0.34296 0.34300 0.34310 0.34314 0.34330 0.34456 0.37022 0.37236 0.40953 0.42586 0.43414 0.46252 0.47675 0.71375 RFO step: Lambda=-1.90575015D-07. 1 2 3 0.00204884 0.00000130 0.00000000 0.00000065 0.00000010 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 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 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 3.26560 3.26630 3.26873 2.99611 2.82749 2.82717 2.82603 2.92441 2.88777 2.09170 2.09115 2.92428 2.88789 2.09120 2.09178 2.92403 2.88914 2.09126 2.09150 2.92167 2.09710 2.09774 2.92167 2.09779 2.09706 2.92199 2.09759 2.09776 2.09084 2.09399 2.09430 2.09075 2.09199 2.09197 2.91726 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1.85624 1.96520 1.91359 1.91655 1.90442 1.90436 1.85649 1.85673 1.90360 1.90749 1.95165 1.94511 1.89831 1.85612 1.90936 1.90316 1.94496 1.95164 1.89770 1.85350 1.90264 1.90379 1.95019 1.95132 1.90105 1.96820 1.90552 1.90523 1.91306 1.91309 1.85530 1.96841 1.90533 1.90548 1.91302 1.91293 1.85521 1.96884 1.90508 1.90493 1.91330 1.91305 1.85515 1.93749 1.93800 1.94454 1.87838 1.88143 1.88125 1.93802 1.93758 1.94438 1.87845 1.88123 1.88145 1.93761 1.93802 1.94456 1.87862 1.88114 1.88113 2.69530 -1.70442 0.48521 -2.71938 1.67787 -0.51097 -0.91529 0.86707 3.11791 -3.05867 -0.95089 1.12239 3.10272 -1.07785 0.99553 -3.13431 -1.03063 1.04324 3.13263 -1.02510 1.00735 1.01442 3.13988 -1.11086 -1.03960 1.08586 3.11831 3.12314 1.04654 -1.08237 -1.03359 -3.11018 1.04409 0.99980 -1.07680 3.07747 -3.13188 -1.00702 1.02540 1.03984 -3.11848 -1.08607 -1.01368 1.11119 -3.13958 -3.12655 1.07715 -1.05087 -1.00265 -3.08214 1.07303 1.03015 -1.04934 3.10584 3.12882 -1.03067 1.00310 1.01056 3.13425 -1.11516 -1.04158 1.08212 3.11589 3.10525 1.03261 -1.10329 -1.04909 -3.12173 1.02556 0.98098 -1.09166 3.05563 3.13820 -1.01398 1.00737 1.00855 3.13955 -1.12229 -1.01316 1.11784 3.13919 -3.14157 -1.01061 1.01067 1.01033 3.14129 -1.12062 -1.01146 1.11950 3.14078 3.12801 -1.02375 0.99701 0.99912 3.13054 -1.13188 -1.02256 1.10886 3.12962 -1.04301 1.04586 -3.14011 3.11342 -1.08089 1.01633 1.08338 -3.11092 -1.01371 -1.04694 1.04209 3.13916 3.10962 -1.08454 1.01253 1.07980 -3.11435 -1.01729 -1.04843 1.04085 3.13794 3.10796 -1.08594 1.01114 1.07799 -3.11591 -1.01883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.009822 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.301465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 12 13 14 9 12 21 22 10 13 23 24 11 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 18 39 40 19 41 42 20 43 44 45 46 47 48 49 50 51 52 53 1.7281 1.7285 1.7297 1.5855 1.4962 1.4961 1.4955 1.5475 1.5281 1.1069 1.1066 1.5475 1.5282 1.1066 1.1069 1.5473 1.5289 1.1066 1.1068 1.5461 1.1097 1.1101 1.5461 1.1101 1.1097 1.5463 1.11 1.1101 1.1064 1.1081 1.1083 1.1064 1.107 1.107 1.5437 1.109 1.1089 1.5437 1.1089 1.109 1.5437 1.1088 1.1089 1.1063 1.1064 1.1054 1.1064 1.1063 1.1054 1.1064 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 9 9 9 12 12 21 10 10 10 13 13 23 11 11 11 14 14 25 6 6 6 15 15 27 7 7 7 16 16 29 8 8 8 17 17 31 2 2 2 6 6 33 3 3 3 7 7 35 4 4 4 8 8 37 9 9 9 18 18 39 10 10 10 19 19 41 11 11 11 20 20 43 15 15 15 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 1 1 1 1 1 1 2 3 4 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 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 12 13 14 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 97.2824 105.2867 117.6145 105.1236 117.7483 111.9419 117.0762 117.1389 119.4041 111.6055 110.007 110.0575 109.1913 108.8365 107.0239 111.6473 110.0617 109.9946 108.8346 109.1773 107.0036 111.8867 110.0677 109.9617 109.0109 108.8236 106.9541 112.6793 109.5998 109.747 109.1753 109.0839 106.3548 112.6686 109.7309 109.616 109.0788 109.1926 106.3537 112.5974 109.6407 109.8106 109.1155 109.1115 106.3691 106.3833 109.0705 109.2926 111.8222 111.4442 108.7621 106.3457 109.3944 109.0513 111.4345 111.8217 108.7307 106.1972 109.0127 109.0784 111.739 111.8023 108.9224 112.7698 109.1782 109.162 109.6106 109.6117 106.2999 112.7812 109.1667 109.1767 109.6076 109.6046 106.2944 112.8071 109.1525 109.1441 109.6236 109.6099 106.2921 111.0092 111.0395 111.4143 107.6232 107.7981 107.7884 111.0405 111.0133 111.4059 107.6269 107.787 107.7993 111.0175 111.0411 111.4151 107.6368 107.7811 107.7806 -DE/DX = 0.0|-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 = 0.0001|-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 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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 12 12 12 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 13 13 13 14 14 14 6 33 34 7 35 36 8 37 38 15 27 28 15 27 28 15 27 28 2 33 34 2 33 34 2 33 34 16 29 30 16 29 30 16 29 30 3 35 36 3 35 36 3 35 36 17 31 32 17 31 32 17 31 32 4 37 38 4 37 38 4 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 154.3555 -97.7298 27.7312 -155.767 96.1818 -29.2373 -52.4328 49.6891 178.6531 -175.2694 -54.4993 64.2893 177.6911 -61.8453 56.9536 -179.5803 -59.0473 59.7759 179.4749 -58.7437 57.7054 58.1109 179.8923 -63.6586 -59.5754 62.206 178.6551 178.9357 59.9514 -62.0212 -59.2282 -178.2125 59.8148 57.277 -61.7072 176.3201 -179.4366 -57.6924 58.7555 59.5855 -178.6703 -62.2224 -58.0709 63.6733 -179.8788 -179.1386 61.7237 -60.2012 -57.449 -176.5867 61.4885 59.0231 -60.1146 177.9605 179.2654 -59.0559 57.471 57.8999 179.5785 -63.8946 -59.6798 61.9988 178.5258 177.9235 59.1701 -63.2088 -60.103 -178.8564 58.7648 56.212 -62.5414 175.0797 179.815 -58.0868 57.727 57.7936 179.8917 -64.2944 -58.0408 64.0573 179.8711 -180.0004 -57.9066 57.9025 57.8868 179.9807 -64.2103 -57.9532 64.1407 179.9498 179.2179 -58.6606 57.1198 57.2415 179.3631 -64.8566 -58.5923 63.5293 179.3096 -59.744 59.9394 -179.8982 178.4017 -61.9149 58.2475 62.0905 -178.2262 -58.0638 -60.0013 59.6901 179.843 178.1534 -62.1552 57.9977 61.8545 -178.4541 -58.3012 -60.0689 59.6382 179.7924 178.075 -62.2179 57.9363 61.7667 -178.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13186099999984 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2506314 0.1179122 0.0872625 -9.95647 -9.95339 -9.95286 -9.89611 -9.89506 -9.89230 -9.89195 -9.89121 -9.89089 -9.89068 -9.88771 -9.88764 -9.88001 -9.87674 -9.87673 -6.49238 -4.70838 -4.70774 -4.70739 -1.04013 -0.97606 -0.96979 -0.90108 -0.74423 -0.73944 -0.73639 -0.70295 -0.69169 -0.68582 -0.64045 -0.62543 -0.61363 -0.56234 -0.55515 -0.54360 -0.53333 -0.52652 -0.52568 -0.51735 -0.48965 -0.48404 -0.45644 -0.44837 -0.44266 -0.41810 -0.41649 -0.40748 -0.40037 -0.39517 -0.39295 -0.38165 -0.37885 -0.37405 -0.36543 -0.36260 -0.35446 -0.35208 -0.34289 -0.34246 -0.33074 -0.31646 -0.31309 -0.30709 -0.30432 -0.30236 -0.29936 -0.29842 -0.29528 -0.29421 -0.28816 -0.28683 -0.28397 -0.28289 -0.28273 -0.27603 -0.26035 -0.25896 -0.25517 -0.23687 -0.23570 -0.00091 0.04444 0.06214 0.06779 0.08231 0.08245 0.08592 0.08933 0.09040 0.09536 0.10656 0.11049 0.11223 0.11566 0.12047 0.12628 0.13825 0.13920 0.14061 0.14130 0.14802 0.14905 0.15358 0.15964 0.16008 0.16054 0.17026 0.17758 0.17906 0.17970 0.18102 0.18311 0.18384 0.18721 0.18833 0.18975 0.19616 0.19736 0.19960 0.20285 0.20806 0.21192 0.21755 0.22389 0.22673 0.23912 0.24132 0.24304 0.24542 0.24715 0.25054 0.25238 0.25606 0.26246 0.26614 0.26972 0.27319 0.27341 0.29392 0.29488 0.29814 0.29892 0.30252 0.30435 0.30791 0.31484 0.32107 0.32458 0.32948 0.33713 0.34200 0.34641 0.34955 0.36648 0.36807 0.37453 0.38030 0.41239 0.42494 0.43262 0.43522 0.43907 0.44112 0.45486 0.45854 0.46786 0.47027 0.48393 0.49997 0.50366 0.50423 0.51120 0.51270 0.51623 0.51768 0.51998 0.55482 0.58170 0.58601 0.61382 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0.11835 0.43974 0.31803 0.36003 0.46525 -0.22359 -0.06679 0.19789 -0.44387 -1.02972 -0.94368 0.67301 -0.58871 0.28228 -0.51908 0.80023 -0.00153 0.56386 -0.03625 -0.03294 -0.55416 0.13721 0.15220 -0.06518 0.01645 -0.04468 -0.03273 0.36143 0.11649 0.08785 0.02273 -0.27097 -0.20530 0.22186 0.12430 0.09513 -0.10914 -0.08626 -0.00659 0.01109 -0.00806 -0.02910 -0.00319 0.00289 -0.01125 -0.00492 0.03364 -0.04451 -0.00553 -0.01061 0.06306 -0.00556 -0.07907 -0.00129 -0.07871 -0.06988 0.00527 0.04281 -0.01217 0.00254 0.00346 -0.00124 -0.00282 -0.00167 0.00205 -0.00121 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00001 -0.00011 -0.00008 0.00000 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00016 0.00000 -0.00017 0.00016 0.01834 0.01751 -0.00038 0.02969 0.04817 -0.00047 -0.03847 0.07089 -0.00029 0.04451 0.07503 0.00024 0.01449 -0.02977 0.00119 -0.01918 0.00019 -0.00004 -0.00022 -0.00014 -0.00062 -0.00163 0.00508 0.00092 -0.03141 -0.02154 