Gaussian 09 GINC-KIMIK2024 CBGUSER 000021247 EM64L-G09RevD.01 26-Apr-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 432.3241999999997 1 1 AuxInfo=1/0/N:32,30,28,15,13,25,26,22,23,31,21,18,27,17,24,11,20,12,16,29,14,19,10,8,9,7,5,6,2,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,31.1/rA:55SO1OO1O1O1NNNNCCCC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s2s7s12;s13;s7;s15s16;s9s17;s3s4s16;s5s8;s20;s9;s9;s1s21;s22;s23;s25s26;s24;s6s10s27;s28;s1s30;s10;s11;s12;s13;s13;s15;s15;s8;s18;s18;s21;s21;s22;s23;s3;s25;s26;s28;s30;s31;s10;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2941.inp" -scrdir="/scratch/" chk=000021247.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 000021247 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 30 30 31 32 32 32 24 31 14 19 46 19 20 29 11 14 16 12 20 39 18 22 23 29 32 52 12 13 33 14 34 15 35 36 17 37 38 17 19 18 40 41 21 24 42 43 25 44 26 45 28 27 47 27 48 29 30 49 31 50 51 53 54 55 1.7124 1.7123 1.2089 1.3485 0.9811 1.216 1.2299 1.2439 1.4574 1.3483 1.3569 1.4602 1.3942 1.0172 1.4731 1.34 1.3401 1.3999 1.4453 1.0143 1.5545 1.5136 1.1003 1.557 1.0967 1.5394 1.0951 1.0975 1.5297 1.0962 1.0968 1.3526 1.468 1.5046 1.0953 1.0966 1.5156 1.5033 1.0955 1.0958 1.3876 1.0822 1.3876 1.0833 1.3775 1.3917 1.0856 1.3916 1.0847 1.454 1.4248 1.0828 1.3775 1.0822 1.0808 1.0923 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 19 11 11 14 12 12 20 18 18 22 29 29 32 7 7 7 12 12 13 8 8 8 11 11 14 11 11 11 15 15 35 2 2 7 13 13 13 17 17 37 7 7 17 15 15 16 9 9 9 17 17 40 3 3 4 5 5 8 20 20 20 24 24 42 9 9 25 9 9 26 1 1 21 22 22 27 23 23 27 25 25 26 24 24 30 6 6 10 28 28 31 1 1 30 10 10 10 53 53 54 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 31 46 14 16 16 20 39 39 22 23 23 32 52 52 12 13 33 13 33 33 11 14 34 14 34 34 15 35 36 35 36 36 7 12 12 17 37 38 37 38 38 17 19 19 16 18 18 17 40 41 40 41 41 4 16 16 8 21 21 24 42 43 42 43 43 25 44 44 26 45 45 21 28 28 27 47 47 27 48 48 26 29 29 30 49 49 10 27 27 31 50 50 30 51 51 53 54 55 54 55 55 91.801 112.0889 97.5592 122.3583 140.0614 122.9154 119.2797 117.8049 118.8199 118.82 122.3601 123.5747 120.0175 116.1756 85.9926 108.3224 111.2744 123.4895 112.8199 111.5993 116.1379 114.2518 111.7134 85.4759 114.7386 112.1432 107.4715 110.9611 111.0683 110.3032 109.7805 107.2739 133.9748 136.1256 89.7467 113.4997 108.0574 108.9818 110.2969 108.3298 107.5042 120.0041 117.6159 122.3327 120.3568 113.4758 126.1603 110.1273 107.8114 108.5579 112.6125 112.0765 105.4228 126.1155 109.4754 124.4091 124.2392 122.0402 113.7167 109.0648 111.2796 107.6579 109.2019 112.4733 107.1712 120.0755 117.9966 121.9204 120.0805 117.7218 122.1944 119.476 112.0419 128.4821 118.7994 119.4576 121.743 118.7975 118.216 122.9598 119.887 120.0486 120.0644 112.0574 123.6486 124.294 122.4659 120.5149 117.0097 112.0573 124.5763 123.3664 112.0424 120.3441 127.6135 108.5182 108.2949 110.5327 109.742 110.1001 109.6202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 24 24 46 46 14 14 14 16 16 16 11 11 16 16 11 11 14 14 20 20 20 39 39 39 12 12 39 39 22 22 22 23 23 23 18 18 23 23 18 18 22 22 32 32 52 52 29 29 29 52 52 52 7 7 7 13 13 13 33 33 33 7 7 7 12 12 12 33 33 33 8 8 11 11 34 34 11 11 11 35 35 35 36 36 36 13 13 37 37 38 38 7 7 19 19 7 7 17 17 15 15 15 16 16 16 5 5 5 8 8 8 20 20 42 42 43 43 9 9 44 44 9 9 45 45 1 1 21 21 22 22 47 47 23 23 48 48 25 25 26 26 24 24 49 49 28 28 50 50 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 24 24 31 31 19 19 11 11 11 11 11 11 14 14 14 14 16 16 16 16 12 12 12 12 12 12 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 29 29 29 29 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 21 28 30 51 4 16 12 13 33 12 13 33 2 12 2 12 17 19 17 19 11 14 34 11 14 34 5 21 5 21 17 40 41 17 40 41 25 44 25 44 26 45 26 45 6 27 6 27 53 54 55 53 54 55 8 14 34 8 14 34 8 14 34 15 35 36 15 35 36 15 35 36 2 7 2 7 2 7 17 37 38 17 37 38 17 37 38 16 18 16 18 16 18 15 18 15 18 3 4 3 4 9 40 41 9 40 41 24 42 43 24 42 43 1 28 1 28 1 28 27 47 27 47 27 48 27 48 30 49 30 49 26 29 26 29 25 29 25 29 6 10 6 10 31 50 31 50 1 51 1 51 -179.9735 -0.0102 0.0058 -179.9906 -0.123 179.8674 8.8604 132.8801 -104.0904 -169.7812 -45.7615 77.2679 175.2829 -8.824 -6.5046 169.3885 12.5269 -169.9182 -165.3753 12.1797 -72.979 -170.1425 61.2208 106.9665 9.8031 -118.8336 -0.002 179.2904 -179.9483 -0.6559 -89.9976 33.2232 146.9585 89.9336 -146.8455 -33.1103 179.9276 -1.0494 -0.0011 179.0219 -179.9341 0.7154 -0.0054 -179.3559 -0.0105 -178.8948 174.2368 -4.6474 -150.2721 90.6541 -29.444 35.2775 -83.7963 156.1056 -122.4651 -7.6218 104.7026 128.1742 -116.9825 -4.6581 -11.0493 103.7941 -143.8816 58.8621 179.5343 -61.2342 156.3794 -82.9484 36.2832 -63.9705 56.7017 175.9333 -59.3603 124.9043 -176.0423 8.2224 69.0591 -106.6763 -45.3786 -168.0357 75.4326 -166.465 70.8778 -45.6539 75.5317 -47.1254 -163.6572 14.1938 -164.8991 135.606 -43.4869 -106.9838 73.9234 4.2683 -176.7622 -173.1675 5.8019 62.5115 -117.4979 -119.9945 59.9962 -91.2432 148.3884 29.7155 89.7263 -30.6421 -149.315 60.4861 -178.9802 -61.8202 -118.8238 1.7099 118.8698 -119.0358 61.0077 119.1638 -60.7927 0.3228 -179.6338 0.0088 -179.9652 -178.9749 1.0511 0.0041 -178.1723 179.3247 1.1483 0.0119 -179.9339 179.9711 0.0253 -0.0099 -179.9874 179.9635 -0.0141 0.0036 179.9811 178.0885 -1.934 -25.9308 152.9764 154.0917 -27.0011 -0.0076 -179.9936 179.9378 -0.0483 -0.0001 179.9959 179.9861 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 29403 NPrTT= 150071 LenC2= 22442 LenP2D= 66363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 8.09D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00139 0.00301 0.00342 0.00478 0.00523 0.00659 0.00829 0.01014 0.01134 0.01240 0.01321 0.01350 0.01380 0.01419 0.01509 0.01697 0.01723 0.01785 0.01945 0.01972 0.02067 0.02104 0.02201 0.02210 0.02223 0.02238 0.02283 0.02313 0.02334 0.02397 0.02442 0.02467 0.02808 0.02968 0.03332 0.03575 0.03583 0.03753 0.03910 0.04005 0.04633 0.04986 0.05231 0.05533 0.05839 0.06237 0.06335 0.06504 0.06989 0.07326 0.07499 0.07638 0.07717 0.07797 0.08029 0.09015 0.09660 0.10109 0.10464 0.11486 0.12134 0.13418 0.13560 0.15191 0.15797 0.15881 0.15906 0.15934 0.15976 0.16000 0.16003 0.16018 0.16028 0.16037 0.16171 0.16333 0.17508 0.18106 0.20096 0.20926 0.21775 0.21954 0.22056 0.22097 0.22226 0.22940 0.23154 0.23660 0.23751 0.24202 0.24519 0.24786 0.24855 0.25055 0.25290 0.25499 0.25650 0.25766 0.25942 0.26394 0.27226 0.28278 0.28357 0.28495 0.29805 0.30629 0.31774 0.33104 0.33354 0.33543 0.33746 0.33945 0.33971 0.34049 0.34086 0.34118 0.34222 0.34257 0.34453 0.34482 0.34514 0.34533 0.34620 0.35327 0.35406 0.35543 0.35621 0.35726 0.35827 0.35973 0.36857 0.37056 0.38082 0.38452 0.39051 0.40656 0.43514 0.44702 0.44928 0.45192 0.45304 0.46499 0.46531 0.46693 0.47617 0.48623 0.48770 0.51204 0.51966 0.54342 0.54826 0.55949 0.56831 0.83434 0.85119 0.90032 0.96494 0.99840 RFO step: Lambda=-8.99346531D-08. 