Gaussian 09 GINC-KIMIK2019 CBGUSER 000285345 EM64L-G09RevD.01 29-Mar-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 334.21769999999975 0 1 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3449.inp" -scrdir="/scratch/" chk=000285345.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 000285345 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 17 17 17 18 19 19 20 20 21 23 24 24 24 25 25 26 26 26 10 23 16 24 21 25 22 25 23 7 11 15 8 9 13 10 14 27 12 28 29 16 30 12 31 32 33 34 16 35 18 19 17 36 37 18 38 39 20 21 40 22 41 22 26 42 43 44 45 46 47 48 49 1.4632 1.3789 1.3652 1.45 1.3923 1.4646 1.3905 1.4656 1.2091 1.4911 1.5029 1.4908 1.5798 1.5536 1.5224 1.5568 1.5065 1.1229 1.5363 1.1014 1.1045 1.5192 1.1104 1.5416 1.1106 1.1069 1.1022 1.1034 1.344 1.0739 1.4047 1.4228 1.5406 1.1123 1.1143 1.5035 1.1097 1.1093 1.4213 1.3736 1.0862 1.3739 1.0858 1.4239 1.4869 1.0965 1.0931 1.097 1.0977 1.0976 1.103 1.1025 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 21 22 7 7 11 6 6 6 8 8 9 7 7 7 10 10 14 7 7 7 12 12 28 1 1 1 8 8 16 6 6 6 12 12 31 9 9 9 11 11 33 7 7 16 8 8 18 6 6 6 17 17 36 2 2 10 15 15 15 18 18 38 14 14 17 14 14 21 18 18 22 3 3 19 4 4 20 1 1 5 2 2 2 42 42 43 3 3 3 4 4 45 23 23 23 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 25 11 15 15 8 9 13 9 13 13 10 14 27 14 27 27 12 28 29 28 29 29 8 16 30 16 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 35 35 18 19 19 17 36 37 36 37 37 10 13 13 18 38 39 38 39 39 17 20 20 21 40 40 22 41 41 19 22 22 20 21 21 5 26 26 42 43 44 43 44 44 4 45 46 45 46 46 47 48 49 48 49 49 118.7781 117.6366 105.8693 105.9224 108.5322 116.3605 112.7266 111.4043 103.7673 115.7065 112.1179 104.2503 109.8141 106.1508 116.6094 106.9323 110.9777 106.9791 108.7236 105.4307 111.4631 110.5212 112.1957 110.4268 106.8638 104.2176 109.4191 109.5284 104.537 114.6589 113.9183 106.8429 106.5311 113.4476 111.4419 111.0853 107.4553 105.7306 111.3115 110.9611 111.4005 110.9471 106.572 112.0219 120.6711 127.3049 123.0364 116.0329 120.9239 111.3909 113.1617 106.4139 109.0531 109.2261 107.432 126.3081 120.5194 112.9502 112.0481 110.0035 108.5748 110.1455 111.0615 104.7475 121.2454 121.392 117.3606 117.0057 121.475 121.5182 116.8584 121.4037 121.7358 128.0751 109.973 121.9517 128.1561 109.9758 121.8681 121.7444 108.8304 129.4202 111.4127 109.4578 101.8208 111.4567 111.0915 111.219 108.2582 107.8962 107.8785 107.8279 107.8221 116.8932 110.5528 112.5351 111.0312 107.3824 106.9941 108.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 10 10 24 24 16 16 16 25 25 21 21 21 25 25 22 22 22 11 11 11 15 15 15 7 7 7 15 15 15 7 7 7 11 11 11 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 9 9 7 7 7 14 14 14 27 27 27 7 7 10 10 27 27 7 7 7 28 28 28 29 29 29 1 1 8 8 30 30 6 6 6 31 31 31 32 32 32 7 7 35 35 8 8 19 19 8 8 18 18 6 6 6 36 36 36 37 37 37 15 15 38 38 39 39 14 14 17 17 14 14 40 40 18 18 41 41 3 3 19 19 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 10 23 23 16 16 24 24 24 21 21 25 25 25 22 22 25 25 25 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 26 8 16 30 5 26 10 13 42 43 44 19 22 4 45 46 20 21 3 45 46 8 9 13 8 9 13 12 31 32 12 31 32 17 36 37 17 36 37 10 14 27 10 14 27 10 14 27 12 28 29 12 28 29 12 28 29 16 35 16 35 16 35 1 16 30 1 16 30 1 16 30 18 19 18 19 18 19 11 33 34 11 33 34 11 33 34 2 13 2 13 2 13 9 33 34 9 33 34 9 33 34 2 10 2 10 17 20 17 20 21 40 21 40 18 38 39 18 38 39 18 38 39 14 20 14 20 14 20 22 41 22 41 3 22 3 22 4 21 4 21 4 20 4 20 47 48 49 47 48 49 134.2289 -114.4327 11.0996 6.1738 -174.5646 -15.6851 170.1285 54.6915 -69.0373 173.1804 179.8774 -0.2499 0.3702 -116.0734 116.7976 -179.8372 0.2002 -0.3516 116.1362 -116.8155 149.9948 29.1703 -91.18 -81.6258 157.5496 37.1994 -16.2617 -135.4881 106.4912 -146.6624 94.1112 -23.9095 54.2139 -69.0784 173.1659 -179.4769 57.2308 -60.5249 128.4286 4.238 -117.6199 -115.7719 120.0375 -1.8204 2.9613 -121.2293 116.9128 -30.8601 -152.8401 88.4746 -151.2027 86.8174 -31.8679 93.4017 -28.5783 -147.2636 -125.3958 55.0989 -2.7015 177.7932 117.5913 -61.914 112.5506 -2.2855 -127.7299 -119.8275 125.3364 -0.1081 -1.3687 -116.2048 118.3508 48.0647 -132.8752 -73.6228 105.4373 168.9782 -11.9617 21.1965 142.3137 -99.1772 142.7021 -96.1807 22.3284 -98.2008 22.9163 141.4254 75.0064 -110.4311 -173.866 0.6965 -47.9561 126.6064 -3.6735 -124.7329 116.7094 112.3214 -8.7381 -127.2958 -127.8888 111.0518 -7.5059 176.2297 1.3152 -4.3052 -179.2197 -1.5712 178.9643 179.4133 -0.0512 -178.9605 1.4179 0.121 -179.5006 39.5406 -83.3388 162.5742 165.1455 42.2662 -71.8208 -77.7186 159.4021 45.3151 -69.9605 109.5249 52.8384 -127.6763 168.4222 -12.0925 -0.0706 179.4199 -179.5551 -0.0646 179.7869 -0.0722 -0.5917 179.5493 -179.8375 0.1211 0.6738 -179.3675 0.0323 -179.9331 179.9142 -0.0512 111.0239 -9.0426 -130.3835 -69.7889 170.1446 48.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17953 LenP2D= 56195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00165 0.00209 0.00347 0.00378 0.00520 0.00698 0.00931 0.01061 0.01222 0.01270 0.01357 0.01401 0.01570 0.01848 0.01955 0.02053 0.02068 0.02132 0.02148 0.02243 0.02259 0.02479 0.02663 0.02988 0.03200 0.03553 0.04267 0.04308 0.04385 0.04930 0.05047 0.05072 0.05300 0.05371 0.05460 0.05600 0.05807 0.05911 0.06230 0.06509 0.06864 0.06902 0.06957 0.07118 0.07363 0.07452 0.07609 0.08298 0.08655 0.09047 0.09315 0.09433 0.09636 0.09752 0.09986 0.10607 0.10754 0.11136 0.11548 0.11799 0.12514 0.14014 0.14792 0.15433 0.15865 0.15902 0.15989 0.16003 0.16027 0.16205 0.16342 0.16770 0.18499 0.19317 0.20338 0.21330 0.21969 0.23244 0.23674 0.24025 0.24379 0.24787 0.24855 0.24956 0.25168 0.25660 0.26181 0.26375 0.26880 0.27306 0.27833 0.27896 0.28480 0.29514 0.29901 0.30629 0.30968 0.31308 0.32092 0.32167 0.32325 0.32396 0.32507 0.32609 0.32681 0.32766 0.32947 0.33152 0.33269 0.33320 0.33383 0.33437 0.33503 0.33532 0.33808 0.33927 0.33934 0.34016 0.34048 0.34379 0.34455 0.35154 0.35281 0.35483 0.35823 0.36978 0.38369 0.39989 0.41018 0.41398 0.41710 0.43248 0.44530 0.48439 0.48740 0.49808 0.51307 0.53294 0.56493 0.94908 RFO step: Lambda=-1.27538502D-08. 1 2 3 0.00163994 0.00000550 0.00000000 0.00000783 0.00000574 0.00000574 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 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 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 2.85974 2.64939 2.63706 2.78370 2.68788 2.80984 2.68630 2.81042 2.36707 2.82388 2.80953 2.77826 3.00243 2.93974 2.88383 2.95527 2.87547 2.08865 2.92712 2.08564 2.09007 2.86969 2.08921 2.94342 2.09357 2.11081 2.08436 2.08748 2.57102 2.06614 2.69867 2.69130 2.93491 2.11671 2.09476 2.87289 2.08809 2.08827 2.68781 2.63749 2.06733 2.63911 2.06684 2.65737 2.85891 2.08764 2.08925 2.07920 2.09211 2.08044 2.08941 2.08087 2.07958 2.05519 2.07915 1.82806 1.82839 1.91066 2.10614 1.99021 1.98959 1.74472 2.00891 1.95042 1.79826 1.98000 1.86427 2.02618 1.85198 2.00362 1.82199 1.87935 1.82737 1.94750 1.88997 1.97740 1.92394 1.89554 1.87048 1.92728 1.85005 1.82166 1.99632 1.99554 1.84052 1.91473 1.95072 1.96561 1.92588 1.86797 1.81701 1.95602 1.92981 1.95968 1.92677 1.87533 1.97050 2.14948 2.16240 2.11644 2.06731 2.09933 1.97884 1.96230 1.86127 1.89030 1.90191 1.86501 2.17876 2.14169 1.96037 1.96995 1.89569 1.88590 1.93212 1.92576 1.84985 2.09321 2.10221 2.08748 2.06143 2.11139 2.11037 2.06066 2.11033 2.11218 2.23306 1.92805 2.12143 2.23294 1.92841 2.12128 2.15887 1.92544 2.19883 1.95387 1.93187 1.83008 1.91448 1.91479 1.91713 1.87937 1.90277 1.90245 1.90171 