0.00072 -0.18238 -0.04407 0.00049 0.02283 -0.00483 0.00098 0.04980 -0.03515 0.01202 0.04685 -0.08955 -0.00386 0.00884 0.06319 -0.00236 -0.02324 0.07892 0.00286 0.06592 0.12114 0.00332 0.01009 -0.00547 -0.01811 0.02479 0.00122 0.04388 0.00085 0.00868 0.00058 -0.00953 0.01208 0.00195 -0.00002 0.02126 0.01786 -0.00900 0.00082 0.01007 0.01341 0.01115 -0.00059 -0.01451 0.00056 -0.00953 0.04688 0.01207 0.00223 0.03724 0.03962 0.00518 0.01580 0.01126 0.00957 0.02047 0.02271 0.01783 -0.02432 -0.06426 0.01890 -0.03796 -0.03599 -0.00860 -0.00225 0.00061 -0.00425 0.02718 0.01379 0.07025 -0.04760 0.00180 -0.00062 -0.00983 0.01479 -0.00035 0.00409 0.00201 0.02428 -0.01429 0.01738 0.01566 -0.02620 0.00128 -0.00079 -0.00927 -0.00047 0.00353 0.00182 0.03197 -0.05372 -0.00127 -0.01130 -0.08765 -0.01805 0.00515 -0.05664 -0.04053 -0.00533 -0.03030 0.00522 -0.05908 0.01417 0.00050 0.03079 -0.04712 0.04685 0.00407 0.04295 0.05419 0.00281 -0.00924 -0.00215 -0.00072 -0.02720 -0.00008 -0.00119 0.00267 -0.01002 0.01685 0.03779 -0.00107 0.00559 0.03276 -0.00132 0.00359 -0.02642 -0.02967 0.02233 -0.00567 0.01026 0.01724 0.00061 -0.13177 -0.00215 -0.06008 0.00041 -0.02607 0.00174 -0.10394 0.01813 0.00271 -0.10002 0.04405 -0.00512 0.13373 -0.00171 -0.14640 -0.00072 0.02275 0.21656 -0.00790 -0.00408 0.06053 0.01220 -0.00569 0.05081 -0.00130 -0.00709 0.00584 0.07243 -0.02962 0.05899 -0.01880 -0.72368 0.65623 -0.00511 0.26310 -0.00925 0.05616 0.40237 -0.04920 0.02731 -0.08815 0.03206 -0.28941 0.06892 0.07108 0.04242 -0.09684 -0.51571 -0.29121 0.50638 -0.00167 -0.31664 0.00384 0.24021 -0.15547 -0.27406 -0.07161 0.10441 -0.00319 0.01116 0.00001 0.01766 0.01949 0.00042 0.00080 0.00000 0.00531 -0.00891 0.01141 0.00052 0.00149 -0.00798 0.00054 0.00601 0.00023 0.00572 0.00509 -0.00015 -0.00287 0.00001 -0.00004 -0.00046 0.00069 -0.00014 0.00125 -0.00096 0.00099 0.00006 0.00004 -0.00009 -0.00009 0.00004 0.00041 -0.00005 -0.00006 0.00088 0.00070 -0.00003 -0.00003 -0.00041 0.00001 0.00000 -0.00001 -0.00001 0.00317 -0.00001 -0.00001 0.00088 -0.00020 -0.00001 -0.00028 0.00088 -0.00006 -0.00008 -0.00164 -0.00361 -0.00283 0.00009 0.00149 0.00515 -0.00010 -0.00729 0.01149 -0.00002 0.00968 0.01878 0.00007 0.00809 -0.01507 0.00062 -0.01053 -0.00064 0.00007 -0.00024 0.00099 -0.00016 -0.00038 0.00017 0.00041 -0.01472 -0.01782 0.00041 -0.10801 -0.02623 0.00034 0.01069 -0.00308 0.00069 0.03021 -0.02769 0.00937 0.03622 -0.07975 -0.00367 0.00882 0.06129 -0.00216 -0.04081 0.05040 0.00122 0.05455 0.09741 0.00124 0.00922 -0.00527 -0.01692 0.03423 0.00086 0.04808 0.00100 0.01562 0.00102 -0.02707 0.04228 0.05228 0.00010 0.22577 0.19171 -0.34597 0.01278 0.21909 -0.05600 0.13615 -0.00676 -0.19162 0.00459 0.04471 0.43943 -0.12232 0.03101 0.54617 0.55851 0.10106 0.41463 0.26845 0.19294 0.36826 0.43259 0.00712 -0.16731 -0.29964 0.06090 -0.36913 -0.49640 -0.14073 0.00801 0.00394 0.13970 0.67865 0.20073 1.16456 -0.48426 0.01343 -0.03212 0.09892 0.50741 -0.02047 -0.30733 0.08420 0.26033 0.09922 0.62809 -0.14380 -0.34333 -0.51830 0.00249 -0.03176 -0.03224 0.09819 0.01960 0.14810 -0.24534 -0.04895 -0.15037 -0.66882 -0.15880 0.04739 -0.64480 -0.15378 -0.04899 -0.26439 0.04140 -0.52584 0.14919 0.00107 0.24656 -0.38427 0.32872 0.03183 0.46388 0.69957 0.07185 -0.32714 -0.15158 0.03629 -0.36163 0.00952 0.05302 -0.03316 -0.02632 -0.00432 0.94607 -0.02853 0.05240 0.17636 0.13745 0.00492 -0.10869 -0.40689 0.18204 -0.02306 0.54455 0.28432 -0.00512 -0.66040 0.00360 -0.12391 0.01035 -0.22198 -0.01041 0.43445 -0.23442 -0.01596 0.57344 -0.12225 0.02831 -0.65459 0.00345 0.73900 0.00188 -0.00879 -0.76421 0.07537 0.00063 0.01303 0.03510 -0.00910 -0.08721 0.00138 0.01453 -0.02428 -0.23308 -0.06586 -0.20198 0.04008 1.34086 -1.31185 0.00919 -0.55329 0.01527 -0.12974 -0.87782 0.09256 -0.06081 0.19178 -0.05260 0.71545 -0.16639 -0.16912 -0.09636 0.23975 1.20433 0.41526 -0.68975 -0.02183 0.24321 -0.01050 0.00475 0.04015 0.06308 -0.18654 0.19783 -0.00255 -0.03354 -0.00108 -0.07916 -0.05000 0.02329 -0.02324 0.00061 -0.06388 0.04683 -0.05987 -0.00259 -0.00812 0.04217 -0.00289 -0.04076 -0.00182 -0.04514 -0.07630 0.00261 0.06213 -0.03648 -0.00002 -0.00038 -0.01126 0.00233 -0.00901 0.00148 -0.01237 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0568 -3.6328 2.5695 4.4501 -115.3523 -135.5201 -145.4279 0.5310 -0.2526 