1 2 3 0.00177290 0.00000219 0.00000000 0.00000136 0.00000026 0.00000026 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 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 3.43003 3.39157 2.33443 2.59446 1.88190 2.38473 2.40142 2.39740 2.84935 2.73469 2.65030 2.74498 2.61301 1.93686 2.88473 2.60656 2.59719 2.60134 2.78579 1.92991 2.95589 2.88471 2.08274 2.94475 2.09373 2.92973 2.08223 2.09051 2.89226 2.09402 2.10289 2.62861 2.84003 2.87486 2.07597 2.08601 2.91305 2.84422 2.09230 2.08704 2.64327 2.06506 2.64601 2.06284 2.62659 2.68015 2.06640 2.68329 2.06609 2.87332 2.72993 2.06726 2.61544 2.06397 2.05695 2.08609 2.08677 2.07907 1.57956 1.94858 1.63777 2.14758 2.42706 2.07789 2.10888 2.09381 2.08873 2.09037 2.10408 2.12554 2.10136 2.05364 1.53800 1.91785 1.94444 2.08401 1.96951 1.96452 2.05227 2.03082 1.94361 1.52663 1.93393 1.94125 1.89938 1.92044 1.91347 1.93863 1.91100 1.88083 2.34368 2.35786 1.58034 2.00418 1.90314 1.90055 1.90004 1.90237 1.84712 2.07164 2.05546 2.15485 2.11426 2.02242 2.14601 1.98041 1.85604 1.85024 1.95195 1.91260 1.90857 2.14086 1.94231 2.19933 2.11396 2.13445 2.03464 2.03105 1.85608 1.85619 1.90746 1.95761 1.84386 2.09807 2.02479 2.16031 2.11026 2.03629 2.13643 2.10508 1.92462 2.25348 2.10320 2.10581 2.07388 2.09134 2.05587 2.13513 2.05910 2.03304 2.18910 1.99354 2.13853 2.15090 2.16676 2.07298 2.04344 1.97859 2.15767 2.14688 1.94844 2.07889 2.25573 1.92907 1.93416 1.88643 1.90553 1.90589 1.90234 3.13887 -0.00597 0.00520 3.13179 0.09805 -3.08115 0.02159 2.12818 -1.96550 -2.79250 -0.68592 1.50360 -3.11259 -0.02166 -0.39509 2.69584 0.17697 -2.91316 -2.45275 0.74029 -1.07936 -2.85487 1.17902 2.13975 0.36424 -1.88505 0.06810 -3.05626 3.13286 0.00851 -1.74830 0.40479 2.43500 1.39249 -2.73761 -0.70740 3.12804 -0.00672 -0.01273 3.13569 -3.11957 0.04339 0.02120 -3.09902 -0.01187 3.12942 3.04972 -0.09218 -2.14966 2.01860 -0.06486 1.06983 -1.04508 -3.12855 -2.08956 -0.02003 1.93072 2.24152 -1.97214 -0.02139 -0.12629 1.94325 -2.38919 0.94109 3.06897 -1.14861 2.67645 -1.47886 0.58674 -1.23690 0.89098 2.95658 -1.08301 2.10996 3.11107 0.02085 1.16743 -1.92278 -0.79444 -2.93163 1.34381 -2.91123 1.23477 -0.77298 1.29680 -0.84039 -2.84814 0.31355 -2.79521 2.45240 -0.65635 -1.82372 1.35071 0.02164 3.12802 3.10865 -0.06816 0.11094 -3.06980 -2.97655 0.12590 -1.54587 2.63774 0.51833 1.62923 -0.47035 -2.58976 2.89200 -1.26221 0.69723 -0.26705 1.86192 -2.46182 -1.47053 1.67500 2.71097 -0.42670 0.67219 -2.46547 -0.00940 3.10558 3.12481 -0.04340 -0.00740 -3.10595 3.11158 0.01302 0.00542 -3.11470 -3.13978 0.02329 0.02242 3.10070 -3.09303 -0.01475 -0.01412 -3.08615 3.08241 0.01038 -0.29734 2.84454 2.77562 -0.36569 -0.00154 -3.13290 3.11840 -0.01295 -0.00318 -3.12785 3.12825 0.00358 0.00004 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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-0.00004 0.00002 0.00033 0.00007 0.00003 -0.00001 -0.00006 -0.00002 -0.00001 -0.00016 0.00010 0.00006 -0.00010 0.00002 -0.00005 0.00007 0.00003 0.00005 0.00007 -0.00019 0.00011 -0.00006 0.00017 -0.00010 -0.00001 0.00008 0.00008 -0.00008 0.00001 -0.00007 0.00001 0.00005 -0.00007 -0.00016 0.00004 0.00011 0.00004 0.00005 -0.00015 -0.00014 0.00015 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00011 0.00001 -0.00013 -0.00002 -0.00008 0.00010 0.00000 0.00010 -0.00010 0.00003 0.00013 -0.00018 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00003 0.00001 0.00005 -0.00006 0.00003 0.00003 -0.00006 0.00019 -0.00017 -0.00003 0.00001 -0.00021 0.00021 -0.00004 -0.00008 0.00025 -0.00003 0.00028 0.00004 -0.00073 -0.00110 -0.00093 0.00110 0.00073 0.00090 0.00073 0.00073 -0.00123 -0.00122 -0.00047 -0.00024 0.00200 0.00223 -0.00142 -0.00127 -0.00153 -0.00099 -0.00085 -0.00111 0.00014 0.00022 -0.00028 -0.00020 -0.00040 -0.00045 -0.00045 -0.00031 -0.00036 -0.00036 0.00016 0.00009 0.00007 0.00000 -0.00006 -0.00004 0.00003 0.00005 -0.00030 -0.00005 0.00002 0.00027 0.00548 0.00545 0.00531 0.00517 0.00514 0.00501 0.00084 0.00068 0.00102 0.00094 0.00078 0.00112 0.00101 0.00085 0.00120 -0.00018 -0.00018 -0.00019 -0.00035 -0.00035 -0.00035 -0.00038 -0.00039 -0.00039 -0.00080 -0.00079 -0.00071 -0.00071 -0.00075 -0.00075 -0.00052 -0.00054 -0.00059 -0.00056 -0.00059 -0.00064 -0.00050 -0.00053 -0.00057 0.00072 0.00072 0.00072 0.00072 0.00083 0.00083 -0.00026 -0.00025 -0.00051 -0.00050 0.00039 0.00014 0.00063 0.00038 0.00050 0.00046 0.00060 0.00050 0.00046 0.00060 -0.00049 -0.00061 -0.00059 -0.00058 -0.00069 -0.00068 -0.00069 -0.00064 -0.00067 -0.00063 -0.00074 -0.00070 -0.00013 -0.00025 -0.00004 -0.00017 -0.00007 0.00000 -0.00010 -0.00002 -0.00011 0.00014 -0.00015 0.00009 0.00008 -0.00033 0.00021 -0.00020 0.00002 0.00045 -0.00006 0.00038 -0.00162 -0.00185 -0.00205 -0.00228 0.00031 0.00008 0.00006 -0.00016 -0.00036 -0.00005 -0.00013 0.00017 3.43024 3.39173 2.33447 2.59439 1.88189 2.38477 2.40145 2.39742 2.84935 2.73463 2.65043 2.74503 2.61304 1.93685 2.88455 2.60655 2.59726 2.60136 2.78578 1.92992 2.95598 2.88478 2.08270 2.94474 2.09368 2.92974 2.08224 2.09052 2.89221 2.09400 2.10289 2.62853 2.84009 2.87488 2.07596 2.08602 2.91302 2.84411 2.09227 2.08700 2.64329 2.06508 2.64599 2.06284 2.62668 2.68013 2.06639 2.68332 2.06609 2.87325 2.72994 2.06724 2.61552 2.06395 2.05692 2.08614 2.08670 2.07908 1.57950 1.94858 1.63777 2.14769 2.42620 2.07772 2.10891 2.09393 2.08871 2.09039 2.10408 2.12556 2.10131 2.05368 1.53801 1.91782 1.94458 2.08367 1.96968 1.96459 2.05224 2.03071 1.94349 1.52659 1.93395 1.94158 1.89946 1.92047 1.91345 1.93857 1.91098 1.88082 2.34352 2.35796 1.58040 2.00407 1.90316 1.90051 1.90011 1.90240 1.84717 2.07171 2.05527 2.15496 2.11420 2.02258 2.14590 1.98040 1.85612 1.85032 1.95187 1.91261 1.90849 2.14087 1.94236 2.19926 2.11381 2.13449 2.03475 2.03108 1.85613 1.85604 1.90732 1.95776 1.84392 2.09808 2.02479 2.16029 2.11025 2.03624 2.13649 2.10519 1.92463 2.25336 2.10317 2.10573 2.07398 2.09134 2.05597 2.13504 2.05913 2.03317 2.18892 1.99355 2.13851 2.15090 2.16683 2.07294 2.04341 1.97860 2.15772 2.14682 1.94847 2.07893 2.25567 1.92926 1.93399 1.88640 1.90554 1.90567 1.90254 3.13883 -0.00605 0.00545 3.13177 0.09833 -3.08111 0.02086 2.12708 -1.96643 -2.79140 -0.68518 1.50449 -3.11186 -0.02093 -0.39631 2.69462 0.17650 -2.91341 -2.45075 0.74253 -1.08077 -2.85614 1.17749 2.13876 0.36339 -1.88617 0.06824 -3.05603 3.13258 0.00831 -1.74869 0.40434 2.43454 1.39218 -2.73797 -0.70777 3.12821 -0.00663 -0.01266 3.13569 -3.11964 0.04335 0.02123 -3.09897 -0.01217 3.12937 3.04974 -0.09191 -2.14419 2.02405 -0.05955 1.07501 -1.03994 -3.12354 -2.08871 -0.01935 1.93175 2.24245 -1.97136 -0.02027 -0.12527 1.94410 -2.38800 0.94091 3.06878 -1.14880 2.67610 -1.47921 0.58639 -1.23728 0.89059 