1.90233 1.97298 1.90437 1.93900 1.91628 1.88174 1.88819 1.93304 2.12463 -2.18461 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0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00009 0.00007 -0.00007 0.00008 -0.00005 -0.00011 0.00014 -0.00020 0.00002 -0.00037 0.00044 -0.00002 -0.00026 -0.00026 -0.00022 0.00028 0.00014 -0.00017 -0.00017 0.00004 0.00001 0.00003 0.00067 0.00088 -0.00143 -0.00161 -0.00147 -0.00074 -0.00091 0.00144 0.00161 0.00150 0.00053 0.00053 0.00063 0.00001 0.00001 0.00011 -0.00105 -0.00117 -0.00112 -0.00058 -0.00070 -0.00065 -0.00010 -0.00006 -0.00004 -0.00063 -0.00059 -0.00057 -0.00002 0.00010 0.00007 -0.00005 0.00007 0.00004 -0.00013 -0.00001 -0.00003 0.00018 0.00015 0.00017 0.00019 0.00016 0.00018 0.00019 0.00016 0.00018 -0.00007 0.00006 -0.00001 0.00013 -0.00001 0.00012 0.00026 0.00020 0.00026 0.00026 0.00020 0.00026 0.00015 0.00009 0.00015 -0.00002 -0.00030 0.00005 -0.00023 0.00009 -0.00018 -0.00080 -0.00091 -0.00087 -0.00079 -0.00090 -0.00086 -0.00080 -0.00091 -0.00087 -0.00021 -0.00021 -0.00022 -0.00022 -0.00029 -0.00029 0.00110 0.00127 0.00125 0.00117 0.00134 0.00132 0.00117 0.00134 0.00133 0.00015 0.00015 0.00001 0.00001 0.00002 -0.00019 0.00030 0.00010 0.00029 0.00026 0.00002 -0.00002 0.00015 0.00022 0.00018 0.00011 0.00017 0.00013 0.00012 0.00018 0.00014 -0.00007 0.00013 -0.00008 0.00012 -0.00004 0.00016 -0.00013 -0.00003 -0.00033 -0.00024 0.00014 -0.00009 0.00017 -0.00006 -0.00013 0.00006 -0.00023 -0.00004 0.00002 -0.00014 0.00021 0.00005 -0.00755 -0.00707 -0.00692 -0.00770 -0.00721 -0.00706 2.85965 2.64935 2.63705 2.78364 2.68787 2.80987 2.68630 2.81041 2.36708 2.82384 2.80951 2.77831 3.00235 2.93980 2.88383 2.95531 2.87549 2.08864 2.92720 2.08563 2.09008 2.86972 2.08921 2.94345 2.09355 2.11086 2.08435 2.08747 2.57103 2.06616 2.69866 2.69130 2.93487 2.11672 2.09476 2.87287 2.08811 2.08828 2.68780 2.63750 2.06733 2.63912 2.06684 2.65734 2.85894 2.08765 2.08926 2.07921 2.09208 2.08048 2.08939 2.08096 2.07950 2.05529 2.07916 1.82817 1.82851 1.91053 2.10601 1.99007 1.98959 1.74469 2.00897 1.95043 1.79829 1.97992 1.86425 2.02627 1.85206 2.00349 1.82205 1.87928 1.82746 1.94746 1.88994 1.97740 1.92390 1.89555 1.87045 1.92735 1.85008 1.82165 1.99628 1.99552 1.84053 1.91474 1.95068 1.96571 1.92584 1.86795 1.81704 1.95589 1.92993 1.95964 1.92677 1.87536 1.97049 2.14958 2.16233 2.11643 2.06730 2.09934 1.97889 1.96225 1.86126 1.89027 1.90194 1.86503 2.17880 2.14167 1.96035 1.96998 1.89571 1.88584 1.93205 1.92580 1.84991 2.09308 2.10222 2.08759 2.06140 2.11143 2.11035 2.06064 2.11035 2.11219 2.23302 1.92810 2.12144 2.23289 1.92845 2.12129 2.15892 1.92532 2.19892 1.95388 1.93190 1.83006 1.91448 1.91479 1.91710 1.87946 1.90284 1.90238 1.90179 1.90228 1.97287 1.90451 1.93880 1.91630 1.88137 1.88863 1.93302 2.12437 -2.18487 -0.01452 0.13237 -3.00085 -0.21926 3.00208 0.86528 -1.27659 2.94022 3.03544 -0.14430 0.22984 -1.83111 2.29112 -3.03380 0.14353 -0.22962 1.83200 -2.29097 2.73532 0.65239 -1.47506 -1.18538 3.01488 0.88743 -0.36302 -2.48420 1.72993 -2.78153 1.38047 -0.68859 0.87837 -1.27315 2.97154 -3.07470 1.05697 -0.98152 2.06097 -0.19884 -2.28567 -2.25999 1.76337 -0.32345 -0.12825 -2.38806 1.80830 -0.68582 -2.83124 1.36666 -2.79718 1.34058 -0.74470 1.46221 -0.68322 -2.76850 -2.08129 1.01895 0.09532 -3.08762 2.20709 -0.97585 2.16305 0.11842 -2.07497 -1.84733 2.39122 0.19783 0.20578 -1.83885 2.25094 1.00364 -2.15409 -1.18716 1.93830 3.07563 -0.08209 0.48524 2.60720 -1.58414 2.61116 -1.55007 0.54177 -1.54388 0.57808 2.66993 1.14544 -2.06868 -3.13282 -0.06375 -0.93895 2.13012 -0.09004 -2.20951 1.98151 1.99774 -0.12173 -2.21390 -2.19929 1.96443 -0.12775 3.04911 -0.02174 -0.05078 -3.12163 -0.04869 3.11866 3.10933 -0.00650 -3.12588 