Gaussian 09 GINC-KIMIK2032 CBGUSER 000289933 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.2209999999998 0 1 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3494.inp" -scrdir="/scratch/" chk=000289933.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289933 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 26 9 44 13 24 25 25 10 12 13 7 9 32 11 37 9 10 11 27 13 28 29 18 30 14 15 31 16 33 34 17 35 36 19 38 39 19 40 41 20 21 42 43 22 45 23 46 24 47 24 48 26 49 50 51 1.4152 0.9927 1.2119 1.3992 1.3931 1.2018 1.491 1.4879 1.3904 1.4378 1.4926 1.0398 1.5149 1.0371 1.5578 1.5458 1.5506 1.113 1.557 1.1106 1.1104 1.5138 1.1184 1.5427 1.5425 1.1285 1.5344 1.1054 1.1066 1.5345 1.1066 1.1052 1.5351 1.1064 1.1078 1.5351 1.1078 1.1063 1.4014 1.4069 1.1063 1.1068 1.3985 1.09 1.3917 1.095 1.3949 1.0925 1.4055 1.088 1.4881 1.1021 1.1023 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 24 10 10 12 7 7 9 6 6 11 9 9 9 10 10 11 1 1 1 6 6 8 5 5 5 8 8 28 7 7 7 8 8 18 5 5 5 14 14 15 2 2 5 12 12 12 16 16 33 12 12 12 17 17 35 14 14 14 19 19 38 15 15 15 19 19 40 11 11 20 16 16 16 17 17 42 18 18 22 18 18 23 20 20 24 21 21 24 3 3 22 3 3 4 25 25 25 49 49 50 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 44 25 12 13 13 9 32 32 11 37 37 10 11 27 11 27 27 6 8 13 8 13 13 8 28 29 28 29 29 8 18 30 18 30 30 14 15 31 15 31 31 5 9 9 16 33 34 33 34 34 17 35 36 35 36 36 19 38 39 38 39 39 19 40 41 40 41 41 20 21 21 17 42 43 42 43 43 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 4 26 26 49 50 51 50 51 51 110.9434 124.3375 122.2472 114.1302 123.6111 109.5334 107.6696 110.0363 109.5549 106.1125 109.4232 105.389 104.2589 110.2609 114.3029 110.7419 111.4722 110.1822 109.7153 111.5386 107.7619 111.1456 106.35 105.8634 110.1508 110.06 111.2389 112.2208 107.3322 106.2474 108.7614 109.3946 112.2762 110.7032 109.3682 110.7157 110.6218 106.2395 111.1266 108.9667 109.0227 126.0206 126.5217 107.379 109.8578 110.7389 109.985 109.8362 110.186 106.1794 109.836 109.9719 110.7353 110.1806 109.7928 106.2696 111.4245 109.7104 109.849 109.9777 109.8424 105.8871 111.4002 109.8552 109.7212 109.849 109.9851 105.8815 119.1682 121.1002 119.7269 111.3686 109.8619 109.7917 109.8632 109.7967 106.0181 120.8642 120.3663 118.769 120.4881 120.0029 119.5088 118.0548 120.6162 121.329 118.3771 121.6178 120.0043 125.3672 112.1388 122.4862 123.465 106.7629 129.7719 110.7155 110.6665 112.6675 107.2509 107.7016 107.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 44 44 44 25 25 24 24 12 12 12 13 13 13 10 10 10 13 13 13 10 10 12 12 9 9 32 32 7 7 7 32 32 32 6 6 6 37 37 37 10 10 10 11 11 11 27 27 27 9 9 9 11 11 11 27 27 27 9 9 9 10 10 10 27 27 27 1 1 6 6 8 8 7 7 8 8 30 30 5 5 5 15 15 15 31 31 31 5 5 5 14 14 14 31 31 31 12 12 12 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 11 11 21 21 11 11 20 20 18 18 45 45 18 18 46 46 20 20 47 47 21 21 48 48 3 3 3 4 4 4 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 9 9 9 24 24 25 25 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 6 8 13 22 23 4 26 8 28 29 8 28 29 14 15 31 14 15 31 2 9 2 9 11 37 11 37 1 8 13 1 8 13 8 18 30 8 18 30 1 6 13 1 6 13 1 6 13 5 28 29 5 28 29 5 28 29 7 18 30 7 18 30 7 18 30 2 5 2 5 2 5 20 21 20 21 20 21 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 17 42 43 17 42 43 17 42 43 16 42 43 16 42 43 16 42 43 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 3 23 3 23 3 22 3 22 49 50 51 49 50 51 -87.7353 153.7765 36.2008 8.2039 -172.7934 0.6438 -179.5239 174.7738 54.4138 -63.7391 -4.0339 -124.3939 117.4532 -62.1764 61.4681 179.6543 116.517 -119.8385 -1.6523 174.8591 -2.0757 -3.9301 179.1352 8.8818 -109.1481 -110.7585 131.2116 -118.0974 1.5822 117.7393 0.0794 119.759 -124.0839 -15.7216 105.3419 -135.2583 100.2248 -138.7118 -19.312 -130.2266 109.7982 -9.4592 109.0842 -10.891 -130.1484 -10.6783 -130.6534 110.0891 8.2495 127.8977 -111.835 122.1153 -118.2366 2.0307 -110.9794 8.6687 128.936 15.8167 -102.9606 134.4957 -98.7145 142.5081 19.9644 134.7581 15.9808 -106.5629 -50.0355 126.8794 73.3549 -109.7301 -169.6226 7.2924 111.5844 -67.6284 -131.1276 49.6596 -7.8319 172.9553 -178.7917 59.7059 -57.3428 57.8547 -63.6478 179.3036 -62.2967 176.2008 59.1522 178.6938 57.2741 -59.875 -57.8988 -179.3185 63.5324 62.2194 -59.2003 -176.3494 -56.1857 -178.2205 65.773 65.8556 -56.1792 -172.1857 -177.5141 60.4511 -55.5554 56.2765 -65.6787 178.3118 177.571 55.6159 -60.3936 -65.7178 172.327 56.3176 55.2882 177.2446 -66.536 177.1684 -60.8752 55.3441 -66.6744 55.282 171.5014 -55.3316 -177.2873 66.4897 66.6271 -55.3285 -171.5515 -177.2142 60.8301 -55.3929 -179.8332 -0.1021 -0.6093 179.1217 179.7741 -0.3749 0.5656 -179.5834 0.3729 -179.6391 -179.3624 0.6256 -0.2899 -179.961 179.8584 0.1873 178.8093 -0.0956 -1.1786 179.9165 -178.9801 0.0558 0.6965 179.7324 -120.9709 120.245 -0.2916 58.847 -59.9371 179.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 16575 LenP2D= 51136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00465 0.00483 0.00488 0.00535 0.00580 0.00601 0.00688 0.00836 0.00927 0.01084 0.01400 0.01473 0.01781 0.01843 0.01850 0.01874 0.02009 0.02047 0.02078 0.02088 0.02103 0.02110 0.02130 0.02138 0.02421 0.02775 0.03580 0.03635 0.03756 0.03924 0.04126 0.04164 0.04258 0.04452 0.04757 0.04773 0.04812 0.04888 0.05017 0.05382 0.05509 0.05512 0.05624 0.05966 0.06180 0.06311 0.06499 0.06562 0.07306 0.07375 0.07478 0.07697 0.07913 0.07926 0.08059 0.08093 0.08105 0.08202 0.08335 0.08624 0.09031 0.09482 0.10223 0.10668 0.12002 0.12030 0.13911 0.14220 0.15296 0.15958 0.15992 0.15995 0.16010 0.16031 0.16070 0.16340 0.16490 0.17490 0.17687 0.18703 0.21179 0.22026 0.22325 0.22978 0.24038 0.24340 0.24581 0.24922 0.24979 0.25049 0.25558 0.25992 0.26485 0.27120 0.27145 0.27224 0.27786 0.28698 0.28708 0.28891 0.29156 0.29366 0.30773 0.31590 0.31724 0.31922 0.32308 0.32530 0.32553 0.32766 0.32830 0.32852 0.32945 0.32959 0.32964 0.32989 0.32995 0.33003 0.33096 0.33147 0.33356 0.33435 0.33461 0.33620 0.34009 0.34402 0.34633 0.34815 0.35067 0.37783 0.39899 0.41051 0.41373 0.41568 0.42172 0.42679 0.44387 0.44968 0.45330 0.45521 0.46175 0.47639 0.48810 0.60195 0.85878 1.02523 RFO step: Lambda=-5.21389094D-07. 