5.3042 16.7478 -3.4200 -13.3278 0.5310 -0.2526 5.3042 -2.8634 -19.6912 32.1633 1.3460 28.7703 3.9987 0.4605 -16.6139 8.8355 -0.2051 -11621.6389 -5055.7015 -898.0186 2.1611 -3.4213 10.9046 115.9482 -2.8589 70.7633 -2669.4326 -2026.5341 -1031.7184 5.7541 -4.6490 3.0768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.13186099999984 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1804646 0.1204535 0.0790812 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= 252 253 253 253 253 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18145 NPrTT= 88089 LenC2= 13730 LenP2D= 39416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 245 245 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1231.46474004485 -1231.47484490840 -0.010104863549 -1231.96712340049 -0.492278492092 -1229.37267444877 2.594448951721 -1231.99329084668 -2.620616397910 -1232.23101404285 -0.237723196172 -1232.23627017784 -0.005256134984 -1232.23795533363 -0.001685155791 -1232.23800263293 -0.000047299306 -1232.23800542720 -0.000002794264 -1232.23798735681 0.000018070387 -1232.23798765415 -0.000000297344 -1232.23798765679 -0.000000002638 -1232.23798769513 -0.000000038336 -1232.23798769673 -0.000000001606 -1232.23798769678 -0.000000000053 -1232.23798769688 -0.000000000093 -1232.23798770 17 1.228508724125e+03 -6.480759507033e+03 2.223904019576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23362912e-02 -1.42925529e+00 1.01093443e+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 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000660659 0.010405778 0.002517989 -0.004423701 0.009774553 0.053294462 0.001445828 0.010334766 0.053244406 0.000540369 -0.033861115 -0.039253312 -0.001200221 0.043971905 -0.071718036 0.006124711 0.000058489 -0.000964830 -0.005839409 -0.000348759 -0.001037200 -0.000198786 0.004943648 -0.001273987 0.003978649 0.002279087 0.005020118 -0.004112878 0.001487062 0.005278245 0.000411546 0.001283895 -0.007063798 -0.028573686 0.001042181 -0.004077323 0.030094172 0.002543117 -0.004990752 0.000376300 -0.027837928 0.014399459 -0.001162001 -0.001353764 -0.003908104 0.001309181 -0.001078522 -0.004042318 -0.000169320 0.000460422 0.004389515 -0.005423908 0.000326911 0.002870758 0.005368294 0.000790332 0.002820789 0.000170834 -0.006056260 -0.000412884 0.001543669 -0.005017134 0.004528409 0.000907094 0.006282583 0.000375713 -0.001336043 0.006358111 0.000405550 -0.001218641 -0.005075414 0.004534261 -0.005929286 -0.000044709 -0.002976391 0.005908417 0.000146234 -0.003042920 -0.002359590 0.004050709 -0.006441140 -0.002019388 -0.007315333 -0.003204566 0.002029832 -0.007302477 -0.003449103 0.002421801 0.004164437 -0.006198266 0.005930419 0.000468665 0.005606729 -0.005956935 -0.000175575 0.005600795 -0.003659548 0.004060762 -0.007549287 -0.003024349 -0.009449513 -0.004496564 0.003619380 -0.009428582 -0.004459308 0.003400579 0.004230985 -0.007784438 0.006679000 0.000278459 0.007855200 -0.006615631 0.000136028 0.007903855 0.002831450 -0.003709683 0.006446912 0.002712578 0.006711311 0.003106907 -0.002345523 0.006755672 0.003295937 -0.003257246 -0.003765859 0.006264524 -0.005501346 -0.000055613 -0.005639750 0.005338237 0.000873026 -0.005783407 -0.002326835 0.003758229 -0.005709917 -0.002065383 -0.006523945 -0.002853907 -0.006944235 0.000778263 0.003736174 0.001805121 -0.006564191 -0.002861862 0.002607206 0.003716908 -0.005707132 0.006946810 0.000630386 0.003864847 0.005407364 0.000239251 0.004841760 -0.005309195 -0.000484571 0.005219055 0.000403582 -0.007893216 -0.000521869 0.071718036 0.011527840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1232.28018018470 -1232.28024392776 -0.000063743066 -1232.28057108248 -0.000327154718 -1232.28053912532 0.000031957157 -1232.28057265003 -0.000033524708 -1232.28057435674 -0.000001706709 -1232.28057447153 -0.000000114792 -1232.28057447656 -0.000000005026 -1232.28057447669 -0.000000000128 -1232.28057447674 -0.000000000058 -1232.28057448 10 1.226505734940e+03 -6.331117849827e+03 2.150893861094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.509143 -18.789854 -18.789652 -18.787586 -18.744023 -9.954128 -9.953626 -9.951769 -9.897152 -9.896701 -9.896478 -9.896320 -9.896028 -9.895667 -9.893500 -9.893271 -9.892963 -9.883022 -9.882367 -9.882111 -6.478190 -4.694792 -4.694199 -4.694000 -0.976366 -0.926856 -0.923918 -0.875343 -0.731591 -0.728078 -0.727581 -0.687915 -0.679238 -0.677657 -0.624651 -0.610041 -0.605352 -0.554742 -0.543571 -0.538758 -0.524303 -0.520377 -0.520155 -0.512610 -0.462430 -0.452680 -0.436853 -0.436186 -0.433939 -0.404086 -0.402771 -0.398640 -0.394678 -0.382116 -0.380024 -0.375800 -0.373155 -0.366719 -0.363262 -0.351575 -0.349834 -0.347253 -0.337326 -0.332705 -0.327560 -0.309319 -0.307778 -0.302668 -0.302154 -0.300091 -0.297466 -0.293755 -0.292424 -0.290885 -0.285841 -0.284012 -0.281416 -0.280875 -0.280488 -0.279942 -0.252124 -0.251550 -0.240238 -0.237799 -0.235549 -0.054911 0.021821 0.024825 0.051388 0.074127 0.076104 0.081174 0.082597 0.087135 0.087870 0.090958 0.099146 0.106469 0.106838 0.112042 0.117462 0.132747 0.134828 0.136972 0.143236 0.144387 0.145741 0.151736 0.154998 0.159657 0.161414 0.164697 0.166333 0.174363 0.175656 0.176646 0.177033 0.177233 0.181414 0.183138 0.183547 0.185095 0.192863 0.194713 0.195860 0.198549 0.202894 0.205991 0.221160 0.222272 0.228896 0.237020 0.237995 0.240430 0.241263 0.243241 0.245026 0.247699 0.257000 0.257859 0.271434 0.273571 0.274220 0.275999 0.289496 0.299244 0.300408 0.300884 0.301662 0.304556 0.309498 0.311770 0.316273 0.317031 0.330134 0.338311 0.340990 0.341812 0.344970 0.357829 0.361429 0.373612 0.391032 0.408372 0.409882 0.427586 0.428534 0.430630 0.438948 0.449170 0.457698 0.465893 0.472527 0.483099 0.484833 0.493201 0.494787 0.503981 0.506657 0.520689 0.527320 0.538583 0.560741 0.567655 0.609300 0.643715 0.677331 0.706076 0.736588 0.753331 0.777870 0.791606 0.810153 0.833489 0.849022 0.855215 0.857308 0.871479 0.890205 0.902454 0.909268 0.915668 0.932634 0.943753 0.962181 0.970418 0.975720 0.981948 0.985651 0.989373 0.991581 0.999642 1.005527 1.006725 1.012772 1.013857 1.033525 1.066984 1.075442 1.079518 1.080848 1.081311 1.084977 1.101116 1.110621 1.129360 1.133517 1.134595 1.137075 1.139798 1.149379 1.156035 1.159504 1.162536 1.168405 1.173645 1.195105 1.196702 1.197476 1.205349 1.285202 1.295826 1.302197 1.420713 1.434287 1.444529 1.569854 1.590599 1.596365 1.818855 4.648350 4.740243 4.783486 6.267105 22.468506 22.475694 22.483170 22.556775 22.558367 22.562406 22.612496 22.613460 22.615228 22.651109 22.653002 22.655465 22.665750 22.666866 22.668045 41.460643 41.465619 41.501853 41.578004 166.630304 106.133311 29.117564 29.117582 29.117405 29.118810 15.959648 15.959637 15.959220 15.957260 15.957263 15.958890 15.956934 15.958572 15.958569 15.958950 15.958953 15.958953 15.957716 15.957713 15.957714 15.609457 14.674873 14.676227 14.674706 2.461466 2.638188 2.665308 2.848907 1.397647 1.379064 1.377914 1.500465 1.472515 1.469521 1.632355 1.549990 1.554148 1.735914 1.490450 1.471432 1.391799 1.204344 1.202391 1.674792 1.718683 1.688964 0.968393 0.969121 0.923701 1.238102 0.970430 0.971515 1.533252 1.269997 1.241622 1.270890 1.096628 1.320051 1.655307 1.116851 1.221502 1.098888 1.422888 1.374391 1.339567 1.568869 1.563000 1.186536 1.429996 1.140412 1.521099 1.298350 1.279034 1.338005 1.377342 1.404791 1.607654 1.037600 1.064641 1.220491 2.141608 2.079049 2.258779 2.269451 2.320883 3.418631 2.624794 2.681814 2.270129 1.672821 1.686518 1.213936 1.284117 0.922297 0.963091 1.091938 1.420878 1.335107 1.091199 1.057639 1.361686 1.110343 1.122767 1.089294 1.256365 1.267732 1.250459 1.246534 1.322613 0.895352 0.899800 1.372237 1.007092 1.343958 1.002853 0.840638 1.134569 0.895491 1.239276 1.268960 1.293212 1.426219 1.438391 1.399375 1.376934 1.398224 1.349547 1.327510 1.291759 1.296923 1.463391 1.441048 1.460726 1.533899 1.639620 1.550025 1.533492 1.393618 1.488001 1.548928 1.177147 1.214668 1.223225 1.236251 1.299393 1.084289 1.116033 1.256577 1.130552 1.157388 1.226143 1.672968 1.529773 1.549318 1.291374 1.782843 1.885318 1.911689 1.788317 1.524610 1.637236 1.630586 2.032492 1.584262 2.277158 2.296527 2.313215 2.364447 1.635773 1.537888 2.213496 2.690128 2.708048 2.645113 2.573691 2.165487 2.494056 2.418007 2.238196 1.719865 1.773644 1.625769 1.958828 2.277512 2.213270 2.187805 2.239951 2.281091 2.455928 2.417962 2.717661 2.641398 2.754848 2.652070 3.029304 3.067711 3.018985 2.778606 2.830538 2.987084 3.068658 3.092536 2.876053 2.924675 3.063767 3.035429 3.027380 3.005115 3.091729 3.111745 3.109219 2.864533 2.891333 2.472946 2.639809 2.537619 3.009837 2.760481 