0.01674 -0.00026 -3.14083 0.69457 -1.45487 2.82899 2.88513 0.73570 -1.26363 -1.37529 2.75847 0.75913 -1.21305 1.90300 0.91606 -2.25108 2.95828 -0.20885 0.00901 -3.13696 -3.10690 0.03031 3.10403 0.00437 -0.03859 -3.13824 -3.10732 -0.00501 0.03866 3.14097 0.00049 -3.10803 3.10678 -0.00174 1.50056 -0.57127 -2.71537 -1.63242 2.57894 0.43483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.016172 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.428219e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 17 17 17 18 19 19 20 20 21 23 24 24 24 25 25 26 26 26 10 23 16 24 21 25 22 25 23 7 11 15 8 9 13 10 14 27 12 28 29 16 30 12 31 32 33 34 16 35 18 19 17 36 37 18 38 39 20 21 40 22 41 22 26 42 43 44 45 46 47 48 49 1.5133 1.402 1.3955 1.4731 1.4224 1.4869 1.4215 1.4872 1.2526 1.4943 1.4867 1.4702 1.5888 1.5556 1.5261 1.5639 1.5216 1.1053 1.549 1.1037 1.106 1.5186 1.1056 1.5576 1.1079 1.117 1.103 1.1046 1.3605 1.0934 1.4281 1.4242 1.5531 1.1201 1.1085 1.5203 1.105 1.1051 1.4223 1.3957 1.094 1.3966 1.0937 1.4062 1.5129 1.1047 1.1056 1.1003 1.1071 1.1009 1.1057 1.1011 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 16 21 22 7 7 11 6 6 6 8 8 9 7 7 7 10 10 14 7 7 7 12 12 28 1 1 1 8 8 16 6 6 6 12 12 31 9 9 9 11 11 33 7 7 16 8 8 18 6 6 6 17 17 36 2 2 10 15 15 15 18 18 38 14 14 17 14 14 21 18 18 22 3 3 19 4 4 20 1 1 5 2 2 2 42 42 43 3 3 3 4 4 45 23 23 23 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 25 11 15 15 8 9 13 9 13 13 10 14 27 14 27 27 12 28 29 28 29 29 8 16 30 16 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 35 35 18 19 19 17 36 37 36 37 37 10 13 13 18 38 39 38 39 39 17 20 20 21 40 40 22 41 41 19 22 22 20 21 21 5 26 26 42 43 44 43 44 44 4 45 46 45 46 46 47 48 49 48 49 49 117.7539 119.1267 104.7399 104.7588 109.4725 120.6729 114.0307 113.9948 99.9654 115.1019 111.7506 103.0324 113.4459 106.8147 116.0915 106.1104 114.7988 104.3923 107.6788 104.7007 111.5834 108.2871 113.2968 110.2338 108.6065 107.1705 110.4252 105.9998 104.3732 114.3806 114.3362 105.454 109.7058 111.7682 112.621 110.3449 107.0271 104.1072 112.0719 110.5697 112.2814 110.3958 107.4482 112.9013 123.1562 123.8966 121.263 118.4482 120.2825 113.3791 112.4313 106.6432 108.3063 108.9715 106.8573 124.8338 122.7095 112.3206 112.8698 108.6153 108.054 110.7026 110.3381 105.9889 119.9319 120.4478 119.6037 118.1112 120.9735 120.9153 118.0672 120.9132 121.019 127.9451 110.4693 121.549 127.9381 110.4897 121.5402 123.6943 110.3197 125.9839 111.9486 110.6879 104.8557 109.6916 109.7094 109.8432 107.6801 109.0208 109.0025 108.9598 108.9953 113.0435 109.1122 111.0965 109.7946 107.8158 108.1854 110.755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 10 10 24 24 16 16 16 25 25 21 21 21 25 25 22 22 22 11 11 11 15 15 15 7 7 7 15 15 15 7 7 7 11 11 11 6 6 6 9 9 9 13 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 9 9 7 7 7 14 14 14 27 27 27 7 7 10 10 27 27 7 7 7 28 28 28 29 29 29 1 1 8 8 30 30 6 6 6 31 31 31 32 32 32 7 7 35 35 8 8 19 19 8 8 18 18 6 6 6 36 36 36 37 37 37 15 15 38 38 39 39 14 14 17 17 14 14 40 40 18 18 41 41 3 3 19 19 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 10 23 23 16 16 24 24 24 21 21 25 25 25 22 22 25 25 25 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 8 16 30 5 26 10 13 42 43 44 19 22 4 45 46 20 21 3 45 46 8 9 13 8 9 13 12 31 32 12 31 32 17 36 37 17 36 37 10 14 27 10 14 27 10 14 27 12 28 29 12 28 29 12 28 29 16 35 16 35 16 35 1 16 30 1 16 30 1 16 30 18 19 18 19 18 19 11 33 34 11 33 34 11 33 34 2 13 2 13 2 13 9 33 34 9 33 34 9 33 34 2 10 2 10 17 20 17 20 21 40 21 40 18 38 39 18 38 39 18 38 39 14 20 14 20 14 20 22 41 22 41 3 22 3 22 4 21 4 21 4 20 4 20 47 48 49 47 48 121.7322 -125.1692 -0.8197 7.5681 -171.9441 -12.553 172.0162 49.5745 -73.1437 168.4606 