1 2 3 0.00118518 0.00000191 0.00000000 0.00000117 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.74159 1.88884 2.39828 2.70773 2.66370 2.36054 2.79978 2.79556 2.59738 2.74401 2.84043 1.94853 2.86603 1.94855 2.94708 2.95309 2.94503 2.07928 2.91723 2.08762 2.09496 2.88231 2.09110 2.93079 2.92742 2.09485 2.92592 2.09720 2.09026 2.92557 2.09127 2.09765 2.92434 2.09137 2.09616 2.92458 2.09598 2.09150 2.67557 2.68480 2.09155 2.09746 2.66830 2.07354 2.66162 2.06958 2.67283 2.05957 2.66810 2.06792 2.86074 2.08615 2.08638 2.07639 1.85738 2.18428 2.16191 1.97982 2.14095 1.91507 1.92411 1.89690 1.88217 1.89277 1.93598 1.81456 1.83091 1.92168 1.96503 1.93823 1.98235 1.92085 2.02097 1.88245 1.83629 1.97119 1.83298 1.83919 1.92879 1.92704 1.94876 1.93897 1.88173 1.79733 1.95423 1.86966 2.01600 1.93368 1.88744 1.95502 1.95183 1.82796 1.93898 1.88708 1.89770 2.22836 2.15909 1.89476 1.92917 1.91547 1.91024 1.90276 1.92994 1.87546 1.93029 1.91269 1.91351 1.92985 1.90108 1.87553 1.94510 1.91589 1.90448 1.92649 1.90654 1.86339 1.94405 1.90557 1.91596 1.90664 1.92622 1.86353 2.07896 2.13842 2.06517 1.94032 1.92153 1.90791 1.92120 1.90733 1.86387 2.13375 2.08307 2.06635 2.10134 2.10405 2.07779 2.06027 2.11492 2.10799 2.09419 2.11451 2.07448 2.19668 1.97486 2.11162 2.17936 1.91210 2.19173 1.90615 1.90539 1.94697 1.87139 1.91679 1.91554 -1.72681 2.47731 0.43063 0.05871 -3.08984 0.00479 -3.13753 2.96976 0.86200 -1.21831 -0.13860 -2.24635 1.95652 -1.17453 1.01524 3.06746 1.93083 -2.16258 -0.11036 3.01716 -0.07791 -0.09165 3.09647 0.34028 -1.75741 -1.74831 2.43719 -2.19761 -0.00894 1.98076 -0.09247 2.09621 -2.19728 -0.52230 1.65441 -2.56231 1.54795 -2.55853 -0.49207 -2.40320 1.75514 -0.32912 1.81334 -0.31150 -2.39576 -0.32579 -2.45064 1.74829 0.28774 2.38236 -1.79949 2.25972 -1.92884 0.17250 -1.77832 0.31630 2.41764 0.50193 -1.63380 2.49597 -1.46000 2.68746 0.53405 2.60125 0.46553 -1.68789 -0.67112 2.42620 1.45546 -1.73040 -2.83603 0.26130 1.70097 -1.40148 -2.53250 0.64824 -0.35491 2.82583 -3.09692 1.08698 -0.96719 0.98945 -1.10983 3.11919 -1.09160 3.09231 1.03814 3.09392 0.96193 -1.09262 -0.99068 -3.12267 1.10596 1.08400 -1.04799 -3.10254 -0.97446 -3.11426 1.13247 1.13241 -1.00739 -3.04384 -3.09257 1.05081 -0.98564 0.97605 -1.13105 3.11485 3.09795 0.99085 -1.04644 -1.12801 3.04807 1.01078 0.96339 3.09715 -1.14376 3.09709 -1.05233 0.98995 -1.14233 0.99143 3.03371 -0.96338 -3.09734 1.14410 1.14309 -0.99087 -3.03261 -3.09626 1.05296 -0.98878 -3.10311 0.03246 0.00099 3.13656 3.09713 -0.04193 -0.00561 3.13851 0.00395 -3.13458 -3.13168 0.01298 0.00521 -3.13670 -3.13888 0.00239 3.12972 -0.00440 -0.01492 3.13414 -3.13510 -0.00009 0.00681 -3.14136 -2.13060 2.11152 -0.00850 1.01026 -1.03081 3.13236 0.00007 0.00001 0.00004 0.00001 -0.00001 -0.00012 0.00000 0.00002 0.00010 0.00001 -0.00004 -0.00004 0.00003 0.00006 0.00009 -0.00001 0.00009 0.00001 -0.00004 0.00001 0.00000 -0.00010 0.00007 0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00002 -0.00007 -0.00001 0.00007 -0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00014 0.00000 0.00000 -0.00003 0.00003 0.00000 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-0.00001 -0.00001 0.00001 -0.00002 -0.00008 0.00043 0.00012 -0.00025 -0.00032 0.00012 -0.00013 0.00010 -0.00006 -0.00005 0.00003 0.00011 -0.00019 0.00027 0.00024 -0.00047 0.00001 0.00010 0.00001 0.00011 -0.00041 0.00032 -0.00012 0.00015 0.00007 -0.00001 -0.00008 0.00035 -0.00044 0.00007 0.00016 -0.00021 0.00000 -0.00007 0.00002 -0.00009 -0.00001 0.00010 0.00001 -0.00004 0.00006 -0.00006 0.00002 0.00001 -0.00002 0.00004 0.00002 0.00004 -0.00008 0.00000 -0.00004 0.00007 0.00002 -0.00005 -0.00004 0.00004 0.00003 0.00001 0.00010 -0.00008 -0.00003 -0.00003 0.00006 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00011 -0.00007 -0.00004 -0.00008 -0.00006 0.00014 0.00000 0.00009 -0.00009 0.00014 -0.00008 -0.00005 0.00017 -0.00004 -0.00012 -0.00030 0.00018 0.00013 0.00001 0.00009 -0.00007 -0.00012 0.00007 0.00002 0.00107 0.00081 0.00073 -0.00394 -0.00287 -0.00037 0.00111 0.00016 0.00059 0.00066 0.00056 0.00098 0.00106 0.00089 0.00108 0.00106 0.00046 0.00065 0.00063 0.00006 -0.00004 0.00045 0.00035 -0.00022 0.00023 -0.00068 -0.00023 -0.00011 -0.00013 -0.00022 0.00003 0.00002 -0.00007 0.00047 0.00051 0.00001 0.00006 0.00010 -0.00040 0.00060 0.00040 0.00082 0.00066 0.00047 0.00089 0.00065 0.00045 0.00088 -0.00084 -0.00099 -0.00120 -0.00095 -0.00110 -0.00131 -0.00100 -0.00114 -0.00136 -0.00062 -0.00077 -0.00040 -0.00067 -0.00082 -0.00045 -0.00057 -0.00072 -0.00035 -0.00070 -0.00061 -0.00068 -0.00059 -0.00062 -0.00053 0.00151 0.00073 0.00170 0.00092 0.00175 0.00097 0.00029 0.00039 0.00037 0.00002 0.00012 0.00010 0.00003 0.00013 0.00011 -0.00009 -0.00015 -0.00018 0.00013 0.00007 0.00003 0.00007 0.00000 -0.00003 -0.00015 -0.00011 -0.00021 -0.00023 -0.00019 -0.00029 -0.00025 -0.00021 -0.00031 -0.00010 -0.00003 -0.00006 -0.00004 0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00015 0.00013 0.00016 0.00018 0.00016 0.00019 0.00018 0.00016 0.00019 -0.00005 -0.00003 -0.00005 -0.00007 -0.00006 -0.00007 -0.00017 -0.00015 -0.00017 -0.00009 -0.00032 0.00066 0.00043 0.00022 -0.00104 -0.00056 -0.00182 -0.00028 -0.00034 -0.00005 -0.00011 0.00009 -0.00019 0.00133 0.00105 0.00092 -0.00021 0.00099 -0.00015 -0.00070 0.00031 -0.00042 0.00058 -0.00126 -0.00117 -0.00121 0.00024 0.00032 0.00028 2.74173 1.88878 2.39833 2.70773 2.66383 2.36049 2.79969 2.79560 2.59753 2.74406 2.84022 1.94845 2.86607 1.94865 2.94731 2.95296 2.94526 2.07938 2.91705 2.08766 2.09496 2.88196 2.09131 2.93083 2.92757 2.09491 2.92591 2.09716 2.09024 2.92569 2.09126 2.09761 2.92434 2.09134 2.09612 2.92460 2.09594 2.09147 2.67549 2.68479 2.09151 2.09742 2.66832 2.07347 2.66163 2.06955 2.67272 2.05952 2.66820 2.06784 2.86085 2.08612 2.08638 2.07628 1.85681 2.18447 2.16190 1.97981 2.14096 1.91505 1.92402 1.89733 1.88230 1.89252 1.93566 1.81468 1.83078 1.92177 1.96497 1.93818 1.98238 1.92097 2.02077 1.88272 1.83653 1.97072 1.83298 1.83929 1.92879 1.92715 1.94835 1.93929 1.88161 1.79748 1.95430 1.86966 2.01592 1.93403 1.88700 1.95509 1.95199 1.82775 1.93899 1.88701 1.89772 2.22827 2.15908 1.89486 1.92918 1.91543 1.91030 1.90270 1.92997 1.87546 1.93027 1.91273 1.91352 1.92989 1.90101 1.87553 1.94505 1.91596 1.90449 1.92645 1.90651 1.86343 1.94407 1.90558 1.91605 1.90656 1.92619 1.86350 2.07901 2.13842 2.06513 1.94031 1.92153 1.90793 1.92120 1.90732 1.86390 2.13386 2.08300 2.06632 2.10126 2.10399 2.07793 2.06027 2.11501 2.10790 2.09433 2.11443 2.07443 2.19685 1.97482 2.11150 2.17905 1.91228 2.19186 1.90615 1.90548 1.94691 1.87127 1.91686 1.91556 -1.72574 2.47812 0.43136 0.05478 -3.09272 0.00442 -3.13642 2.96992 0.86259 -1.21765 -0.13804 -2.24537 1.95758 -1.17364 1.01632 3.06852 1.93129 -2.16194 -0.10973 3.01721 -0.07795 -0.09120 3.09682 0.34005 -1.75717 -1.74900 2.43696 -2.19773 -0.00907 1.98054 -0.09243 2.09622 -2.19735 -0.52182 1.65492 -2.56230 1.54801 -2.55843 -0.49247 -2.40260 1.75554 -0.32830 1.81401 -0.31104 -2.39487 -0.32514 -2.45019 1.74916 0.28690 2.38137 -1.80069 2.25878 -1.92994 0.17119 -1.77931 0.31516 2.41628 0.50131 -1.63457 2.49557 -1.46066 2.68665 0.53360 2.60068 0.46481 -1.68824 -0.67183 2.42559 1.45478 -1.73099 -2.83665 0.26077 1.70247 -1.40075 -2.53080 0.64916 -0.35316 2.82680 -3.09664 1.08737 -0.96682 0.98947 -1.10971 3.11929 -1.09156 3.09244 1.03825 3.09384 0.96179 -1.09280 -0.99055 -3.12260 1.10600 1.08406 -1.04799 -3.10257 -0.97460 -3.11437 1.13226 1.13218 -1.00758 -3.04413 -3.09282 1.05060 -0.98595 0.97595 -1.13108 3.11479 3.09791 0.99088 -1.04644 -1.12808 3.04808 1.01076 0.96353 3.09728 -1.14359 3.09727 -1.05217 0.99014 -1.14216 0.99159 3.03391 -0.96343 -3.09737 1.14405 1.14302 -0.99092 -3.03269 -3.09643 1.05281 -0.98895 -3.10319 0.03215 0.00165 3.13699 3.09735 -0.04297 -0.00617 3.13669 0.00367 -3.13492 -3.13173 0.01286 0.00530 -3.13690 -3.13754 0.00345 3.13065 -0.00462 -0.01393 3.13399 -3.13579 0.00022 0.00639 -3.14078 -2.13186 2.11035 -0.00971 1.01049 -1.03049 3.13264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000027 0.006345 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.722199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 26 9 44 13 24 25 25 10 12 13 7 9 32 11 37 9 10 11 27 13 28 29 18 30 14 15 31 16 33 34 17 35 36 19 38 39 19 40 41 20 21 42 43 22 45 23 46 24 47 24 48 26 49 50 51 1.4508 0.9995 1.2691 1.4329 1.4096 1.2491 1.4816 1.4793 1.3745 1.4521 1.5031 1.0311 1.5166 1.0311 1.5595 1.5627 1.5584 1.1003 1.5437 1.1047 1.1086 1.5253 1.1066 1.5509 1.5491 1.1085 1.5483 1.1098 1.1061 1.5481 1.1067 1.11 1.5475 1.1067 1.1092 1.5476 1.1091 1.1068 1.4158 1.4207 1.1068 1.1099 1.412 1.0973 1.4085 1.0952 1.4144 1.0899 1.4119 1.0943 1.5138 1.1039 1.1041 1.0988 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 24 10 10 12 7 7 9 6 6 11 9 9 9 10 10 11 1 1 1 6 6 8 5 5 5 8 8 28 7 7 7 8 8 18 5 5 5 14 14 15 2 2 5 12 12 12 16 16 33 12 12 12 17 17 35 14 14 14 19 19 38 15 15 15 19 19 40 11 11 20 16 16 16 17 17 42 18 18 22 18 18 23 20 20 24 21 21 24 3 3 22 3 3 4 25 25 25 49 49 50 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 44 25 12 13 13 9 32 32 11 37 37 10 11 27 11 27 27 6 8 13 8 13 13 8 28 29 28 29 29 8 18 30 18 30 30 14 15 31 15 31 31 5 9 9 16 33 34 33 34 34 17 35 36 35 36 36 19 38 39 38 39 39 19 40 41 40 41 41 20 21 21 17 42 43 42 43 43 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 4 26 26 49 50 51 50 51 51 106.4201 125.1502 123.8684 113.4355 122.6675 109.7256 110.2431 108.6846 107.8406 108.4476 110.9234 103.9666 104.9035 110.104 112.588 111.0524 113.5803 110.0569 115.7929 107.8565 105.2116 112.941 105.0219 105.3776 110.5113 110.4112 111.6556 111.0948 107.8154 102.9794 111.969 107.1238 115.5081 110.792 108.1422 112.0145 111.8317 104.7346 111.0955 108.1217 108.7302 127.6756 123.7066 108.5619 110.5334 109.7484 109.4486 109.0202 110.5775 107.4557 110.5976 109.5891 109.6358 110.5725 108.9241 107.4601 111.4458 109.7723 109.1185 110.3799 109.2369 106.7643 111.3856 109.1811 109.7763 109.2422 110.3642 106.7724 119.1154 122.5222 118.3257 111.1723 110.0958 109.3153 110.0767 109.2821 106.792 122.2548 119.351 118.3934 120.3981 120.553 119.0487 118.0448 121.1759 120.7791 119.9883 121.1525 118.8592 125.8605 113.1512 120.987 124.8679 109.5552 125.5769 109.2143 109.1706 111.5534 107.2227 109.824 109.7526 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 44 44 44 25 25 24 24 12 12 12 13 13 13 10 10 10 13 13 13 10 10 12 12 9 9 32 32 7 7 7 32 32 32 6 6 6 37 37 37 10 10 10 11 11 11 27 27 27 9 9 9 11 11 11 27 27 27 9 9 9 10 10 10 27 27 27 1 1 6 6 8 8 7 7 8 8 30 30 5 5 5 15 15 15 31 31 31 5 5 5 14 14 14 31 31 31 12 12 12 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 11 11 21 