2.617950 2.576486 2.577545 2.572560 2.607516 2.781564 2.797631 2.617525 2.575129 2.560665 2.647319 2.632542 2.747723 2.729917 2.665564 2.566931 2.619193 2.647145 2.836648 2.614129 2.669579 2.719324 2.805737 2.721922 2.838025 3.011125 2.991352 2.784221 4.913349 4.824503 4.757993 5.385193 11.462731 11.505857 11.452404 25.471840 57.410954 57.411823 57.413060 57.408257 57.408173 57.408280 57.400501 57.400507 57.400077 57.384331 57.383964 57.382994 57.370477 57.370447 57.370857 105.849833 105.849038 105.848068 105.841563 431.478892 1.226505734940D+03 PT7129.100S Fri Jun 9 15:40:56 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74218 1.22741 0.95291 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0.85932 0.93974 0.97059 0.98527 1.28563 1.11873 0.28455 0.49317 0.45492 1.13247 0.85930 0.94091 0.96736 1.30940 0.96550 1.11286 0.50843 0.28951 0.40892 1.13274 0.85901 0.96772 1.01202 1.18462 1.11545 1.00883 0.50175 0.45281 0.38415 1.17428 0.81422 0.72591 0.61130 0.86526 0.92663 0.87468 0.06692 0.19768 0.11143 1.17428 0.81422 0.72591 0.61130 0.86565 0.92610 0.87474 0.06766 0.19706 0.11159 1.17428 0.81422 0.72567 0.61316 0.93422 0.84568 0.88662 0.21169 0.03737 0.12756 1.17431 0.81428 0.72458 0.61350 0.85783 0.91233 0.88095 0.06566 0.16979 0.13154 1.17431 0.81428 0.72458 0.61349 0.85819 0.91190 0.88105 0.06614 0.16925 0.13143 1.17431 0.81428 0.72465 0.61284 0.91725 0.85670 0.87660 0.17998 0.05717 0.13332 1.17446 0.81415 0.74705 0.62801 0.70664 0.94705 0.91133 0.03022 0.19440 0.12400 1.17446 0.81416 0.74705 0.62761 0.71040 0.94319 0.91143 0.03255 0.19228 0.12395 1.17446 0.81412 0.74667 0.63039 0.97398 0.80079 0.79287 0.21304 0.03907 0.08425 1.17431 0.81429 0.72520 0.60590 0.86025 0.91324 0.87585 0.05764 0.18245 0.14005 1.17431 0.81429 0.72520 0.60591 0.86050 0.91295 0.87590 0.05833 0.18161 0.14012 1.17431 0.81429 0.72521 0.60576 0.91934 0.84979 0.88031 0.19749 0.05277 0.12956 1.17426 0.81437 0.72480 0.68524 0.87577 0.91207 0.91206 0.15299 0.22071 0.21921 1.17426 0.81437 0.72480 0.68527 0.87607 0.91169 0.91217 0.15349 0.21998 0.21934 1.17426 0.81437 0.72479 0.68518 0.91636 0.89305 0.89039 0.22908 0.18295 0.18145 0.51206 0.28048 0.51118 0.27289 0.51118 0.27247 0.51203 0.28104 0.51178 0.27681 0.51133 0.27670 0.51288 0.29563 0.51298 0.29986 0.51296 0.30007 0.51288 0.29544 0.51307 0.29929 0.51302 0.29903 0.51261 0.25021 0.51488 0.27205 0.51481 0.27242 0.51280 0.25019 0.51368 0.26458 0.51369 0.26323 0.51394 0.28988 0.51385 0.28782 0.51383 0.28775 0.51395 0.28997 0.51389 0.28794 0.51386 0.28824 0.51070 0.27807 0.51074 0.27923 0.51119 0.27102 0.51073 0.27926 0.51070 0.27803 0.51118 0.27097 0.51078 0.27928 0.51076 0.27926 0.51115 0.27044 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 P O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.402539 -0.523996 -0.524392 -0.494656 -0.619101 -0.368319 -0.368516 -0.370469 -0.344776 -0.344625 -0.347098 -0.277320 -0.277076 -0.269653 -0.349192 -0.349114 -0.348822 -0.691481 -0.691442 -0.691871 0.207466 0.215933 0.216344 0.206927 0.211405 0.211970 0.191494 0.187167 0.186970 0.191678 0.187640 0.187943 0.237182 0.213068 0.212772 0.237011 0.221737 0.223080 0.196171 0.198335 0.198412 0.196084 0.198176 0.197905 0.211228 0.210030 0.217786 0.210012 0.211266 0.217848 0.209939 0.209984 0.218416 0.00000 4.30920344e-02 -6.06338384e-01 1.04019493e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1095 -1.5412 2.6439 3.0623 -114.6174 -125.5299 -147.2163 0.0855 -0.2430 3.1186 14.5038 3.5913 -18.0951 0.0855 -0.2430 3.1186 -1.8288 51.6741 49.7434 1.0399 40.8762 4.8680 1.1424 13.3480 7.2266 0.2725 -11077.4829 -7088.8546 -1069.4210 81.4399 -5.2136 88.7689 -137.3789 -9.5068 -159.0489 -3011.5741 -1989.8937 -1392.4789 -47.0725 -6.0999 30.4404 0 -1232.2805745 9.553E-9 8.11E-6 10.7832133,2.6700343,-13.4532477,0.0635726,-0.1806836,2.3186339 C01 [X(C15H33O4P1)] 0.043092 -0.6063384 1.0401949 @ -0.000006278 0.000000414 -0.000010591 -0.000020203 0.000010778 0.000000081 0.000010699 0.000008583 -0.000004113 0.000003809 -0.000013810 0.000005566 0.000001219 0.000008588 -0.000009292 -0.000002345 0.000010278 0.000003365 0.000002732 0.000028373 0.000012859 -0.000000769 -0.000001798 0.000001089 -0.000001885 -0.000005189 -0.000006547 0.000009663 -0.000027964 -0.000020031 0.000000571 -0.000002085 0.000003860 0.000011649 -0.000020256 -0.000000321 -0.000007641 -0.000047295 -0.000008012 -0.000001651 0.000006470 -0.000004191 0.000001230 0.000004034 0.000008606 -0.000005392 0.000026645 0.000015163 -0.000000308 -0.000000105 0.000005388 -0.000002233 -0.000002798 -0.000000020 0.000005638 -0.000010537 -0.000004838 0.000001523 0.000000256 0.000005235 0.000000599 -0.000000488 -0.000002410 0.000000347 -0.000000566 -0.000002891 0.000002698 -0.000004128 -0.000009074 -0.000008839 -0.000004650 -0.000012188 0.000001608 -0.000001731 0.000003984 -0.000001636 -0.000001101 0.000003445 -0.000002673 0.000000498 0.000002540 0.000000889 -0.000002406 0.000002283 -0.000003096 0.000000658 0.000002600 0.000010345 0.000008080 0.000008788 -0.000000074 0.000000826 0.000001844 0.000001230 0.000000094 0.000003481 -0.000003089 -0.000002427 -0.000002306 -0.000005584 0.000000434 0.000007255 0.000016853 0.000016317 0.000009764 -0.000013283 -0.000006036 0.000004432 0.000001236 -0.000000166 0.000000349 0.000000951 -0.000000518 0.000003128 0.000000829 0.000001137 -0.000002502 -0.000000615 0.000001514 -0.000004479 0.000000200 0.000003310 -0.000013130 -0.000001684 -0.000000386 -0.000010488 0.000001417 -0.000000756 0.000005280 0.000000023 -0.000000823 0.000005505 0.000000239 -0.000000136 -0.000001759 0.000000528 0.000000753 0.000000948 0.000000761 0.000000268 -0.000002210 -0.000005630 0.000008661 -0.000001088 0.000001498 0.000006189 -0.000005112 0.000000817 0.000002876 -0.000006209 0.000000154 0.000000687 0.000004705 0.000001741 0.000000523 0.000005473 0.000001213 0.000000910 0.000006787 275.13186099999984 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000075665 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C15H33O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.13186099999984 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4940.inp" -scrdir="/scratch/" chk=000075665-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075665 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000228 0.000044 0.094061 0.023739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.4377248104 274 624 274 85 85 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 53 53 53 1.00e+00 60 F C15H33O4P 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 0 275.13186099999984 AuxInfo=1/0/N:18,19,20,15,16,17,9,10,11,6,7,8,12,13,14,5,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:16.1,20.4/rA:53P4OOOO1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s6;s7;s8;s2s6;s3s7;s4s8;s9;s10;s11;s15;s16;s17;s6;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;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1804646 0.1204535 0.0790812 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= 18145 NPrTT= 88089 LenC2= 13730 LenP2D= 39416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 245 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1231.53013125169 -1231.37454785441 0.155583397287 -1231.81243844070 -0.437890586295 -1230.11521221047 1.697226230231 -1232.19315600878 -2.077943798311 -1232.27206752548 -0.078911516704 -1232.27818613593 -0.006118610442 -1232.27991014382 -0.001724007891 -1232.28018706056 -0.000276916745 -1232.28020243050 -0.000015369933 -1232.28061408301 -0.000411652511 -1232.28061283824 0.000001244768 -1232.28061501589 -0.000002177653 -1232.28061594740 -0.000000931503 -1232.28061612647 -0.000000179075 -1232.28061612833 -0.000000001864 -1232.28061612847 -0.000000000141 -1232.28061612851 -0.000000000040 -1232.28061613 18 1.226505553062e+03 -6.331117546458e+03 2.150893652458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247636 IEndB= 247636 NGot= 402653184 MDV= 402497539 LenX= 402497539 LenY= 402422022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.90D+02 4.32D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 7.19D+01 2.11D+00. 159 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.67D-01 6.90D-02. 156 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.82D-05 5.12D-04. 65 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.46D-09 2.87D-06. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.06D-13 4.81D-08. 1 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.79D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 703 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.586 0.169 213.837 -0.654 -5.891 173.824 313.756 0.537 310.934 -1.052 -14.208 316.