2.95619 -1.08380 2.10917 3.11036 0.02015 1.16668 -1.92353 -0.79496 -2.93217 1.34322 -2.91179 1.23418 -0.77361 1.29630 -0.84092 -2.84871 0.31427 -2.79449 2.45313 -0.65562 -1.82289 1.35154 0.02138 3.12776 3.10814 -0.06866 0.11132 -3.06966 -2.97592 0.12628 -1.54536 2.63820 0.51894 1.62973 -0.46989 -2.58916 2.89151 -1.26282 0.69665 -0.26762 1.86123 -2.46249 -1.47121 1.67435 2.71029 -0.42732 0.67145 -2.46617 -0.00952 3.10532 3.12476 -0.04357 -0.00747 -3.10594 3.11148 0.01300 0.00531 -3.11456 -3.13992 0.02339 0.02251 3.10037 -3.09282 -0.01495 -0.01410 -3.08570 3.08235 0.01075 -0.29896 2.84269 2.77357 -0.36797 -0.00124 -3.13282 3.11846 -0.01312 -0.00354 -3.12790 3.12811 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007578 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.181878e-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 R58 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 30 30 31 32 32 32 24 31 14 19 46 19 20 29 11 14 16 12 20 39 18 22 23 29 32 52 12 13 33 14 34 15 35 36 17 37 38 17 19 18 40 41 21 24 42 43 25 44 26 45 28 27 47 27 48 29 30 49 31 50 51 53 54 55 1.8151 1.7947 1.2353 1.3729 0.9959 1.2619 1.2708 1.2687 1.5078 1.4471 1.4025 1.4526 1.3827 1.0249 1.5265 1.3793 1.3744 1.3766 1.4742 1.0213 1.5642 1.5265 1.1021 1.5583 1.108 1.5503 1.1019 1.1063 1.5305 1.1081 1.1128 1.391 1.5029 1.5213 1.0986 1.1039 1.5415 1.5051 1.1072 1.1044 1.3988 1.0928 1.4002 1.0916 1.3899 1.4183 1.0935 1.4199 1.0933 1.5205 1.4446 1.0939 1.384 1.0922 1.0885 1.1039 1.1043 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 24 19 11 11 14 12 12 20 18 18 22 29 29 32 7 7 7 12 12 13 8 8 8 11 11 14 11 11 11 15 15 35 2 2 7 13 13 13 17 17 37 7 7 17 15 15 16 9 9 9 17 17 40 3 3 4 5 5 8 20 20 20 24 24 42 9 9 25 9 9 26 1 1 21 22 22 27 23 23 27 25 25 26 24 24 30 6 6 10 28 28 31 1 1 30 10 10 10 53 53 54 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 31 46 14 16 16 20 39 39 22 23 23 32 52 52 12 13 33 13 33 33 11 14 34 14 34 34 15 35 36 35 36 36 7 12 12 17 37 38 37 38 38 17 19 19 16 18 18 17 40 41 40 41 41 4 16 16 8 21 21 24 42 43 42 43 43 25 44 44 26 45 45 21 28 28 27 47 47 27 48 48 26 29 29 30 49 49 10 27 27 31 50 50 30 51 51 53 54 55 54 55 55 90.5024 111.6454 93.8373 123.047 139.0601 119.0545 120.83 119.9663 119.6756 119.7692 120.5552 121.7844 120.3992 117.6646 88.1211 109.8845 111.4085 119.4049 112.8447 112.5586 117.5861 116.3574 111.3608 87.4696 110.8061 111.2252 108.8267 110.0332 109.6335 111.0754 109.4924 107.7636 134.2832 135.0956 90.5467 114.8308 109.0418 108.8937 108.8643 108.998 105.8322 118.6964 117.7694 123.4636 121.1384 115.876 122.9573 113.4691 106.3434 106.0109 111.8386 109.5841 109.3529 122.6623 111.2859 126.0125 121.1212 122.295 116.5761 116.3704 106.3454 106.3521 109.2895 112.1628 105.6455 120.2105 116.0118 123.7765 120.909 116.6706 122.4085 120.6119 110.2726 129.1152 120.5042 120.6542 118.8244 119.825 117.7926 122.3342 117.978 116.4844 125.4262 114.2215 122.5289 123.2374 124.1465 118.7728 117.0807 113.3647 123.6254 123.0071 111.6374 119.1118 129.244 110.5275 110.8191 108.0844 109.1786 109.1993 108.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 24 24 46 46 14 14 14 16 16 16 11 11 16 16 11 11 14 14 20 20 20 39 39 39 12 12 39 39 22 22 22 23 23 23 18 18 23 23 18 18 22 22 32 32 52 52 29 29 29 52 52 52 7 7 7 13 13 13 33 33 33 7 7 7 12 12 12 33 33 33 8 8 11 11 34 34 11 11 11 35 35 35 36 36 36 13 13 37 37 38 38 7 7 19 19 7 7 17 17 15 15 15 16 16 16 5 5 5 8 8 8 20 20 42 42 43 43 9 9 44 44 9 9 45 45 1 1 21 21 22 22 47 47 23 23 48 48 25 25 26 26 24 24 49 49 28 28 50 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 24 24 31 31 19 19 11 11 11 11 11 11 14 14 14 14 16 16 16 16 12 12 12 12 12 12 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 29 29 29 29 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 21 28 30 51 4 16 12 13 33 12 13 33 2 12 2 12 17 19 17 19 11 14 34 11 14 34 5 21 5 21 17 40 41 17 40 41 25 44 25 44 26 45 26 45 6 27 6 27 53 54 55 53 54 55 8 14 34 8 14 34 8 14 34 15 35 36 15 35 36 15 35 36 2 7 2 7 2 7 17 37 38 17 37 38 17 37 38 16 18 16 18 16 18 15 18 15 18 3 4 3 4 9 40 41 9 40 41 24 42 43 24 42 43 1 28 1 28 1 28 27 47 27 47 27 48 27 48 30 49 30 49 26 29 26 29 25 29 25 29 6 10 6 10 31 50 31 50 1 51 1 179.8439 -0.3422 0.2981 179.4386 5.6181 -176.5368 1.2371 121.9356 -112.6146 -159.9987 -39.3002 86.1497 -178.3384 -1.2411 -22.6368 154.4605 10.1398 -166.912 -140.5324 42.4158 -61.8426 -163.5717 67.5531 122.5986 20.8695 -108.0056 3.9017 -175.1106 179.4996 0.4874 -100.17 23.1926 139.5151 79.7836 -156.8537 -40.5313 179.2237 -0.3848 -0.7295 179.6619 -178.7384 2.486 1.2148 -177.5608 -0.6803 179.3024 174.7361 -5.2813 -123.1665 115.6575 -3.7161 61.297 -59.8789 -179.2526 -119.7227 -1.1474 110.6223 128.4294 -112.9953 -1.2256 -7.2356 111.3398 -136.8905 53.9207 175.8389 -65.8108 153.3493 -84.7325 33.6179 -70.869 51.0492 169.3996 -62.0517 120.892 178.2511 1.1949 66.8889 -110.1674 -45.5181 -167.97 76.9947 -166.8011 70.747 -44.2883 74.3009 -48.1509 -163.1863 17.9649 -160.1535 140.5124 -37.6059 -104.4917 77.39 1.2399 179.2221 178.1128 -3.905 6.3562 -175.8866 -170.5437 7.2135 -88.5716 151.1313 29.6982 93.3479 -26.9492 -148.3823 165.6996 -72.3196 39.9486 -15.3008 106.6801 -141.0517 -84.2549 95.9702 155.327 -24.4479 38.5138 -141.2611 -0.5384 177.9364 179.0384 -2.4869 -0.4238 -177.9578 178.2802 0.7462 0.3106 -178.459 -179.8959 1.3345 1.2848 177.6569 -177.2175 -0.8454 -0.809 -176.8235 176.6091 0.5945 -17.0365 162.9799 159.0312 -20.9524 -0.0885 -179.502 178.6713 -0.7422 -0.1824 -179.2127 179.2353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.3241999999997 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-0.00215 0.00268 0.00077 -0.00114 0.00720 0.00057 0.00533 -0.00645 -0.00062 0.00885 0.00388 -0.00384 -0.00164 -0.00102 0.00460 -0.00226 -0.00169 -0.00323 0.00730 0.00078 0.00037 0.00021 0.00876 -0.00041 0.01174 -0.01616 -0.01437 -0.01720 -0.00006 -0.01079 -0.02640 0.02226 0.03522 -0.02681 0.02473 -0.02291 0.01020 -0.00121 -0.00129 0.00758 0.04939 0.01133 0.00110 0.00370 0.13148 -0.00148 -0.01684 0.01440 -0.00846 0.00328 0.01066 0.00279 0.00443 -0.00004 -0.00044 -0.00070 -0.00018 -0.00022 0.00000 0.00068 -0.07454 -0.00464 -0.00167 -0.00284 0.00063 0.00016 0.00024 -0.00181 0.02147 0.00924 -0.00498 0.01009 0.05932 0.00159 -0.00406 0.00245 -0.03984 -0.10418 -0.16959 0.14254 -0.04682 -0.00157 -0.02377 0.00049 0.01731 -0.00351 -0.01424 -0.15400 0.28147 0.13065 0.10870 -0.73759 -0.37683 -0.16199 -0.28093 -0.22894 -0.13643 0.41416 0.01841 0.06131 -0.16984 0.29054 -0.14977 -1.20453 -0.08518 -0.32217 0.28772 0.34213 -0.39402 0.24261 0.01915 0.53222 0.37133 -0.28393 -0.03073 0.48455 0.04181 -0.51385 0.16658 -0.32235 -0.91566 -0.38690 0.28453 -0.12228 0.03357 0.07178 -0.02203 -0.44794 -0.11297 -0.02858 0.06906 0.14056 -0.18872 -0.02784 -0.02469 -0.17606 -0.02405 0.04780 0.06333 -0.27026 -0.04763 -0.06374 -0.05859 0.04662 0.01169 -0.00893 0.00081 -0.06634 -0.04587 -0.08811 -0.07619 0.00349 -0.00767 0.01866 0.07378 0.09704 -0.02597 -0.03976 0.05993 0.05040 0.10535 0.13305 -0.00068 -0.13148 0.14758 -0.25971 0.04052 -0.15004 -0.11799 -0.38495 -0.13599 0.08553 -0.20065 -0.04305 0.02387 -0.13008 -0.19255 0.21711 0.06449 0.05690 0.04535 0.04055 -0.00535 -0.01810 0.00168 0.02113 -0.04308 -0.10253 -0.05400 -0.01224 0.01740 0.14888 0.09075 -0.15551 -0.06415 -0.19996 -0.02213 -0.54831 0.05342 0.08112 0.40548 -0.25829 -0.32425 0.08199 -0.01696 0.26585 -0.06945 0.07490 -0.01294 -0.00076 0.11464 -0.07998 0.25364 0.11947 -0.06971 0.02568 -0.07171 -0.01517 0.03302 0.04918 -0.00298 0.14314 -0.04292 0.25825 -0.40293 0.58356 -0.27121 0.01882 -0.80103 -0.39187 0.34698 0.12287 0.09418 -0.56046 0.09971 -0.77258 -0.13801 0.14399 0.02735 0.12629 -0.10207 0.03485 -0.08210 -0.05917 -0.09846 0.10951 0.14131 0.18197 0.22018 0.07962 0.14547 0.09710 0.15816 0.42882 -1.19946 0.87974 1.42868 -0.86569 -0.31351 -0.24393 -0.07286 -0.04548 0.50217 -0.00282 -0.05114 0.00540 0.01765 0.03410 -0.07490 -0.02039 -0.07046 -0.05455 -0.02736 0.00952 0.16155 0.23105 0.04651 0.00592 -0.00299 0.06011 0.01555 0.01267 0.00112 0.01407 -0.00179 -0.00112 0.00794 0.00001 -0.00002 -0.00003 -0.00009 -0.01091 0.00245 -0.00025 0.00061 -0.00222 0.00493 -0.00015 -0.00258 -0.00895 0.00586 -0.16554 -0.00845 -0.00504 0.00241 0.00009 0.00074 0.00021 0.00033 -0.01041 0.00443 0.00071 0.00006 0.00335 0.05784 -0.00168 0.00237 0.00085 0.00091 0.01409 -0.00054 -0.00002 -0.00002 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 12.0029 3.4061 3.8842 13.0674 -144.2961 -159.4785 -174.3328 10.5034 25.3127 2.1657 15.0731 -0.1093 -14.9637 10.5034 25.3127 2.1657 146.2512 178.0382 -2.1003 146.9744 31.5947 22.5828 113.8894 -73.3240 55.1861 49.1580 -17158.7989 -7136.9692 -1412.9801 441.5961 733.5530 836.9399 10.1582 48.6657 77.2854 -3373.9562 -3228.5078 -1548.8817 266.2683 -93.5068 46.9470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.3241999999997 AuxInfo=1/0/N:32,30,28,15,13,25,26,22,23,31,21,18,27,17,24,11,20,12,16,29,14,19,10,8,9,7,5,6,2,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,31.1/rA:55SO1OO1O1O1NNNNCCCC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s2s7s12;s13;s7;s15s16;s9s17;s3s4s16;s5s8;s20;s9;s9;s1s21;s22;s23;s25s26;s24;s6s10s27;s28;s1s30;s10;s11;s12;s13;s13;s15;s15;s8;s18;s18;s21;s21;s22;s23;s3;s25;s26;s28;s30;s31;s10;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1799247 0.0521625 0.0477826 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= 342 342 342 342 342 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 29403 NPrTT= 150071 LenC2= 21453 LenP2D= 63271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 1.17D-03 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 334 334 335 336 336 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1842.41449523358 -1842.29135026155 0.123144972035 -1842.31505294246 -0.023702680915 -1838.65494552251 3.660107419953 -1842.92501659096 -4.270071068449 -1838.28303463975 4.641981951214 -1842.80086841442 -4.517833774669 -1843.10708376330 -0.306215348886 -1843.13501204580 -0.027928282499 -1843.14036469855 -0.005352652747 -1843.14145973953 -0.001095040981 -1843.14164299714 -0.000183257607 -1843.14167535739 -0.000032360254 -1843.14165542284 0.000019934552 -1843.14168594314 -0.000030520301 -1843.14168835217 -0.000002409028 -1843.14173558929 -0.000047237125 -1843.14174428258 -0.000008693287 -1843.14172880863 0.000015473949 -1843.14174426203 -0.000015453402 -1843.14174497412 -0.000000712089 -1843.14174503741 -0.000000063290 -1843.14174503842 -0.000000001009 -1843.14174503854 -0.000000000123 -1843.14174503861 -0.000000000070 -1843.14174503866 -0.000000000047 -1843.14174503864 0.000000000019 -1843.14174503869 -0.000000000049 -1843.14174504 28 1.837912440988e+03 -1.081042535557e+04 3.870344730280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 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. 4.72229473e+00 1.34007855e+00 1.52816522e+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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049265020 0.000270860 0.013842251 -0.002484408 -0.030765244 -0.045831670 0.000250498 0.021227663 -0.022786769 0.030801146 -0.043716558 0.003235832 0.005243530 -0.004600907 0.046535172 0.024124032 -0.003006383 -0.026874715 0.039986584 0.021832119 0.010244803 0.002087990 -0.002113234 0.004641497 -0.002174685 -0.016229176 0.011419627 -0.000279621 -0.027749002 0.004587213 -0.008960364 0.002570706 0.017015459 -0.021742020 0.016523359 -0.012016780 -0.004331647 0.005315799 0.006588829 -0.039190599 0.002295391 0.015006876 -0.003236118 -0.001536414 -0.006742783 0.014090150 -0.008811643 0.001587184 -0.000110449 0.006915497 0.036382070 -0.007375083 -0.023927962 -0.005187672 -0.016960979 0.015462906 0.005924103 0.000840031 -0.008588840 -0.036635539 0.003672857 0.004242654 -0.005380988 0.011221450 0.002504781 -0.026124176 0.002345125 0.020183241 0.017605108 0.007093549 -0.030425320 -0.013363124 -0.001014854 -0.012933206 -0.012243806 -0.008065040 -0.005102371 0.016692806 -0.006850801 0.007617323 0.006788536 0.007568716 -0.000762351 -0.002404506 -0.003514470 0.043003473 0.007199847 0.007966808 0.004222542 -0.000353459 0.012444955 0.032281014 0.004847675 0.000937690 0.003264148 -0.003670098 -0.002391617 0.003352602 -0.000676663 -0.001154759 -0.001743394 0.005983142 -0.003011537 0.002803520 0.002904630 -0.001893378 -0.005051793 -0.000522678 0.005048334 -0.002129122 0.004885419 0.001085958 0.009688297 0.003784688 0.000801736 -0.003482796 -0.004318812 0.001275940 -0.004475066 -0.004591134 -0.002171858 0.002075351 0.004185049 -0.000917503 -0.002572674 -0.007377437 -0.005302411 0.001434469 0.001520710 -0.001223019 -0.005094098 -0.001882706 -0.001456737 -0.001798935 0.004986660 0.001529334 -0.007925608 -0.012982584 0.004007321 0.002888506 -0.003332329 0.001799061 0.003343370 0.002769983 0.005508745 -0.003339428 -0.002786823 0.004796251 0.004373103 -0.000559919 -0.001719514 0.004330815 0.001353896 -0.005286054 -0.001002175 0.002816787 0.001918556 0.006361418 0.003323519 -0.000344282 0.009067289 -0.007478608 0.003982481 -0.000568514 -0.002533593 0.049265020 0.013924303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1843.20292412251 -1843.20293709089 -0.000012968383 -1843.20293703915 0.000000051740 -1843.20293712327 -0.000000084119 -1843.20293714773 -0.000000024455 -1843.20293715124 -0.000000003516 -1843.20293715190 -0.000000000652 -1843.20293715197 -0.000000000077 -1843.20293715191 0.000000000069 -1843.20293715 9 1.835475439426e+03 -1.068896992770e+04 3.812099829466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.187030 -18.929957 -18.890806 -18.862658 -18.859043 -18.818541 -14.256662 -14.158563 -14.156508 -14.118772 -10.169707 -10.134026 -10.129315 -10.118304 -10.118249 -10.102724 -10.095912 -10.095260 -10.093997 -10.087597 -10.079812 -10.063980 -10.055789 -10.054962 -10.037489 -10.030425 -10.013564 -10.012706 -9.999019 -9.998601 -9.983475 -9.980520 -7.788696 -5.810513 -5.805743 -5.800473 -1.144036 -1.091451 -1.074103 -1.074013 -1.060314 -1.034871 -1.010742 -0.969742 -0.937978 -0.928270 -0.889022 -0.883190 -0.877550 -0.849942 -0.824971 -0.791448 -0.778348 -0.766981 -0.751309 -0.745442 -0.742113 -0.726799 -0.721233 -0.704346 -0.671688 -0.666045 -0.657182 -0.650955 -0.625829 -0.622727 -0.613521 -0.609653 -0.588903 -0.586905 -0.580040 -0.571556 -0.569470 -0.562563 -0.548461 -0.546027 -0.539915 -0.534346 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0.161093 0.170187 0.171805 0.173921 0.176003 0.185184 0.192633 0.195067 0.196593 0.201879 0.204753 0.210866 0.215506 0.217546 0.219415 0.222792 0.231095 0.232817 0.234457 0.234818 0.243155 0.244417 0.250255 0.256569 0.263641 0.267275 0.270140 0.276793 0.280278 0.283484 0.288328 0.293582 0.297313 0.298049 0.305504 0.307718 0.313406 0.315538 0.326334 0.332342 0.335926 0.337278 0.341331 0.346848 0.352921 0.359511 0.360550 0.369269 0.372675 0.381889 0.392206 0.399268 0.403131 0.408353 0.416940 0.421752 0.423628 0.426881 0.429620 0.444111 0.447073 0.450014 0.454324 0.454706 0.477682 0.489300 0.493078 0.507675 0.513452 0.521553 0.528214 0.529193 0.531991 0.542891 0.545623 0.551667 0.568474 0.569426 0.597743 0.598408 0.614269 0.626275 0.639273 0.643830 0.653860 0.662020 0.662981 0.670762 0.684635 0.689074 0.705287 0.715025 0.718855 0.729387 0.744847 0.755488 0.756241 0.765929 0.773427 0.779363 0.780277 0.786763 0.793907 0.799552 0.804498 0.812977 0.823377 0.834704 0.841184 0.848346 0.853244 0.859705 0.871349 0.874791 0.884144 0.910866 0.917748 0.925267 0.936471 0.941346 0.947292 0.950539 0.971319 0.971934 0.985288 1.004484 1.012298 1.020499 1.028499 1.033556 1.041059 1.046444 1.052095 1.064815 1.073453 1.089759 1.113092 1.135020 1.158481 1.182823 1.191722 1.221944 1.232933 1.254893 1.260572 1.288877 1.314579 1.349545 1.378307 1.409235 1.495937 1.560434 1.571295 1.580596 1.619034 1.641711 5.023606 5.044812 5.159755 7.345377 22.134482 22.217201 22.265236 22.339911 22.345890 22.365173 22.367567 22.400266 22.415876 22.422324 22.437830 22.456251 22.473195 22.495477 22.528087 22.530271 22.539841 22.566451 22.570770 22.583056 22.604775 22.652008 31.280651 31.349592 31.410648 31.430511 41.354601 41.431233 41.432307 41.434725 41.478023 191.603099 121.095948 29.115049 29.116662 29.116448 29.117460 29.117503 22.045423 22.046204 22.044024 22.044700 15.956359 15.956701 15.954556 15.956475 15.954259 15.954252 15.955051 15.956420 15.953347 15.957966 15.952796 15.956289 15.956530 15.957447 15.956849 15.957722 15.955445 15.956462 15.955217 15.955790 15.955642 15.956448 18.391867 17.453971 17.460137 17.469822 2.504576 1.910949 2.515836 2.445469 2.836601 2.405709 2.008537 2.129056 2.091008 1.635324 1.647490 1.707041 1.690286 1.589690 1.540510 1.562333 1.599216 1.600173 1.797248 1.631480 2.038732 1.590661 1.664958 1.696922 1.521391 1.680594 1.498823 1.421472 1.484560 1.585547 1.545157 1.511334 1.338014 1.335514 1.513189 1.340561 1.456730 1.464401 1.425284 1.835087 1.507157 1.446392 1.546214 1.302368 1.303115 1.377997 1.631585 1.461437 1.453194 1.474498 1.489619 1.398435 1.500103 1.404120 1.383622 1.916997 1.608845 1.739801 2.146936 1.445478 1.534287 1.628527 1.569086 1.562451 1.445196 1.707695 1.383012 1.486489 1.580009 1.240604 2.062933 1.850170 1.609302 1.861945 2.409694 1.983527 2.370061 2.277190 1.897762 2.003313 1.872755 1.765760 1.637334 1.758293 1.837580 1.565187 2.218825 2.093163 1.650831 2.078552 2.121996 1.507590 1.908211 1.927563 1.595196 1.479332 1.610890 1.467617 1.617108 1.641708 2.022701 2.137143 1.529713 1.375230 1.530874 1.592191 1.537242 1.622358 1.507733 1.439023 1.425171 1.480399 1.657047 1.348311 1.262665 1.639085 1.324943 1.414492 1.547222 1.412996 1.321279 1.763213 1.503299 1.367797 1.011565 1.378673 1.704779 1.524908 1.843594 1.587283 1.586814 1.534458 1.739768 1.812726 1.746892 1.631365 1.620571 1.514500 1.863677 1.750671 1.602124 1.661811 1.622209 1.488806 1.279059 1.362897 1.708652 1.920832 1.250775 1.467518 1.897211 1.606821 1.408993 1.809602 1.487781 1.857773 1.974334 1.944424 1.783592 1.599576 1.712240 1.738908 1.715735 1.732222 1.692525 1.744469 1.878920 2.013129 1.723161 2.697576 1.639545 2.084404 2.167787 1.848153 2.034349 1.947681 2.128270 1.727078 2.117653 1.865183 1.790695 1.636831 1.835647 2.217452 1.846947 1.905119 2.065807 1.836243 1.910774 2.053828 2.362892 2.118971 2.207732 2.212676 2.265655 2.312752 2.048152 2.718133 2.069634 2.499487 2.736803 2.178408 2.683998 2.530136 2.519186 2.230799 2.435764 2.517421 2.745919 2.867976 2.096117 2.317155 2.202545 2.373693 2.303241 2.224188 2.197004 2.264925 2.345819 2.163501 2.549541 2.303701 2.228759 2.318489 2.259545 2.222238 2.347109 2.460581 2.493252 2.527577 2.492935 2.519087 2.475508 2.523836 2.541518 2.573869 2.855541 2.784725 2.717723 2.727567 2.625568 2.677876 2.650781 2.843223 2.719405 2.863970 2.871567 2.729205 2.851588 2.750682 2.751975 2.931491 2.914691 2.798604 2.780502 2.900912 2.821402 2.823622 2.848900 2.929959 2.961940 2.935081 2.948448 2.908338 2.785183 2.926853 2.886728 2.904169 2.744549 2.728418 3.028029 2.799448 2.720423 2.813375 2.671734 2.726407 2.771091 2.806236 2.863993 2.870369 2.718889 2.872680 2.868629 2.844958 2.710477 2.922638 2.957101 3.191867 3.313007 3.224746 3.126064 2.735684 2.871975 3.241043 3.826896 3.798065 3.727239 4.877712 5.020686 4.988588 5.133838 5.226903 13.839445 13.893865 13.875255 29.779594 57.410155 57.413039 57.406436 57.406373 57.406557 57.407371 57.404558 57.401763 57.408738 57.400136 57.392192 57.393818 57.390576 57.407511 57.399488 57.404044 57.382443 57.382370 57.385591 57.386131 57.397772 57.386724 80.071413 80.073319 80.073412 80.072343 105.852396 105.844344 105.844836 105.841388 105.844858 495.252164 1.835475439426D+03 PT48049.300S 2017-04-26T15:34:38.