21 11 11 20 20 18 18 45 45 18 18 46 46 20 20 47 47 21 21 48 48 3 3 3 4 4 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 9 9 9 24 24 25 25 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 6 8 13 22 23 4 26 8 28 29 8 28 29 14 15 31 14 15 31 2 9 2 9 11 37 11 37 1 8 13 1 8 13 8 18 30 8 18 30 1 6 13 1 6 13 1 6 13 5 28 29 5 28 29 5 28 29 7 18 30 7 18 30 7 18 30 2 5 2 5 2 5 20 21 20 21 20 21 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 17 42 43 17 42 43 17 42 43 16 42 43 16 42 43 16 42 43 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 3 23 3 23 3 22 3 22 49 50 51 49 50 -98.9388 141.9392 24.6732 3.3639 -177.0349 0.2742 -179.7675 170.1545 49.3891 -69.8041 -7.9409 -128.7063 112.1004 -67.2957 58.169 175.7526 110.6284 -123.9068 -6.3233 172.8703 -4.4638 -5.2512 177.4147 19.4964 -100.692 -100.171 139.6407 -125.9139 -0.5122 113.4891 -5.2979 120.1038 -125.895 -29.9253 94.7908 -146.8098 88.6911 -146.5928 -28.1934 -137.6932 100.562 -18.8573 103.897 -17.8478 -137.2671 -18.6665 -140.4113 100.1694 16.4861 136.4992 -103.1032 129.4726 -110.5143 9.8833 -101.8902 18.1229 138.5205 28.7582 -93.6097 143.0085 -83.6517 153.9804 30.5986 149.0407 26.6727 -96.709 -38.4525 139.0112 83.3916 -99.1447 -162.4923 14.9714 97.4583 -80.299 -145.1015 37.1413 -20.3348 161.9079 -177.4406 62.2795 -55.4157 56.6913 -63.5885 178.7162 -62.5439 177.1763 59.481 177.2687 55.1147 -62.6025 -56.7617 -178.9157 63.3671 62.1086 -60.0454 -177.7626 -55.8324 -178.4341 64.8858 64.8826 -57.7192 -174.3993 -177.1913 60.207 -56.4731 55.9236 -64.8043 178.4675 177.4993 56.7713 -59.9569 -64.6305 174.6416 57.9134 55.198 177.4536 -65.5324 177.4502 -60.2942 56.7198 -65.4508 56.8049 173.8189 -55.1978 -177.4645 65.5521 65.4942 -56.7725 -173.7559 -177.4029 60.3304 -56.653 -177.7948 1.8601 0.057 179.7119 177.4525 -2.4024 -0.3217 179.8234 0.2263 -179.5985 -179.4318 0.7435 0.2986 -179.7199 -179.8443 0.1372 179.3199 -0.2524 -0.8546 179.5731 -179.6279 -0.0049 0.3902 -179.9868 -122.0745 120.981 -0.4871 57.8835 -59.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2209999999998 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5300180 0.0721027 0.0685306 -14.01287 -14.01114 -10.03640 -9.99432 -9.99342 -9.96322 -9.94829 -9.94280 -9.94268 -9.92282 -9.90700 -9.90584 -9.90231 -9.90181 -9.89942 -9.89907 -9.89902 -9.89699 -9.89643 -9.89628 -9.89443 -1.03801 -0.98712 -0.96460 -0.96221 -0.90215 -0.86823 -0.78913 -0.76690 -0.74340 -0.72424 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0.00014 0.00002 0.00002 0.00000 -0.00932 -0.00010 -0.01131 -0.00004 -0.00052 -0.00018 -0.00228 0.00008 0.00031 0.00034 0.00501 -0.00002 -0.00001 0.00248 0.00305 -0.00115 -0.00377 -0.00339 0.00000 0.00109 -0.00874 0.00498 0.00043 0.01969 -0.00277 -0.00219 -0.00859 0.01842 -0.04839 0.02999 0.00584 -0.02629 0.00803 -0.00176 -0.00843 0.00230 0.00268 -0.00742 0.02297 -0.01218 -0.03433 -0.05281 0.02530 0.01494 0.01750 -0.12362 -0.04172 -0.04394 -0.00403 0.00799 0.00655 0.00299 -0.01909 -0.00988 0.00026 0.01943 -0.00542 0.02486 0.00796 0.00139 0.00167 -0.00050 0.00903 0.06321 -0.02092 -0.00016 -0.00172 0.00367 -0.00015 -0.00025 -0.00280 -0.00278 0.00166 0.00228 0.01730 0.00852 -0.01622 0.03027 0.01446 -0.03317 -0.00184 0.00560 0.07987 -0.06427 -0.31612 -0.40255 0.18350 -0.10250 -0.48833 -0.88674 0.68169 -0.53939 -0.50607 -0.24081 -0.06458 0.32187 -0.67210 -0.52607 -0.28053 -0.55962 -0.13565 0.49208 -0.08966 -0.15387 -0.08762 0.04663 -0.10496 0.05447 0.10076 -0.02818 -0.16894 -0.23345 0.29926 0.25265 -0.29974 0.34913 -0.08569 -0.27527 -0.09794 -0.22415 -0.34523 0.76644 -0.03025 -0.34111 0.16456 0.28144 -0.08551 -0.70196 0.66814 0.03928 -0.00578 0.03733 -0.06885 -0.16166 -0.33557 0.01948 -0.31800 0.01041 -0.30708 -0.06066 -0.07961 0.01406 0.02994 -0.03571 -0.07448 -0.10248 -0.39281 0.12034 0.01410 -0.45449 0.24030 0.49663 0.40905 -0.12564 0.08182 -0.18735 -0.01134 0.09489 0.04195 -0.19625 0.04439 0.03845 -0.01634 -0.00559 -0.06301 0.04717 0.00102 0.07615 0.08615 -0.09891 0.21802 -0.14548 0.14709 -0.32921 -0.47572 -0.12922 -0.48836 0.02314 -0.05795 -0.22584 0.17792 -0.03895 -0.04166 0.10268 0.09537 -0.11811 0.00647 -0.10216 -0.12833 -0.10869 0.08995 -0.06789 -0.25700 0.22641 -0.01298 -0.01077 0.31179 -0.18933 0.03257 0.09625 -0.03944 0.02820 0.09265 -1.09386 -0.00015 0.13639 -0.42587 0.62339 -0.13684 -0.00056 0.32204 0.09557 0.03864 0.06253 0.56963 0.16629 0.25801 -0.29866 0.54409 0.65416 0.71362 -0.33905 0.14760 0.09881 0.06644 -0.74163 -0.08486 -0.58836 1.28419 0.57089 -0.24614 0.37815 -0.45781 0.08756 -0.57191 0.18192 0.02446 0.00032 0.74452 0.65531 0.04342 -0.28629 0.46648 -0.56538 0.45057 -0.05795 -0.02231 -0.23567 0.07874 0.00549 -0.04386 0.00071 -0.02657 0.07090 0.05746 0.00240 0.09027 -0.02738 -0.03369 -0.05008 -0.00117 -0.00139 0.00548 0.00635 0.01041 -0.00796 0.00291 -0.12373 0.01834 -0.01251 0.00067 0.00071 -0.00057 0.00183 -0.01199 0.00886 -0.00039 -0.00158 -0.00173 0.00287 -0.00243 -0.00750 0.00016 0.00013 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.2010 2.6291 1.1266 3.1022 -139.6759 -158.0486 -151.9268 -23.1081 8.1944 -4.9574 10.2079 -8.1649 -2.0430 -23.1081 8.1944 -4.9574 106.1544 -78.7019 5.7377 -8.5575 -33.0240 69.5414 -2.4719 -9.7094 13.4181 3.3132 -15370.6262 -1798.2865 -939.5791 -382.7208 425.4152 85.7197 -38.8212 -50.5164 -14.9342 -3568.2465 -2991.3650 -446.7669 61.2621 -24.4112 107.1741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6131344 0.0678477 0.0655301 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= 284 284 285 286 287 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 16395 LenP2D= 