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4686.400S Fri Jun 9 16:00:50 2017 -76.50915 -18.78985 -18.78965 -18.78759 -18.74402 -9.95413 -9.95362 -9.95177 -9.89715 -9.89670 -9.89649 -9.89633 -9.89603 -9.89567 -9.89351 -9.89327 -9.89296 -9.88303 -9.88237 -9.88211 -6.47819 -4.69480 -4.69420 -4.69400 -0.97637 -0.92686 -0.92392 -0.87534 -0.73159 -0.72808 -0.72758 -0.68792 -0.67924 -0.67766 -0.62465 -0.61004 -0.60535 -0.55474 -0.54357 -0.53876 -0.52430 -0.52038 -0.52016 -0.51261 -0.46243 -0.45268 -0.43685 -0.43618 -0.43394 -0.40409 -0.40277 -0.39864 -0.39468 -0.38212 -0.38003 -0.37580 -0.37316 -0.36672 -0.36326 -0.35158 -0.34984 -0.34725 -0.33732 -0.33271 -0.32756 -0.30932 -0.30778 -0.30267 -0.30215 -0.30009 -0.29747 -0.29376 -0.29243 -0.29089 -0.28584 -0.28401 -0.28142 -0.28088 -0.28049 -0.27994 -0.25213 -0.25155 -0.24024 -0.23780 -0.23555 -0.05491 0.02182 0.02482 0.05139 0.07412 0.07611 0.08117 0.08259 0.08713 0.08787 0.09096 0.09914 0.10647 0.10683 0.11204 0.11746 0.13274 0.13482 0.13697 0.14324 0.14439 0.14574 0.15174 0.15500 0.15966 0.16141 0.16469 0.16633 0.17435 0.17565 0.17664 0.17703 0.17723 0.18141 0.18313 0.18355 0.18509 0.19286 0.19471 0.19585 0.19854 0.20289 0.20598 0.22116 0.22227 0.22889 0.23702 0.23799 0.24042 0.24126 0.24324 0.24502 0.24770 0.25700 0.25786 0.27142 0.27356 0.27422 0.27599 0.28948 0.29923 0.30041 0.30087 0.30166 0.30455 0.30949 0.31176 0.31626 0.31703 0.33012 0.33830 0.34099 0.34181 0.34496 0.35782 0.36143 0.37360 0.39102 0.40836 0.40988 0.42758 0.42852 0.43062 0.43895 0.44916 0.45769 0.46588 0.47252 0.48309 0.48483 0.49319 0.49478 0.50397 0.50664 0.52067 0.52732 0.53857 0.56073 0.56765 0.60930 0.64370 0.67735 0.70606 0.73658 0.75332 0.77788 0.79160 0.81016 0.83348 0.84902 0.85521 0.85731 0.87148 0.89020 0.90245 0.90927 0.91566 0.93264 0.94375 0.96218 0.97042 0.97571 0.98195 0.98565 0.98936 0.99157 0.99964 1.00552 1.00672 1.01277 1.01385 1.03353 1.06698 1.07544 1.07952 1.08085 1.08131 1.08497 1.10112 1.11063 1.12936 1.13352 1.13459 1.13707 1.13980 1.14938 1.15604 1.15951 1.16254 1.16840 1.17364 1.19510 1.19671 1.19747 1.20535 1.28520 1.29582 1.30220 1.42071 1.43429 1.44453 1.56987 1.59059 1.59637 1.81884 4.64833 4.74023 4.78347 6.26710 22.46850 22.47570 22.48316 22.55677 22.55837 22.56240 22.61249 22.61346 22.61522 22.65110 22.65300 22.65546 22.66574 22.66687 22.66804 41.46064 41.46561 41.50186 41.57800 166.63030 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 P O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.402613 -0.524004 -0.524403 -0.494612 -0.619126 -0.368284 -0.368480 -0.370547 -0.344772 -0.344699 -0.347155 -0.277294 -0.277175 -0.269705 -0.349163 -0.349057 -0.348897 -0.691478 -0.691535 -0.691884 0.207455 0.215922 0.216354 0.206922 0.211440 0.212002 0.191483 0.187159 0.186992 0.191698 0.187667 0.187975 0.237155 0.213064 0.212777 0.237027 0.221760 0.223105 0.196157 0.198322 0.198407 0.196073 0.198203 0.197932 0.211226 0.210029 0.217785 0.210033 0.211296 0.217865 0.209952 0.209997 0.218424 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 P O O O O C C C C C C C C C C C C C C C 1.402613 -0.524004 -0.524403 -0.494612 -0.619126 0.055093 0.054796 0.052895 0.033871 0.033992 0.028486 0.172925 0.172629 0.175160 0.045316 0.045423 0.047237 -0.052438 -0.052341 -0.053512 0.00000 6.83937016e-02 5.36913778e-01 -1.07643391e+00 2.41585576e+02 1.68647780e-01 2.13837072e+02 -6.54279256e-01 -5.89061993e+00 1.73823505e+02 -21.9377 -13.6592 -7.2321 -0.0007 -0.0007 0.0013 5.2559 9.0434 13.0287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7052 -12.6814 2.8823 18.6297 21.9588 31.9272 55.7705 57.5143 60.9474 72.7710 73.9282 81.9830 88.1901 91.9841 103.5119 127.7279 128.5956 133.9031 149.3048 149.7490 164.1198 180.1635 214.3192 226.4212 230.1130 232.6067 233.6680 259.9244 262.2439 309.2558 352.5746 366.6387 395.2258 397.4794 423.8105 456.9366 475.7800 491.5427 645.3360 729.5435 730.6425 731.3685 732.7648 733.3046 765.8679 767.8208 770.7409 843.0200 846.3974 849.6610 885.6725 888.5241 888.7721 926.0293 935.2015 958.0963 963.9711 967.3697 968.4961 1015.5595 1015.9586 1016.4161 1052.9043 1067.8822 1068.5606 1071.3949 1075.7167 1076.1444 1077.4343 1122.0628 1123.4894 1125.1271 1144.3670 1145.6885 1146.2710 1200.5312 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