173.8795 -8.3179 13.2505 -104.8223 131.3555 -173.7817 8.2761 -13.2388 104.8733 -131.3485 156.6921 37.3487 -84.5504 -67.9177 172.7389 50.8399 -20.7393 -142.2667 99.1818 -159.3371 79.1356 -39.4159 50.3325 -72.9427 170.2593 -176.1311 60.5937 -56.2043 118.0863 -11.3987 -130.9633 -129.4851 101.0299 -18.5347 -7.3407 -136.8257 103.6097 -39.3048 -162.2268 78.294 -160.2777 76.8003 -42.6789 83.7672 -39.1548 -158.634 -119.2449 58.3783 5.4617 -176.915 126.4578 -55.919 123.9187 6.7734 -118.9021 -105.8594 136.9953 11.3198 11.7817 -105.3636 128.9609 57.5054 -123.4031 -68.0217 111.0698 176.2155 -4.6931 27.8481 149.4335 -90.7147 149.6535 -88.7611 31.0907 -88.4116 33.1739 153.0256 65.6407 -118.5146 -179.4848 -3.6401 -53.7813 122.0634 -5.2217 -126.6679 113.4601 114.3949 -7.0513 -126.9232 -126.0773 112.4765 -7.3954 174.6926 -1.2541 -2.9102 -178.8569 -2.7907 178.697 178.1343 -0.3779 -179.1165 0.9442 -0.0159 -179.9552 39.7868 -83.3701 162.0789 165.2999 42.143 -72.408 -78.805 158.0382 43.4871 -69.4986 109.0263 52.491 -128.9841 169.4997 -11.9754 0.5241 -179.7328 -177.993 1.7501 177.8398 0.2557 -2.2208 -179.805 -178.0287 -0.2904 2.2285 179.9667 0.0266 -178.0692 177.9933 -0.1026 86.4084 -32.3263 -155.1828 -93.09 148.1753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201200 0.000000 6.180178 8.268175 0.000000 7.201130 8.466365 2.374508 0.000000 2.262240 3.873854 6.459037 7.264275 0.000000 4.729603 4.707717 6.055198 6.061223 6.329584 0.000000 3.393199 3.672811 6.167197 6.581297 5.220541 1.491062 0.000000 2.383979 3.763910 4.968924 5.648738 4.008503 2.537357 1.579759 0.000000 3.965989 4.649601 6.817825 7.567199 6.106090 2.395730 1.553606 2.599519 0.000000 1.463168 2.574441 5.808223 6.383806 2.734114 3.644416 2.507480 1.556791 3.595479 0.000000 5.807606 5.618078 7.176364 7.229182 7.618558 1.502862 2.430292 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3.451869 5.203191 9.579517 9.136463 1.783267 0.000000 3.301548 5.638390 7.515490 8.711882 2.659784 8.104062 6.882656 5.587318 7.540654 4.617169 9.312276 9.010153 6.676230 6.110860 8.419221 5.538032 7.479941 6.996025 6.111056 7.781141 6.982628 7.754223 2.151141 4.671302 8.699863 1.100464 5.253304 7.175910 7.580703 4.586924 10.089081 9.830814 9.739045 9.271856 7.559337 8.724971 9.380587 6.746471 8.188238 5.732178 8.588572 4.293103 3.990505 5.438152 9.600845 8.828324 1.786897 1.811737 0.000000 0.2523189 0.1695414 0.1242451 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= 295 295 295 296 297 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17900 LenP2D= 55901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 295 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.74146401081 -1204.74946602585 -0.008002015038 -1205.03829312594 -0.288827100088 -1204.99742700184 0.040866124091 -1205.16290063620 -0.165473634356 -1205.17510227315 -0.012201636953 -1205.17677847028 -0.001676197128 -1205.17713730182 -0.000358831538 -1205.17714908615 -0.000011784327 -1205.17759927443 -0.000450188283 -1205.17760557673 -0.000006302303 -1205.17760129917 0.000004277560 -1205.17760707607 -0.000005776896 -1205.17760722982 -0.000000153746 -1205.17760723871 -0.000000008895 -1205.17760723937 -0.000000000660 -1205.17760723941 -0.000000000042 -1205.17760723947 -0.000000000057 -1205.17760724 18 1.200647101731e+03 -7.793807744778e+03 2.898368009520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -3.64973116e-01 1.87941626e-01 5.73367992e-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 8 8 8 8 8 7 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 -0.008574430 0.002526513 0.014660533 -0.008175866 0.001578141 -0.008637729 0.006281208 0.008379571 0.013194424 0.011439494 -0.007944086 -0.010776059 0.028946733 0.022611098 -0.058238135 -0.015772009 -0.007315825 -0.003780740 -0.000647189 0.003866642 0.000456543 -0.005495556 0.001539793 0.001170914 0.004928617 0.000823689 0.004580444 -0.004069724 -0.009915639 -0.002425592 0.015999576 -0.003837123 0.002239043 -0.006082311 -0.004868374 0.005353019 0.015013553 -0.008959511 0.013713606 0.001253652 0.002272439 0.014600954 0.006061578 -0.003644355 0.008892379 0.004252772 -0.010191123 0.000928326 -0.006004289 0.002934580 -0.010522010 0.004505067 -0.005541083 -0.012567396 -0.006942214 -0.000988404 -0.001355047 -0.007658787 0.000496946 -0.000091475 0.001650804 -0.010531828 -0.016850831 -0.004095606 0.011143162 0.016826678 -0.019820746 -0.011828010 0.044114162 -0.008224675 -0.001411121 -0.010973173 0.006429220 0.000116559 0.000742149 -0.002581475 0.015541608 0.014963043 0.000132328 -0.002272734 -0.012897925 -0.000027704 0.001718759 -0.001193194 0.002390261 -0.000964400 -0.000644626 -0.001333176 -0.000048876 0.003536193 -0.003946820 -0.002345345 -0.000402344 -0.001895222 0.000182997 -0.004322869 -0.000377721 -0.000490874 0.001075212 -0.000907126 -0.000103142 -0.001515542 -0.012853339 -0.003415302 -0.004123242 -0.003476125 -0.000548432 0.000162821 -0.002094817 0.003275910 -0.000204126 -0.000485878 -0.003493864 0.001978226 0.000711639 -0.000053465 0.002903243 -0.000976932 0.002338430 0.003848449 0.000304858 -0.002377066 -0.004111851 0.002630227 0.004122097 -0.000934813 -0.000830620 0.008560850 0.003317338 0.000523783 0.008373957 -0.002198409 0.008036769 0.000620749 0.000987930 0.007989827 -0.000191992 0.001509177 0.002146987 0.000810961 -0.001412702 0.000900599 -0.002259574 -0.003144924 0.000820804 0.001706098 -0.002430056 0.058238135 0.009404549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.20011223175 -1205.20012307835 -0.000010846606 -1205.20012303354 0.000000044814 -1205.20012316977 -0.000000136237 -1205.20012320294 -0.000000033162 -1205.20012320822 -0.000000005285 -1205.20012320845 -0.000000000227 -1205.20012320856 -0.000000000116 -1205.20012320851 0.000000000056 -1205.20012321 9 1.199530325002e+03 -7.740959266536e+03 2.872536152570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808945 -18.804873 -18.804761 -18.789601 -18.765818 -13.979335 -10.035692 -10.012832 -9.968413 -9.961946 -9.961300 -9.958180 -9.944648 -9.940113 -9.917169 -9.913600 -9.913084 -9.912939 -9.911421 -9.910950 -9.907635 -9.906723 -9.898282 -9.893050 -9.889465 -9.888202 -1.021603 -1.009066 -0.963714 -0.937928 -0.933164 -0.847431 -0.788013 -0.766193 -0.725916 -0.701747 -0.697202 -0.690403 -0.663976 -0.651248 -0.649735 -0.625792 -0.607195 -0.580969 -0.568797 -0.555105 -0.529357 -0.527472 -0.521925 -0.496852 -0.483937 -0.470643 -0.462688 -0.457981 -0.447492 -0.443310 -0.433920 -0.425302 -0.422298 -0.416654 -0.406098 -0.404081 -0.401011 -0.397858 -0.392510 -0.387105 -0.383010 -0.370667 -0.365347 -0.360002 -0.353263 -0.349899 -0.344119 -0.341975 -0.338377 -0.326971 -0.318499 -0.315487 -0.314575 -0.310556 -0.302170 -0.301691 -0.297143 -0.293412 -0.292440 -0.283329 -0.279706 -0.276280 -0.263702 -0.247625 -0.233844 -0.214504 -0.190598 -0.175356 -0.151907 -0.051698 -0.031775 -0.027386 -0.025150 0.032042 0.039880 0.051359 0.059733 0.070599 0.075699 0.082688 0.085748 0.092980 0.097113 0.101754 0.106216 0.109829 0.112001 0.117644 0.121108 0.125672 0.133555 0.137897 0.140797 0.142391 0.145238 0.153506 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13245 0.85922 0.95172 0.91369 1.21154 0.99199 1.19858 0.43406 0.18523 0.39704 1.13231 0.85940 0.94516 0.88897 1.18320 1.04007 1.21069 0.38111 0.21869 0.39145 1.13242 0.85925 0.95356 0.91150 0.95103 1.24963 1.20333 0.18031 0.42124 0.40889 1.13242 0.85925 0.95380 0.91151 0.99400 1.30170 1.10810 0.23480 0.45679 0.31566 1.13253 0.85916 0.97477 0.86419 