50566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.76D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 280 281 282 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1202.07012563728 -1201.99693884882 0.073186788461 -1202.42194316126 -0.425004312448 -1202.32116889915 0.100774262113 -1202.55185548908 -0.230686589931 -1202.60363082499 -0.051775335914 -1202.60441944877 -0.000788623780 -1202.60488865959 -0.000469210814 -1202.60494489524 -0.000056235654 -1202.60571266319 -0.000767767947 -1202.60571835275 -0.000005689561 -1202.60571566976 0.000002682990 -1202.60572058137 -0.000004911609 -1202.60572084460 -0.000000263234 -1202.60572085869 -0.000000014091 -1202.60572085909 -0.000000000391 -1202.60572085925 -0.000000000166 -1202.60572085921 0.000000000038 -1202.60572086 18 1.197789375017e+03 -7.458505520562e+03 2.732114340335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -4.72502766e-01 1.03435810e+00 4.43233185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006042868 -0.018099308 0.021521944 -0.042748269 -0.064575865 0.007696372 0.003910050 -0.011671323 0.006701364 0.001190333 0.065466647 -0.031945753 0.005687930 0.003163079 -0.001481489 0.005770402 -0.012147708 0.004826719 -0.011736603 0.016971069 -0.021143573 -0.002546040 -0.002214407 -0.002030696 -0.008082667 0.008171649 -0.006516018 -0.011499642 0.002032923 0.001351682 0.007760645 0.001263734 -0.000421645 0.008559263 -0.009687593 -0.000500880 0.041599520 0.065819635 -0.001909597 -0.000334422 -0.005114960 0.004837398 -0.000862488 -0.005028843 -0.004601801 -0.003847037 0.003417584 0.007426512 -0.004219072 0.003324281 -0.007297964 -0.008951003 0.008876553 -0.005615835 -0.007077317 0.003743091 0.000128427 -0.001429440 0.000725029 -0.000532782 -0.007458579 -0.009563167 0.004298388 0.005144837 0.012906230 -0.008892620 -0.001449832 0.000099077 -0.001919630 -0.000070098 -0.006804389 0.005231055 0.003944288 -0.053984738 0.028263284 0.020035924 -0.006415506 0.008637030 -0.004746670 -0.003881974 -0.007315732 -0.000043834 -0.001811343 -0.002531657 0.000983209 -0.001215806 0.000982444 0.002459806 -0.007664511 0.001826656 0.008068981 0.009062431 -0.000239854 -0.006323722 0.003719840 0.003732666 0.000265330 0.002434488 -0.002140933 0.000291047 -0.001414370 -0.000720421 0.000327956 -0.001408261 0.000665641 0.000792191 0.002526130 0.002236962 0.004732458 0.001082402 0.000755121 -0.000127267 0.000557786 0.000734002 0.000188773 -0.001235800 -0.001331712 0.000293082 -0.001242066 0.001294056 -0.000234678 0.000589221 -0.000761999 -0.000894218 0.000119485 0.000021701 0.002228773 0.000796338 -0.000073838 -0.002715988 0.000536442 -0.001072597 -0.002528262 0.002872153 -0.002361421 -0.000296594 0.000914896 0.001189712 -0.001728392 -0.002378689 0.001392050 0.002662514 -0.001912526 0.001984928 0.000815484 0.003039491 -0.000428683 0.001182377 0.002368081 -0.001700363 -0.002985906 0.002873390 -0.002246615 0.065819635 0.013027858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.62731516260 -1202.62735387689 -0.000038714289 -1202.62735366700 0.000000209895 -1202.62735405722 -0.000000390224 -1202.62735418450 -0.000000127282 -1202.62735420479 -0.000000020284 -1202.62735420529 -0.000000000505 -1202.62735420532 -0.000000000028 -1202.62735420531 0.000000000009 -1202.62735421 9 1.196859102642e+03 -7.414753253722e+03 2.710640018459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819915 -18.775783 -18.767323 -18.744324 -14.043476 -14.018527 -14.013960 -10.040915 -9.999219 -9.995756 -9.971744 -9.956169 -9.948361 -9.945978 -9.928028 -9.914819 -9.911241 -9.909267 -9.908610 -9.907049 -9.905496 -9.903924 -9.903120 -9.901657 -9.900899 -9.899161 -1.016720 -0.973033 -0.946144 -0.939789 -0.901456 -0.876769 -0.785273 -0.767679 -0.742629 -0.726491 -0.706582 -0.681159 -0.680226 -0.678920 -0.670064 -0.647560 -0.610187 -0.585884 -0.559487 -0.557378 -0.550635 -0.543138 -0.513969 -0.507664 -0.505043 -0.486441 -0.469910 -0.459541 -0.446910 -0.443330 -0.433828 -0.427604 -0.424647 -0.423059 -0.418058 -0.404479 -0.401027 -0.398818 -0.393496 -0.390929 -0.379445 -0.375136 -0.366137 -0.365840 -0.363661 -0.361017 -0.352550 -0.349715 -0.344481 -0.339070 -0.329621 -0.326223 -0.322820 -0.313476 -0.310195 -0.308132 -0.302096 -0.294113 -0.289162 -0.287485 -0.280279 -0.275670 -0.262606 -0.231522 -0.229567 -0.223406 -0.214960 -0.214707 -0.209781 -0.178682 -0.063193 -0.041122 -0.034206 -0.024609 0.043147 0.046140 0.057283 0.060650 0.068700 0.077739 0.080643 0.086500 0.092354 0.092601 0.099739 0.101237 0.105492 0.110859 0.114597 0.118919 0.126789 0.131768 0.134127 0.137040 0.147269 0.149921 0.150856 0.154583 0.160419 0.162161 0.162895 0.167269 0.170124 0.171100 0.176709 0.179398 0.182971 0.187712 0.190085 0.191751 0.199700 0.201406 0.208675 0.212428 0.216974 0.220746 0.226575 0.228337 0.237929 0.243402 0.243868 0.247923 0.252124 0.260470 0.268282 0.269149 0.272312 0.284403 0.288536 0.294010 0.296094 0.302363 0.308435 0.312995 0.317680 0.322775 0.331522 0.333457 0.336864 0.348278 0.352027 0.358917 0.361268 0.362882 0.371729 0.376098 0.376804 0.382346 0.387490 0.391790 0.394389 0.402763 0.410566 0.411525 0.414597 0.427331 0.434164 0.437264 0.442258 0.443396 0.448145 0.455960 0.463537 0.470389 0.471541 0.477659 0.484368 0.486472 0.497965 0.509785 0.513397 0.520226 0.533711 0.542713 0.549273 0.559143 0.583357 0.594278 0.596474 0.614863 0.623187 0.644610 0.649936 0.653149 0.665387 0.674148 0.684428 0.693278 0.700240 0.704617 0.714604 0.718472 0.741666 0.749950 0.758902 0.770724 0.787730 0.792533 0.798043 0.810405 0.823346 0.832664 0.847132 0.855342 0.882056 0.883019 0.886824 0.893923 0.907866 0.922046 0.931347 0.933255 