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74103 1.22737 0.97729 1.00720 1.09847 0.82810 1.80125 1.79286 1.80417 0.20915 0.21072 0.20937 0.75344 0.64117 0.78160 0.52397 0.28613 0.74456 1.13248 0.85917 0.97925 0.83635 1.29981 1.03653 1.06115 0.40316 0.28507 0.23478 1.13230 0.85939 0.95345 0.87536 1.23355 1.22153 1.02150 0.46562 0.42117 0.19056 1.13250 0.85913 0.97798 0.85432 1.04397 1.05050 1.29648 0.31236 0.21563 0.42502 1.13246 0.85921 0.97354 0.83873 1.16232 1.17805 1.06179 0.40366 0.40651 0.19312 1.13251 0.85917 0.97567 0.86030 1.04198 1.31471 1.02596 0.29010 0.44715 0.26986 1.15914 0.83082 0.83579 0.67366 0.99757 1.07677 1.06767 0.06524 0.24482 0.24347 1.15916 0.83113 0.82381 0.71751 1.07602 1.05772 0.98224 0.31392 0.28192 0.17086 1.15923 0.83089 0.85484 0.61915 1.03253 1.03832 1.03348 0.31748 0.07708 0.01556 1.15916 0.83119 0.82686 0.70011 1.06653 0.96611 1.07577 0.30837 0.11499 0.33829 1.17435 0.81398 0.74469 0.53854 0.83391 0.89670 0.87237 0.01640 0.11074 0.05263 1.17432 0.81397 0.73581 0.63904 0.87141 0.85929 0.88336 0.07853 0.10854 0.08893 1.17419 0.81420 0.72253 0.63421 0.86075 0.94945 0.89066 0.07428 0.25248 0.11726 1.17442 0.81398 0.78681 0.23880 0.87831 0.81360 0.84968 0.16147 0.13386 0.10504 1.17422 0.81414 0.72275 0.64942 0.88181 0.91960 0.88960 0.10829 0.17568 0.17700 1.17419 0.81388 0.76167 0.30359 0.85797 0.85983 0.93278 -0.03909 0.12282 -0.02880 1.17425 0.81404 0.73636 0.39614 0.86722 0.86631 0.87991 -0.16627 0.18964 -0.04369 1.17422 0.81406 0.72867 0.79075 0.89896 0.81326 0.96837 0.09777 0.10289 0.30846 1.17445 0.81375 0.80383 0.22519 0.80712 0.85510 0.85431 0.19209 0.11632 0.12537 1.17452 0.81406 0.79331 0.23296 0.80315 0.81462 0.88042 0.10780 0.08150 0.02984 1.17416 0.81413 0.72155 0.70582 0.93872 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0.22972 0.51829 0.25156 0.49314 0.17228 0.50953 0.17111 0.51196 0.20984 0.51512 0.24614 0.50815 0.22042 0.51297 0.18619 0.51267 0.18455 0.47225 0.12170 0.50287 0.18162 0.51161 0.21473 0.51850 0.23927 0.51632 0.23588 0.50966 0.20923 0.50159 0.18283 0.51322 0.25061 0.51264 0.23053 0.50656 0.21097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.362157 -0.127759 -0.374412 -0.167900 -0.209397 -0.217402 -0.194943 -0.414303 0.021434 -0.387377 -0.054323 -0.253200 -0.489998 0.044041 -0.512523 0.241159 0.286083 -0.697405 0.032482 0.267823 -0.657767 -0.113606 -0.154782 -0.059954 -0.300213 -0.329607 0.325193 -0.302684 0.196552 -0.147576 -0.547191 -0.591837 0.303848 0.314078 0.274268 0.247377 0.256162 0.230152 0.334580 0.319364 0.278206 0.238736 0.271433 0.300838 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0.33234 0.33593 0.33728 0.34133 0.34685 0.35292 0.35951 0.36055 0.36927 0.37267 0.38189 0.39221 0.39927 0.40313 0.40835 0.41694 0.42175 0.42363 0.42688 0.42962 0.44411 0.44707 0.45001 0.45432 0.45471 0.47768 0.48930 0.49308 0.50767 0.51345 0.52155 0.52821 0.52919 0.53199 0.54289 0.54562 0.55167 0.56847 0.56943 0.59774 0.59841 0.61427 0.62628 0.63927 0.64383 0.65386 0.66202 0.66298 0.67076 0.68464 0.68907 0.70529 0.71503 0.71885 0.72939 0.74485 0.75549 0.75624 0.76593 0.77343 0.77936 0.78028 0.78676 0.79391 0.79955 0.80450 0.81298 0.82338 0.83470 0.84118 0.84835 0.85324 0.85971 0.87135 0.87479 0.88414 0.91087 0.91775 0.92527 0.93647 0.94135 0.94729 0.95054 0.97132 0.97193 0.98529 1.00448 1.01230 1.02050 1.02850 1.03356 1.04106 1.04644 1.05210 1.06481 1.07345 1.08976 1.11309 1.13502 1.15848 1.18282 1.19172 1.22194 1.23293 1.25489 1.26057 1.28888 1.31458 1.34954 1.37831 1.40923 1.49594 1.56043 1.57129 1.58060 1.61903 1.64171 5.02361 5.04481 5.15975 7.34538 22.13448 22.21720 22.26524 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.18703 -18.92996 -18.89081 -18.86266 -18.85904 -18.81854 -14.25666 -14.15856 -14.15651 -14.11877 -10.16971 -10.13403 -10.12931 -10.11830 -10.11825 -10.10272 -10.09591 -10.09526 -10.09400 -10.08760 -10.07981 -10.06398 -10.05579 -10.05496 -10.03749 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1.15933 0.83079 0.82915 0.76641 0.95249 1.09265 1.00278 0.06653 0.34659 0.21225 1.15913 0.83113 0.82195 0.72909 1.06362 1.05368 1.00468 0.30242 0.27097 0.17090 1.15935 0.83087 0.85181 0.67701 1.01235 1.02142 1.01128 0.28641 0.18611 0.00466 1.15917 0.83119 0.82610 0.71273 1.05789 1.01316 1.03140 0.29961 0.20144 0.25239 1.17442 0.81401 0.74461 0.54661 0.83405 0.94178 0.79624 0.01035 0.19562 -0.00183 1.17433 0.81401 0.73588 0.61112 0.85448 0.87060 0.88401 0.06210 0.12937 0.06771 1.17423 0.81422 0.72202 0.64251 0.84650 0.92332 0.91425 0.05966 0.18210 0.18171 1.17462 0.81395 0.79082 0.29170 0.82751 0.76309 0.86479 0.15510 0.14856 0.06985 1.17426 0.81416 0.72137 0.66633 0.88646 0.92303 0.86607 0.12425 0.20653 0.13276 1.17434 0.81393 0.75618 0.44525 0.83817 0.82589 0.91859 -0.02386 0.18982 -0.02100 1.17436 0.81405 0.74418 0.40572 0.86508 0.80274 0.89893 -0.16943 0.20400 -0.12738 1.17431 0.81406 0.72992 0.79386 0.84339 0.78647 1.01379 0.07150 0.08827 0.31953 1.17460 0.81382 0.80459 0.23353 0.83237 0.73946 0.87826 0.08223 0.16007 0.12860 1.17459 0.81411 0.79451 0.26895 0.82397 0.80879 0.83327 0.09781 0.10341 0.04895 1.17419 0.81415 0.72007 0.71717 0.90674 0.91407 0.88688 0.16959 0.16645 0.11700 1.17444 0.81403 0.77676 0.49793 0.79691 0.90579 0.87320 0.11694 0.10198 0.08671 1.17439 0.81411 0.77195 0.47395 0.83547 0.86943 0.88364 0.14103 0.06509 0.09631 1.17443 0.81399 0.74218 0.56726 0.85205 0.81894 0.89561 0.14833 0.10201 -0.01117 1.17438 0.81394 0.75698 0.61211 0.80618 0.84641 0.96416 0.12927 0.03965 0.13732 1.17434 0.81399 0.75044 0.59652 0.80990 0.86876 0.94940 0.12999 0.11775 0.09154 1.17449 0.81384 0.77104 0.45725 0.78178 0.86333 0.91583 0.10778 0.04326 -0.21006 1.17440 0.81416 0.75279 0.50671 0.85523 0.87048 0.88824 0.15488 0.20969 0.04948 1.17447 0.81406 0.78799 0.21064 0.82549 0.85031 0.83275 0.12331 0.09197 0.07012 1.17442 0.81425 0.75991 0.45286 0.85736 0.84298 0.90933 0.12776 0.07813 0.10228 1.17445 0.81420 0.75811 0.63991 0.84187 0.89170 0.85672 0.17501 0.20531 0.14070 1.17424 0.81442 0.73393 0.70986 0.88573 0.82106 0.98594 0.15517 0.10475 0.21103 0.51428 0.17977 0.50813 0.19816 0.50734 0.21025 0.51106 0.26107 0.50967 0.24570 0.50921 0.25531 0.48026 0.14819 0.50152 0.18708 0.51011 0.22504 0.50203 0.22548 0.50343 0.23254 0.49822 0.15713 0.50977 0.19871 0.46323 0.12412 0.49782 0.18624 0.50897 0.23418 0.51011 0.22209 0.50929 0.23302 0.50571 0.22163 0.49646 0.18532 0.50795 0.24129 0.50792 0.24118 0.50214 0.20903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.240155 -0.129172 -0.374756 -0.282081 -0.273253 -0.242955 -0.258984 -0.407571 -0.041276 -0.385075 -0.055864 -0.203617 -0.460510 0.100006 -0.515230 0.082675 0.387747 -0.635105 0.152471 0.231631 -0.586314 -0.144684 -0.125375 -0.103624 -0.280379 -0.302622 0.281469 -0.276055 0.218893 -0.119281 -0.497966 -0.596131 0.305951 0.293708 0.282413 0.227864 0.244630 0.235483 0.371546 0.311399 0.264849 0.272491 0.264033 0.344640 0.291521 0.412645 0.315944 0.256854 0.267795 0.257692 0.272660 0.318221 0.250762 0.250898 0.288831 1.00000 4.26681066e+00 7.43387870e-01 1.86058357e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.8451 1.8895 4.7291 11.9813 -104.2090 -160.9356 -165.2759 18.2188 43.0541 3.1014 39.2645 -17.4621 -21.8024 18.2188 43.0541 3.1014 77.2654 -54.3383 -0.9176 192.7682 105.1348 129.0550 95.4725 -25.8482 88.0345 118.0554 -19684.0135 -4345.6755 -2447.3761 780.9352 313.3446 516.5292 119.5555 -848.2769 9.4581 -3610.0174 -3680.5564 -1109.4751 427.8065 -26.0139 -137.9823 0 -1843.2029372 3.524E-9 