0.946774 0.949890 0.957992 0.962546 0.982750 0.995637 1.006078 1.020607 1.024499 1.040520 1.048047 1.049470 1.057782 1.076478 1.085161 1.091491 1.104501 1.107149 1.116348 1.132504 1.154609 1.164123 1.169111 1.176695 1.189393 1.209590 1.215862 1.227954 1.231852 1.260568 1.279968 1.337714 1.362717 1.378765 1.417312 1.426446 1.435290 1.474688 1.506844 1.536788 1.549523 1.614360 1.648612 1.692049 1.706634 1.800276 22.313757 22.363210 22.426251 22.476384 22.522268 22.552483 22.580030 22.587920 22.592687 22.603708 22.620261 22.628532 22.656873 22.662865 22.674199 22.683361 22.699911 22.732607 22.789854 31.471631 31.498044 31.537336 41.504720 41.517562 41.553549 41.556892 29.115010 29.117113 29.116917 29.117877 22.045104 22.049347 22.048237 15.958671 15.954951 15.958254 15.957235 15.957629 15.957371 15.958931 15.955580 15.954544 15.954962 15.954314 15.953893 15.954003 15.957339 15.957382 15.953813 15.958247 15.958302 15.958478 2.515416 2.257007 2.809232 2.545755 1.948369 2.073177 1.550308 1.364712 1.710830 1.692475 1.673258 1.599153 1.402175 1.598325 1.624955 1.698616 1.653474 1.578036 1.362093 1.569828 1.642636 1.589348 1.538750 1.458027 1.188183 1.445287 1.277491 1.370515 1.440829 1.651255 1.570356 1.362969 1.318159 1.197155 1.490286 1.130970 1.140078 1.609151 1.267791 1.456844 1.294981 1.275703 1.361720 1.294283 1.432324 1.935628 1.449028 1.798416 1.184895 1.361692 1.624085 1.473719 1.518964 1.651439 1.212931 1.494679 1.768191 1.911166 1.734717 1.295169 1.384176 1.373613 2.164443 2.368724 1.220450 2.187412 2.028858 1.740708 1.847580 1.883079 1.977725 1.377430 2.229392 1.954045 1.683042 1.311156 1.775516 1.875185 1.548645 1.373609 1.495836 1.574705 1.085471 1.358442 1.394010 1.280419 1.376022 1.169099 1.300090 1.447855 1.152259 1.120538 2.020539 1.351070 1.602582 1.538643 1.606421 1.482688 1.628124 1.488232 1.615081 1.570564 1.079131 1.733646 1.432429 1.505406 1.463285 1.584638 1.840981 1.540461 1.436634 1.366944 1.676213 1.371400 1.931889 1.541651 1.800332 1.514609 1.429625 1.231553 1.524783 1.751989 1.468116 1.332384 1.502515 1.514113 1.540275 1.712212 1.498158 1.730706 1.764932 1.596436 1.521489 1.511591 1.622904 2.014695 1.774623 1.570663 1.789051 2.031266 1.373818 2.147466 1.748279 1.612618 1.667503 1.803872 2.149546 2.064266 1.975019 2.315973 1.880525 1.860213 2.172551 1.958013 1.888168 2.065526 2.445491 1.997188 2.137864 2.512211 2.142887 1.999815 2.309161 2.208116 1.941493 2.123247 2.277243 2.580467 2.506443 2.837293 2.157438 2.291431 2.230583 2.029110 2.348323 1.973313 2.155368 2.186808 2.069116 2.573941 2.901649 2.416918 2.110919 2.209327 2.048249 2.127352 1.737670 2.243984 2.051311 1.934555 2.438606 2.329357 2.350099 2.302136 2.477768 2.368156 2.294606 2.467013 2.566450 2.457346 2.763165 2.466506 2.808705 2.925439 2.867267 2.790162 2.799654 2.843325 2.827060 2.904659 2.929516 2.913710 2.834122 3.056965 3.018980 2.874332 2.942174 2.986679 3.071963 2.975676 2.842228 2.929632 2.762593 2.579580 2.987634 2.900053 2.853183 2.909258 2.642174 2.709483 2.958690 2.756914 2.722916 2.834711 2.866828 2.723322 2.800632 2.631396 2.774626 2.786295 2.829077 2.994764 2.929717 2.952685 2.898250 2.894859 3.397337 2.996395 2.928834 3.514920 3.263603 3.563560 3.358098 3.916765 4.869996 5.159647 5.323057 5.133442 57.408944 57.405500 57.414061 57.417302 57.414477 57.408811 57.409390 57.413497 57.412492 57.386796 57.401154 57.400537 57.373328 57.376490 57.388189 57.385476 57.388213 57.398822 57.383212 80.088417 80.061766 80.064296 105.850567 105.842196 105.844349 105.843828 1.196859102642D+03 PT7532.500S 2018-04-13T00:07:29.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85948 0.93949 0.90952 1.19608 1.10299 1.17046 0.42821 0.31005 0.38647 1.13241 0.85928 0.96921 0.83407 1.21024 1.15402 1.05589 0.34181 0.29112 0.37472 1.13230 0.85934 0.94797 0.87537 1.01958 1.21010 1.23150 0.17233 0.37496 0.45481 1.13244 0.85924 0.97380 0.83151 1.29558 1.08227 1.04154 0.41481 0.24073 0.32504 1.15925 0.83099 0.82069 0.72540 0.94609 0.95389 1.16395 0.10015 0.04324 0.44209 1.15952 0.83072 0.85052 0.77951 1.07938 0.91829 0.99469 0.34515 0.13440 0.19916 1.15960 0.83065 0.85873 0.79322 1.12435 0.89196 0.94808 0.40328 0.11332 0.17644 1.17430 0.81394 0.72382 0.59715 0.87583 0.84414 0.91609 0.04000 0.01997 0.18936 1.17448 0.81373 0.74535 0.54741 0.89358 0.84882 0.75780 0.16285 0.13130 0.00190 1.17431 0.81416 0.72876 0.68036 0.80505 0.87393 0.95564 0.07012 0.13156 0.19397 1.17438 0.81388 0.72937 0.68452 0.89767 0.85640 0.83928 0.13897 0.17087 0.14479 1.17437 0.81410 0.73039 0.57566 0.77133 0.92335 0.88977 -0.01433 0.09005 0.01628 1.17446 0.81400 0.78985 0.18501 0.91566 0.85348 0.75339 0.08107 0.08734 0.17373 1.17427 0.81420 0.72340 0.62733 0.88155 0.90373 0.88465 0.10422 0.16855 0.15894 1.17427 0.81420 0.72323 0.63027 0.88097 0.90456 0.88458 0.09925 0.17088 0.15939 1.17428 0.81424 0.72243 0.62322 0.86686 0.90531 0.89286 0.10069 0.17123 0.12945 1.17428 0.81424 0.72233 0.62341 0.86775 0.90447 0.89279 0.10440 0.16946 0.12770 1.17436 0.81388 0.75828 0.35046 0.90083 0.87974 0.82337 -0.16095 -0.16637 -0.00432 1.17428 0.81428 0.72340 0.61833 0.91825 0.88826 0.85753 0.18675 0.16198 0.05638 1.17435 0.81396 0.74973 0.57004 0.91856 0.88407 0.82789 0.13142 0.19331 0.22971 1.17433 0.81397 0.75113 0.55404 0.93113 0.88829 0.81892 0.07070 0.19078 0.15926 1.17431 0.81404 0.74880 0.54218 0.93708 0.89130 0.81990 0.06288 0.16376 0.17067 1.17433 0.81401 0.74889 0.56360 0.92341 0.88102 0.83521 0.09575 0.18104 0.22572 1.17441 0.81399 0.77453 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1.17434 0.81405 0.74978 0.55392 0.94091 0.86040 0.82789 0.07043 0.16811 0.16971 1.17435 0.81403 0.74851 0.57375 0.91809 0.86259 0.84497 0.08655 0.19401 0.21837 1.17447 0.81401 0.77353 0.33682 0.74115 0.90859 0.87486 -0.07686 0.02180 0.08160 1.17471 0.81402 0.81420 0.23619 0.83809 0.79729 0.78065 0.07607 0.09152 0.11207 1.17417 0.81434 0.72818 0.71611 0.88571 0.93488 0.92534 0.16580 0.20979 0.20436 0.51240 0.18682 0.51544 0.24857 0.51630 0.25447 0.51782 0.24085 0.51008 0.24209 0.49669 0.19100 0.51426 0.29961 0.51359 0.26204 0.51357 0.26806 0.51462 0.29220 0.50697 0.20911 0.51446 0.28158 0.51282 0.28379 0.51291 0.28386 0.51446 0.28211 0.51471 0.27899 0.51326 0.29641 0.46715 0.15208 0.51620 0.25749 0.50988 0.17038 0.50666 0.19213 0.51187 0.23398 0.50270 0.24791 0.50256 0.24739 0.50648 0.23457 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 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458388 -0.275848 -0.286642 -0.229440 -0.158950 -0.303251 -0.287871 -0.239210 -0.029835 -0.429887 -0.432014 0.023105 0.166644 -0.430949 -0.434844 -0.393714 -0.395213 0.594329 -0.393296 -0.444327 -0.376854 -0.329542 -0.435211 0.350040 0.265197 -0.758671 0.300779 0.235997 0.229225 0.241333 0.247828 0.312305 0.186129 0.224370 0.218366 0.193180 0.283915 0.203965 0.203391 0.203237 0.203429 0.206296 0.190323 0.380766 0.226317 0.319739 0.301209 0.254156 0.249395 0.250047 0.258942 0.00000 -8.52808349e-01 1.35167782e+00 4.37134286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1676 3.4356 1.1111 4.2115 -138.4788 -158.6116 -153.9470 -24.5451 11.1884 -3.2873 11.8670 -8.2658 -3.6012 -24.5451 11.1884 -3.2873 38.2753 -67.1409 5.2044 -8.0274 -58.0761 81.2476 -13.6268 -12.8499 3.7652 4.1643 -16562.7569 -1510.7468 -963.7858 -481.1860 633.9630 241.8459 59.4407 -31.0478 50.0833 -3633.5472 -3230.7218 -395.2458 126.7641 -6.1260 116.4174 0 -1202.6273542 4.185E-9 4.782E-5 8.8228371,-6.1454219,-2.6774152,-18.2486451,8.3183023,-2.4440045 C01 [X(C19H25N3O4)] -0.8528083 1.3516778 0.4371343 @ 0.000127355 -0.000037972 0.000096630 -0.000015940 -0.000042622 -0.000008074 -0.000033785 0.000103721 0.000020150 -0.000057515 -0.000139569 0.000013518 -0.000064509 0.000040893 -0.000020041 -0.000056998 -0.000044942 0.000063913 0.000098748 -0.000086492 0.000042359 0.000005528 0.000054395 0.000204214 -0.000087926 -0.000108523 -0.000077375 0.000032676 -0.000061818 -0.000072621 0.000032247 -0.000014170 -0.000057499 0.000005546 0.000046844 0.000017429 0.000120589 0.000001045 -0.000049778 0.000008635 -0.000006039 0.000008446 0.000035638 0.000005591 -0.000036783 -0.000002914 -0.000011019 0.000023836 -0.000027839 0.000005779 -0.000019321 -0.000116466 0.000009287 -0.000080931 -0.000015345 0.000014349 0.000010753 -0.000043036 0.000022700 0.000050467 -0.000020507 -0.000085036 -0.000015649 0.000028060 0.000010775 0.000058193 -0.000012234 -0.000026395 0.000010400 0.000072893 0.000010741 -0.000147613 0.000019947 0.000149170 0.000079459 0.000023176 -0.000071635 -0.000022576 -0.000018467 0.000027836 0.000017133 0.000021163 0.000008778 0.000014153 -0.000023727 0.000028701 0.000010921 0.000056786 0.000066216 -0.000032534 0.000017066 -0.000018820 0.000012223 -0.000014867 0.000031745 -0.000038401 -0.000012730 -0.000016962 0.000000156 -0.000000206 0.000010440 -0.000000632 0.000001493 0.000007646 0.000000151 -0.000014467 -0.000016916 -0.000001895 -0.000052670 0.000032538 -0.000023071 -0.000011102 -0.000005540 -0.000011370 0.000006761 0.000012334 -0.000004669 0.000001767 0.000014997 -0.000001955 -0.000014600 -0.000008181 0.000009717 0.000011329 -0.000000030 -0.000001593 -0.000007074 -0.000012967 -0.000002363 -0.000044675 0.000024003 -0.000052069 0.000002605 -0.000014626 0.000023713 -0.000009019 0.000063380 0.000037905 0.000011438 -0.000020347 0.000007988 -0.000012130 0.000018674 -0.000033307 0.000007112 -0.000002889 -0.000016271 0.000029682 -0.000006180 0.000021970 0.000012510 0.000037115 -0.000027407 334.2209999999998 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000289933 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4312.inp" -scrdir="/scratch/" chk=000289933-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 000289933 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000076 0.067191 0.024196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.700686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.6267576839 310 724 310 96 96 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 51 51 51 1.00e+00 60 F C19H25N3O4 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 0 334.2209999999998 AuxInfo=1/0/N:26,19,16,17,14,15,20,21,22,23,10,25,18,12,24,8,11,13,9,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.3,23.1,24.1/rA:51OO1OO1NNNCCCCCC3CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s6s8;s5s8;s7s8;s5;s2s5s9;s12;s12;s14;s15;s11;s16s17;s18;s18;s20;s21;s3s22s23;s3s4;s25;s8;s10;s10;s11;s12;s6;s14;s14;s15;s15;s7;s16;s16;s17;s17;s19;s19;s1;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6131344 0.0678477 0.0655301 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= 21321 NPrTT= 108501 LenC2= 16395 LenP2D= 50566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.76D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 281 282 283 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1202.10003627185 -1201.92055604470 0.179480227152 -1202.39474688387 -0.474190839170 -1202.46736314104 -0.072616257175 -1202.61429239574 -0.146929254698 -1202.62598460875 -0.011692213014 -1202.62674566476 -0.000761056008 -1202.62698940904 -0.000243744276 -1202.62704083272 -0.000051423683 -1202.62732847167 -0.000287638946 -1202.62733365222 -0.000005180550 -1202.62733068996 0.000002962261 -1202.62733500729 -0.000004317333 -1202.62733522678 -0.000000219489 -1202.62733523697 -0.000000010197 -1202.62733523724 -0.000000000269 -1202.62733523731 -0.000000000069 -1202.62733523747 -0.000000000156 -1202.62733524 18 1.196859302588e+03 -7.414753551716e+03 2.710640156207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 640000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.28D+02 8.41D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.57D+02 2.63D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 5.43D-01 7.80D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.52D-04 1.35D-03. 