1.978E-5 29.1921967,-12.9826376,-16.209559,13.5452041,32.0096626,2.3058288 C01 [X(C22H23N4O5S1)] 4.4574914 0.240705 2.0740344 @ 0.000023725 0.000056889 0.000033494 0.000002806 -0.000002614 -0.000025530 -0.000002433 0.000030662 -0.000026593 0.000011708 0.000003911 -0.000012090 -0.000001977 -0.000018262 -0.000010457 0.000004164 -0.000007806 -0.000008189 -0.000011403 0.000061991 -0.000035882 -0.000015194 -0.000006069 -0.000014417 0.000014776 0.000011962 -0.000016532 -0.000008446 0.000002943 -0.000000421 -0.000009162 0.000039387 -0.000026675 0.000034763 -0.000070613 0.000013004 0.000010538 -0.000021174 0.000003180 0.000008706 -0.000020248 0.000058470 -0.000008006 -0.000002563 -0.000023249 0.000017444 -0.000024878 0.000003858 -0.000035044 0.000003599 0.000013979 0.000013492 -0.000005145 -0.000008802 -0.000001913 -0.000017922 0.000025186 -0.000000012 0.000034446 0.000023164 -0.000006507 -0.000001144 0.000010947 -0.000025358 -0.000022451 0.000031285 -0.000001445 -0.000002154 0.000003621 0.000028925 -0.000038662 0.000058505 0.000007010 0.000024805 -0.000017424 0.000018721 -0.000001941 0.000014177 -0.000027239 -0.000004011 -0.000016491 -0.000042520 -0.000017891 -0.000030234 0.000026470 -0.000001611 0.000037261 -0.000051554 -0.000036636 0.000007058 0.000005682 0.000023850 -0.000075612 -0.000002925 0.000014975 0.000003441 0.000003981 -0.000005728 0.000006893 -0.000007916 0.000023829 0.000006775 0.000002453 -0.000002721 -0.000000715 -0.000000150 -0.000000233 -0.000003916 0.000002420 -0.000004993 0.000002647 0.000005320 -0.000005303 0.000004733 -0.000002817 0.000005337 -0.000007002 -0.000004079 0.000005076 -0.000003202 0.000004537 0.000000912 -0.000001038 0.000013376 0.000011589 -0.000002966 -0.000002023 -0.000019416 -0.000014597 0.000007465 0.000000307 -0.000012629 -0.000002436 -0.000002506 -0.000001126 -0.000006940 -0.000002213 -0.000000612 -0.000005356 -0.000003352 -0.000000828 0.000000984 0.000004182 -0.000003703 0.000009770 0.000007937 -0.000014884 0.000000553 0.000002444 0.000015063 0.000016337 0.000001144 0.000026816 -0.000014071 0.000006672 -0.000003354 0.000006035 -0.000003834 -0.000000249 -0.000002104 -0.000005723 0.000013000 -0.000003133 0.000000970 0.000002862 432.3241999999997 AuxInfo=1/0/N:32,30,28,15,13,25,26,22,23,31,21,18,27,17,24,11,20,12,16,29,14,19,10,8,9,7,5,6,2,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,31.1/rA:55SO1OO1O1O1NNNNCCCC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s2s7s12;s13;s7;s15s16;s9s17;s3s4s16;s5s8;s20;s9;s9;s1s21;s22;s23;s25s26;s24;s6s10s27;s28;s1s30;s10;s11;s12;s13;s13;s15;s15;s8;s18;s18;s21;s21;s22;s23;s3;s25;s26;s28;s30;s31;s10;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000021247 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H23N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.3241999999997 1 1 AuxInfo=1/0/N:32,30,28,15,13,25,26,22,23,31,21,18,27,17,24,11,20,12,16,29,14,19,10,8,9,7,5,6,2,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,31.1/rA:55SO1OO1O1O1NNNNCCCC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s2s7s12;s13;s7;s15s16;s9s17;s3s4s16;s5s8;s20;s9;s9;s1s21;s22;s23;s25s26;s24;s6s10s27;s28;s1s30;s10;s11;s12;s13;s13;s15;s15;s8;s18;s18;s21;s21;s22;s23;s3;s25;s26;s28;s30;s31;s10;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4917.inp" -scrdir="/scratch/" chk=000021247-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021247 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000071 0.093040 0.023150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393370e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3198.1917017445 374 872 374 119 119 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 55 55 55 1.00e+00 60 F C22H23N4O5S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.3241999999997 AuxInfo=1/0/N:32,30,28,15,13,25,26,22,23,31,21,18,27,17,24,11,20,12,16,29,14,19,10,8,9,7,5,6,2,3,4,1/E:(6,7)(8,9)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1,31.1/rA:55SO1OO1O1O1NNNNCCCC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s2s7s12;s13;s7;s15s16;s9s17;s3s4s16;s5s8;s20;s9;s9;s1s21;s22;s23;s25s26;s24;s6s10s27;s28;s1s30;s10;s11;s12;s13;s13;s15;s15;s8;s18;s18;s21;s21;s22;s23;s3;s25;s26;s28;s30;s31;s10;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1799247 0.0521625 0.0477826 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= 29403 NPrTT= 150071 LenC2= 21453 LenP2D= 63271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 1.17D-03 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 334 334 336 336 336 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1842.48552294188 -1842.34260210494 0.142920836941 -1842.40008146020 -0.057479355257 -1838.29208104866 4.108000411539 -1841.25848229928 -2.966401250619 -1843.04582879716 -1.787346497881 -1843.06479553890 -0.018966741743 -1843.18209932984 -0.117303790941 -1843.19956380105 -0.017464471210 -1843.20200366139 -0.002439860334 -1843.20255071860 -0.000547057211 -1843.20263429828 -0.000083579684 -1843.20266511491 -0.000030816631 -1843.20267040151 -0.000005286596 -1843.20271546255 -0.000045061039 -1843.20271791730 -0.000002454757 -1843.20270693071 0.000010986596 -1843.20272243292 -0.000015502210 -1843.20272337646 -0.000000943543 -1843.20272342800 -0.000000051537 -1843.20272343214 -0.000000004139 -1843.20272343216 -0.000000000029 -1843.20272343234 -0.000000000173 -1843.20272343 23 1.835476374818e+03 -1.068897167516e+04 3.812100875162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443392 IEndB= 443392 NGot= 939524096 MDV= 939237595 LenX= 939237595 LenY= 939097278 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523168 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= 590000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 1.25D+03 1.85D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 4.80D+02 6.21D+00. 165 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.02D+00 8.33D-02. 165 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 5.90D-04 1.52D-03. 131 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 9.06D-08 1.81D-05. 14 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 9.15D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 3.06D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 808 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.743 53.732 257.431 23.989 4.877 291.008 657.104 118.928 455.266 85.444 31.613 670.