99 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.95D-08 1.37D-05. 9 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.24D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.82D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 722 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.108 -2.183 213.206 -8.490 -14.825 165.497 473.162 -25.023 455.065 -19.512 -47.053 286.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8059.900S 2018-04-13T00:41:18.000+02:00 -18.81991 -18.77578 -18.76734 -18.74432 -14.04346 -14.01851 -14.01398 -10.04092 -9.99921 -9.99576 -9.97174 -9.95617 -9.94836 -9.94598 -9.92802 -9.91481 -9.91124 -9.90926 -9.90861 -9.90705 -9.90549 -9.90392 -9.90312 -9.90165 -9.90090 -9.89916 -1.01672 -0.97303 -0.94615 -0.93979 -0.90146 -0.87677 -0.78527 -0.76768 -0.74263 -0.72649 -0.70658 -0.68116 -0.68023 -0.67892 -0.67006 -0.64756 -0.61019 -0.58588 -0.55949 -0.55738 -0.55063 -0.54314 -0.51397 -0.50766 -0.50504 -0.48644 -0.46990 -0.45954 -0.44691 -0.44333 -0.43383 -0.42760 -0.42465 -0.42306 -0.41806 -0.40448 -0.40102 -0.39882 -0.39349 -0.39093 -0.37945 -0.37513 -0.36614 -0.36584 -0.36366 -0.36102 -0.35255 -0.34971 -0.34448 -0.33907 -0.32962 -0.32622 -0.32282 -0.31347 -0.31019 -0.30813 -0.30209 -0.29411 -0.28916 -0.28748 -0.28028 -0.27567 -0.26260 -0.23153 -0.22957 -0.22341 -0.21495 -0.21471 -0.20978 -0.17868 -0.06319 -0.04112 -0.03420 -0.02461 0.04316 0.04615 0.05730 0.06066 0.06871 0.07774 0.08065 0.08651 0.09236 0.09260 0.09975 0.10125 0.10550 0.11086 0.11461 0.11892 0.12681 0.13177 0.13414 0.13704 0.14728 0.14993 0.15086 0.15459 0.16042 0.16217 0.16290 0.16727 0.17013 0.17111 0.17671 0.17940 0.18297 0.18771 0.19009 0.19175 0.19970 0.20141 0.20868 0.21243 0.21698 0.22075 0.22658 0.22834 0.23793 0.24342 0.24387 0.24793 0.25214 0.26048 0.26832 0.26916 0.27234 0.28440 0.28854 0.29402 0.29610 0.30237 0.30847 0.31300 0.31771 0.32279 0.33153 0.33345 0.33688 0.34829 0.35205 0.35892 0.36128 0.36289 0.37173 0.37612 0.37682 0.38235 0.38751 0.39180 0.39438 0.40279 0.41057 0.41155 0.41464 0.42735 0.43418 0.43727 0.44229 0.44341 0.44816 0.45595 0.46354 0.47040 0.47154 0.47766 0.48438 0.48648 0.49797 0.50980 0.51338 0.52023 0.53371 0.54271 0.54927 0.55914 0.58335 0.59429 0.59651 0.61486 0.62319 0.64462 0.64996 0.65314 0.66538 0.67415 0.68443 0.69329 0.70024 0.70463 0.71461 0.71848 0.74167 0.74996 0.75891 0.77072 0.78772 0.79252 0.79804 0.81042 0.82336 0.83265 0.84713 0.85534 0.88206 0.88302 0.88683 0.89392 0.90786 0.92205 0.93136 0.93327 0.94677 0.94989 0.95800 0.96254 0.98274 0.99564 1.00609 1.02060 1.02450 1.04051 1.04805 1.04948 1.05781 1.07649 1.08515 1.09149 1.10451 1.10716 1.11636 1.13250 1.15461 1.16411 1.16911 1.17670 1.18940 1.20959 1.21588 1.22797 1.23186 1.26058 1.27999 1.33771 1.36272 1.37877 1.41732 1.42645 1.43529 1.47473 1.50686 1.53678 1.54953 1.61436 1.64861 1.69206 1.70661 1.80029 22.31376 22.36320 22.42625 22.47639 22.52227 22.55249 22.58003 22.58792 22.59269 22.60371 22.62026 22.62853 22.65688 22.66287 22.67420 22.68336 22.69992 22.73261 22.78986 31.47164 31.49804 31.53734 41.50471 41.51756 41.55355 41.55690 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 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458402 -0.275894 -0.286627 -0.229412 -0.159081 -0.303325 -0.287796 -0.238975 -0.030106 -0.429739 -0.431901 0.022750 0.166912 -0.430699 -0.434531 -0.393711 -0.395176 0.594171 -0.393242 -0.444287 -0.376826 -0.329690 -0.435092 0.350102 0.265149 -0.758698 0.300750 0.235952 0.229184 0.241264 0.247867 0.312352 0.186052 0.224326 0.218300 0.193083 0.283889 0.203958 0.203357 0.203198 0.203421 0.206288 0.190268 0.380759 0.226302 0.319774 0.301257 0.254118 0.249399 0.250051 0.258956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.077643 -0.275894 -0.286627 -0.229412 -0.159081 0.009027 -0.003907 0.061775 -0.030106 0.035396 -0.190637 0.270617 0.166912 -0.020321 -0.023148 0.013604 0.011444 0.594171 0.003315 -0.217985 -0.057052 -0.028432 -0.180974 0.350102 0.265149 -0.000292 0.00000 -9.00149907e-01 -1.14174410e+00 -7.94670018e-01 3.48108456e+02 -2.18338104e+00 2.13206401e+02 -8.49007129e+00 -1.48245263e+01 1.65497166e+02 -48.4040 -25.1327 -4.7180 -0.0011 0.0008 0.0009 1.4707 11.7594 18.8535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.3700 -19.9011 18.5841 28.5011 37.9342 51.7541 53.6941 75.1524 90.7000 99.9493 131.9553 144.4532 155.8811 196.1461 209.6846 218.3241 229.1046 251.9380 276.0056 280.2921 305.0813 325.8205 336.5890 359.0848 389.0750 391.1493 414.3494 416.8689 433.1280 448.9395 481.7541 490.7024 506.1103 515.0948 546.9608 567.1931 588.4046 622.8139 650.5668 659.5716 671.8938 685.3007 714.0369 722.8151 731.6082 738.8692 772.7511 783.5059 790.3753 799.9576 814.7713 843.2567 851.0334 869.2553 875.6552 887.1780 893.3179 913.9585 919.2579 948.9486 970.2339 975.7676 992.7421 996.2525 999.4668 1010.7268 1013.5470 1025.7045 1029.9875 1044.9497 1045.9054 1056.1331 1058.5400 1062.8460 1073.2588 1111.2276 1126.3386 1133.2160 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