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11867.300S 2017-04-26T16:24:29.000+02:00 -88.18702 -18.92995 -18.89078 -18.86264 -18.85905 -18.81855 -14.25665 -14.15856 -14.15649 -14.11878 -10.16968 -10.13402 -10.12931 -10.11829 -10.11825 -10.10271 -10.09587 -10.09524 -10.09399 -10.08760 -10.07981 -10.06395 -10.05579 -10.05496 -10.03748 -10.03043 -10.01356 -10.01271 -9.99902 -9.99860 -9.98347 -9.98052 -7.78869 -5.81051 -5.80573 -5.80047 -1.14402 -1.09145 -1.07409 -1.07401 -1.06030 -1.03487 -1.01073 -0.96974 -0.93798 -0.92827 -0.88901 -0.88319 -0.87755 -0.84994 -0.82497 -0.79145 -0.77834 -0.76698 -0.75130 -0.74544 -0.74211 -0.72680 -0.72122 -0.70434 -0.67169 -0.66605 -0.65718 -0.65095 -0.62582 -0.62273 -0.61351 -0.60965 -0.58890 -0.58690 -0.58004 -0.57155 -0.56947 -0.56256 -0.54846 -0.54602 -0.53991 -0.53434 -0.53003 -0.52919 -0.52547 -0.52012 -0.51635 -0.51126 -0.50107 -0.49517 -0.49320 -0.49069 -0.48440 -0.47423 -0.46908 -0.46818 -0.46497 -0.46148 -0.45248 -0.45090 -0.44464 -0.43552 -0.43192 -0.43108 -0.42097 -0.41962 -0.41728 -0.41419 -0.41130 -0.40052 -0.39951 -0.39246 -0.38740 -0.37408 -0.35983 -0.33976 -0.33283 -0.32810 -0.31721 -0.30861 -0.30013 -0.29685 -0.27325 -0.26151 -0.22203 -0.22128 -0.15159 -0.14799 -0.12393 -0.11127 -0.10373 -0.08319 -0.07183 -0.07160 -0.06943 -0.06359 -0.05299 -0.04998 -0.04040 -0.03462 -0.02470 -0.02050 -0.01580 -0.01342 -0.00590 -0.00289 0.00061 0.00442 0.00623 0.00978 0.01402 0.01658 0.02969 0.03688 0.03756 0.04065 0.04353 0.04651 0.05142 0.05375 0.06235 0.06593 0.07165 0.07528 0.07641 0.07736 0.08230 0.08289 0.08843 0.09068 0.09987 0.10174 0.10719 0.11125 0.11413 0.11987 0.12072 0.12617 0.12894 0.13581 0.13796 0.13938 0.14655 0.15108 0.15285 0.16071 0.16110 0.17019 0.17181 0.17390 0.17601 0.18518 0.19265 0.19507 0.19657 0.20193 0.20475 0.21087 0.21556 0.21757 0.21942 0.22281 0.23110 0.23285 0.23447 0.23483 0.24316 0.24444 0.25026 0.25657 0.26366 0.26729 0.27017 0.27682 0.28028 0.28349 0.28832 0.29358 0.29736 0.29807 0.30550 0.30772 0.31340 0.31553 0.32633 0.33235 0.33593 0.33729 0.34133 0.34685 0.35294 0.35951 0.36055 0.36929 0.37268 0.38188 0.39223 0.39928 0.40315 0.40835 0.41696 0.42176 0.42363 0.42688 0.42965 0.44413 0.44708 0.45003 0.45433 0.45471 0.47766 0.48928 0.49306 0.50771 0.51345 0.52155 0.52820 0.52920 0.53199 0.54289 0.54562 0.55173 0.56846 0.56944 0.59778 0.59845 0.61427 0.62629 0.63926 0.64385 0.65386 0.66204 0.66299 0.67079 0.68465 0.68908 0.70528 0.71502 0.71887 0.72938 0.74485 0.75549 0.75624 0.76593 0.77344 0.77937 0.78029 0.78676 0.79392 0.79956 0.80449 0.81297 0.82339 0.83469 0.84117 0.84834 0.85323 0.85972 0.87142 0.87480 0.88413 0.91087 0.91774 0.92531 0.93651 0.94137 0.94733 0.95056 0.97133 0.97194 0.98529 1.00449 1.01231 1.02053 1.02852 1.03356 1.04106 1.04646 1.05208 1.06485 1.07347 1.08976 1.11311 1.13502 1.15847 1.18283 1.19174 1.22195 1.23295 1.25488 1.26056 1.28886 1.31457 1.34953 1.37832 1.40922 1.49596 1.56046 1.57130 1.58062 1.61903 1.64174 5.02362 5.04480 5.15974 7.34538 22.13449 22.21723 22.26524 22.33991 22.34590 22.36518 22.36757 22.40029 22.41589 22.42233 22.43783 22.45626 22.47322 22.49549 22.52809 22.53028 22.53984 22.56646 22.57078 22.58306 22.60480 22.65201 31.28066 31.34959 31.41065 31.43052 41.35461 41.43125 41.43231 41.43475 41.47801 191.60311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.240167 -0.129242 -0.374845 -0.282252 -0.273255 -0.242897 -0.259009 -0.407575 -0.041400 -0.385187 -0.055837 -0.203676 -0.460741 0.100034 -0.515186 0.082628 0.388004 -0.634619 0.152659 0.231607 -0.586164 -0.144592 -0.125484 -0.103591 -0.280452 -0.302779 0.281789 -0.276078 0.218809 -0.119303 -0.497986 -0.596126 0.305938 0.293741 0.282463 0.227921 0.244591 0.235463 0.371547 0.311235 0.264745 0.272429 0.263989 0.344613 0.291547 0.412634 0.315957 0.256842 0.267799 0.257710 0.272659 0.318247 0.250771 0.250899 0.288837 1.00000 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 26 27 28 29 30 31 32 S O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 0.240167 -0.129242 0.037789 -0.282252 -0.273255 -0.242897 -0.259009 -0.036028 -0.041400 -0.066940 0.250101 0.090065 0.049643 0.100034 -0.035132 0.082628 0.388004 -0.058639 0.152659 0.231607 -0.049746 0.200021 0.166063 -0.103591 0.035505 -0.045937 0.281789 -0.008279 0.218809 0.138407 -0.225326 0.194381 1.00000 4.68122972e+00 5.55673021e-02 1.52098679e+00 3.99743407e+02 5.37319724e+01 2.57430780e+02 2.39888813e+01 4.87651188e+00 2.91008286e+02 -9.0927 -7.6144 -3.0252 -3.0003 -0.0016 -0.0016 0.0009 6.9926 10.5348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0958 6.8540 10.2172 19.8880 25.7209 28.3069 37.5597 53.5722 59.4749 61.4528 71.3710 76.8077 79.5651 98.9155 113.9733 123.5965 152.6295 169.9062 173.9523 185.5110 200.4750 226.2592 238.5287 268.7956 279.1853 289.8167 295.9765 309.4827 328.7301 350.7357 364.3921 394.7457 400.7720 407.8621 422.0477 436.9612 460.6013 470.2214 486.3544 496.3610 513.3174 543.0663 561.2581 563.3696 569.2513 590.7017 601.6257 604.7918 624.4815 630.3358 652.1609 657.7220 664.0292 671.2464 684.5711 696.9490 706.0521 708.2451 724.8661 744.1990 751.5640 778.7183 816.8211 820.8430 830.1847 842.7278 850.8882 859.4719 903.2328 907.8436 915.1843 919.4155 925.0191 954.7855 966.5254 988.3572 991.7470 1001.2826 1009.4306 1012.4813 1034.3660 1039.2734 1044.1550 1064.3168 1082.2393 1082.2794 1101.3969 1109.9442 1118.2074 1119.0913 1125.0955 1136.3477 1143.3749 1152.5726 1170.6619 1183.2429 1196.5525 1198.7583 1214.9800 1222.0415 1233.8881 1242.7285 1244.9681 1252.9321 1263.8477 1291.5373 1293.4077 1309.0267 1319.7343 1320.8113 1340.3746 1341.6952 1349.3437 1362.7248 1381.0172 1391.5123 1425.8030 1431.6269 1444.5574 1445.8983 1451.7847 1458.0828 1467.6517 1470.7205 1478.3101 1482.6316 1495.1376 1516.9183 1548.5771 1552.6443 1582.0691 1592.3405 1599.6219 1604.2369 1629.8429 1735.6720 2935.8608 2993.3472 2998.6323 3003.1291 3005.0175 3018.1333 3037.8738 3059.3211 3066.3603 3086.3827 3098.1000 3122.1676 3132.1970 3164.3108 3170.6290 3173.8637 3188.1205 3189.2410 3199.9703 3240.1425 3501.8158 3523.0028 3556.1482 5.5218 7.4146 5.4309 7.4412 5.3151 5.8348 5.6001 7.8545 6.3149 5.1550 4.6052 2.3130 1.6448 6.6087 4.4629 4.7399 4.5207 4.0914 7.1677 2.8782 5.6205 5.8568 7.9094 5.1407 2.4598 4.9532 4.3159 4.4334 6.0852 7.4735 6.9998 3.5848 2.7770 3.8680 3.0795 4.8726 5.0974 5.3614 3.0634 3.9422 4.1254 4.0647 3.3694 2.7150 1.2295 4.8214 1.5142 3.0001 1.9400 3.1425 3.6384 5.2022 3.7886 4.8430 4.3949 5.0032 1.8842 1.9378 4.5213 5.0004 6.3322 4.7910 3.4633 4.2498 3.0544 1.3810 1.5141 2.1407 1.4621 2.3052 1.9387 1.9137 2.5923 3.6294 1.4245 4.7907 4.7007 5.1770 1.8931 1.6052 3.9369 1.6969 2.6894 2.3195 1.4874 1.5978 5.1556 1.6810 1.6368 1.3070 1.6760 1.6574 1.8319 2.6567 1.6304 1.8650 1.7905 1.4951 1.5819 1.3788 1.5449 1.3243 1.6849 1.6794 2.4996 1.4548 1.4668 2.3160 1.5228 1.4776 1.4870 2.2002 1.3619 1.7307 2.5810 4.8106 1.1884 1.1360 1.1591 1.3255 1.4439 1.5297 2.1187 1.0910 6.8663 1.0443 1.6567 1.5758 5.9789 6.0551 6.5132 8.5305 8.1190 8.1282 5.3003 12.7183 1.0663 1.0837 1.0347 1.0799 1.0629 1.0780 1.0636 1.0868 1.0975 1.1029 1.1001 1.1020 1.0999 1.0924 1.0911 1.0933 1.0987 1.0956 1.0984 1.1007 1.0785 1.0650 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