1.04742 1.27784 1.05142 0.36617 0.43843 0.23951 1.15934 0.83084 0.81957 0.80331 1.18324 0.88571 0.95545 0.35300 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0.74382 0.57494 0.89877 0.83792 0.90773 0.16225 0.25933 0.24211 1.17430 0.81404 0.74419 0.56635 0.90479 0.83558 0.90358 0.14235 0.25659 0.23689 1.17436 0.81390 0.76775 0.33476 0.84430 0.86276 0.86151 -0.05116 0.16274 0.04832 1.17437 0.81391 0.76988 0.32901 0.76852 0.87521 0.92225 -0.03213 0.14981 0.05455 1.17469 0.81399 0.81448 0.22740 0.72777 0.83532 0.85930 0.13584 0.04756 0.05746 1.17435 0.81428 0.74854 0.69216 0.98000 0.71348 0.94095 0.18992 0.07097 0.19499 1.17462 0.81398 0.77670 0.61791 0.84287 0.92092 0.72790 0.07325 0.17021 0.08588 1.17417 0.81432 0.72694 0.71783 0.94244 0.89257 0.91136 0.22004 0.17357 0.19198 0.51447 0.21789 0.51417 0.25507 0.51397 0.25132 0.50804 0.19328 0.51703 0.26434 0.51508 0.29812 0.51539 0.25582 0.51617 0.25658 0.51214 0.22319 0.51248 0.29033 0.51587 0.27486 0.51658 0.25121 0.51478 0.25156 0.51281 0.23005 0.51258 0.23039 0.51214 0.23816 0.51298 0.26311 0.51330 0.25329 0.51455 0.25679 0.51504 0.24640 0.50165 0.24530 0.50502 0.24531 0.50474 0.24961 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 O O O O O N 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 -0.275522 -0.251058 -0.271157 -0.268037 -0.251445 -0.167038 0.380214 -0.483487 -0.529740 -0.259248 -0.369526 -0.498292 -0.431123 0.532598 -0.369726 0.307705 -0.663437 0.422596 -0.615176 -0.578670 0.180754 0.174630 0.306178 -0.519626 -0.204250 -0.765210 0.267647 0.230764 0.234719 0.298681 0.218631 0.186804 0.228791 0.227250 0.264667 0.197191 0.209272 0.232213 0.233655 0.257145 0.257032 0.249704 0.223919 0.233418 0.228658 0.238560 0.253056 0.249671 0.245645 0.00000 -3.07518957e-01 2.63671146e-02 5.84214989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7816 0.0670 1.4849 1.6794 -147.4894 -139.9066 -151.0081 -4.4105 3.6485 5.0354 -1.3547 6.2281 -4.8734 -4.4105 3.6485 5.0354 123.7752 78.5661 3.7758 -33.7415 10.9480 28.3039 -6.8265 0.4051 27.3502 9.5381 -5608.9934 -4030.1940 -1441.4542 240.9973 80.4226 189.6095 305.2757 -96.8226 209.7080 -1662.5893 -1320.3672 -951.9050 -58.9300 20.2340 52.7069 0 -1205.2001232 5.6E-9 6.457E-6 -1.0071834,4.6304138,-3.6232303,-3.2790665,2.7125344,3.743689 C01 [X(C20H23N1O5)] -0.307519 0.0263671 0.584215 @ 0.000010998 0.000004304 -0.000011253 0.000005229 -0.000010758 0.000003948 -0.000012768 -0.000015588 -0.000001954 -0.000011006 -0.000008277 0.000012746 -0.000001962 0.000001797 -0.000002203 -0.000004882 0.000000828 0.000014135 0.000008961 -0.000009053 -0.000017499 -0.000013642 -0.000005315 0.000009515 0.000005990 0.000003521 0.000006624 0.000004675 0.000015651 0.000008979 0.000007570 0.000003924 -0.000003714 -0.000007506 -0.000002760 -0.000001705 0.000005463 -0.000004542 0.000013629 0.000003724 0.000005726 0.000001274 0.000003881 0.000004470 0.000000290 -0.000017648 0.000003768 -0.000001987 -0.000000885 0.000001288 -0.000002362 0.000011882 -0.000005548 -0.000008676 -0.000001351 -0.000004445 0.000007638 -0.000001215 -0.000005937 0.000002238 0.000006723 0.000014650 -0.000010240 0.000005779 0.000015724 -0.000006114 -0.000018005 -0.000005677 -0.000000471 0.000002526 0.000007883 0.000000758 -0.000007714 -0.000001204 -0.000004746 -0.000013769 0.000010099 -0.000002417 0.000001937 -0.000000470 -0.000003244 0.000002100 0.000001190 -0.000000801 -0.000002461 -0.000001719 0.000000050 0.000000142 -0.000002046 0.000000847 -0.000000347 -0.000000842 -0.000000420 -0.000001993 -0.000001924 0.000000165 0.000004594 0.000000653 0.000000373 0.000003987 -0.000003465 0.000001605 0.000001403 0.000001662 -0.000004365 -0.000001974 -0.000002148 -0.000000568 0.000001200 0.000000506 -0.000001602 0.000002300 -0.000004932 -0.000000585 -0.000002987 -0.000000766 0.000000613 0.000002469 0.000001279 -0.000002239 0.000000714 0.000003826 -0.000000850 -0.000004059 -0.000001647 -0.000000757 -0.000002051 -0.000001808 0.000000011 0.000000004 0.000001711 0.000001447 0.000014435 0.000007922 0.000000044 0.000000441 0.000004559 -0.000004151 0.000000785 -0.000008189 0.000007240 0.000003185 0.000002377 0.000002918 0.000005131 -0.000010259 -0.000002160 334.21769999999975 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000285345 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4909.inp" -scrdir="/scratch/" chk=000285345-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 000285345 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 (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| 0.000301 0.000066 0.103582 0.024742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2463.6926635225 306 716 306 95 95 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173376 0.000000 6.239251 8.571182 0.000000 7.199832 8.860897 2.401217 0.000000 2.341597 4.171006 6.333520 6.904611 0.000000 4.881964 4.719322 6.177793 6.182855 6.242274 0.000000 3.599971 3.738688 6.184951 6.638226 5.307534 1.494332 0.000000 2.476508 3.793169 5.060705 5.728558 3.985408 2.586184 1.588819 0.000000 4.382287 4.839478 6.525587 7.328085 6.399509 2.336155 1.555642 2.603109 0.000000 1.513312 2.583463 6.013767 6.542040 2.821616 3.611882 2.531310 1.563859 3.732525 0.000000 6.033187 5.568039 7.250804 7.296372 7.609700 1.486741 2.434060 3.841550 2.449798 4.870994 0.000000 5.782577 5.595142 7.531247 8.042155 7.712528 2.422936 2.458111 3.876069 1.548967 4.936081 1.557593 0.000000 3.445352 2.418736 7.431681 7.789358 5.127289 2.548869 1.526057 2.438588 2.576436 2.392996 3.234524 3.206584 0.000000 3.479438 4.978732 3.782038 4.210235 4.263421 2.878533 2.639369 1.521635 3.570045 2.599463 4.253096 4.637078 3.716537 0.000000 5.344288 4.746983 6.491306 5.975476 6.214824 1.470190 2.576039 3.268091 3.756085 3.881238 2.480339 3.752553 3.108664 3.222451 0.000000 2.490012 1.395472 7.355480 7.740127 3.930521 3.506001 2.407448 2.435315 3.589732 1.518572 4.474703 4.491564 1.360527 3.700736 3.759316 0.000000 4.728116 4.555574 5.728422 5.072264 5.076984 2.526987 3.075812 2.977052 4.486433 3.282490 3.871078 4.925188 3.535311 2.552879 1.553090 3.624044 0.000000 4.451463 5.275443 4.209819 3.779768 4.766488 2.883807 3.228833 2.571034 4.398737 3.275233 4.297207 5.120239 4.130952 1.428076 2.560963 4.144313 1.520266 0.000000 4.009254 6.143414 2.532292 3.645799 4.672944 4.019232 3.738269 2.531459 4.244477 3.608088 5.224408 5.407652 4.923728 1.424177 4.515998 4.872654 3.863302 2.473633 0.000000 5.612578 6.617060 3.647125 2.532232 5.557090 4.028805 4.573767 3.875451 5.593884 4.577044 5.299521 6.224262 5.545341 2.474073 3.566502 5.539552 2.543735 1.422328 2.867019 0.000000 5.237444 7.288686 1.422364 2.323280 5.453062 4.859321 4.901590 3.804792 5.433692 4.781070 6.032497 6.422804 6.115178 2.418556 5.106287 6.062427 4.321784 2.801936 1.395698 2.445892 0.000000 5.915684 7.489342 2.323682 1.421528 5.845124 4.863870 5.238018 4.324532 6.003653 5.171869 6.065353 6.776559 6.371182 2.803121 4.723916 6.337239 3.812203 2.417142 2.445251 1.396555 1.406217 0.000000 1.401996 3.963549 6.310809 7.245829 1.252599 6.007653 4.857972 3.553526 5.718951 2.496339 7.267723 7.127370 4.705781 4.142946 6.269023 3.587163 5.363159 4.974343 4.455759 5.916502 5.463295 6.105219 0.000000 3.073635 1.473069 8.810303 9.163762 3.409794 5.903267 4.864371 4.489287 5.969025 2.992994 6.899041 6.906655 3.740756 5.532340 5.850404 2.473540 5.324427 5.868300 6.538047 7.095722 7.624270 7.864886 3.349140 0.000000 7.432342 9.505631 1.486903 1.487209 7.287394 6.827106 7.104484 6.100161 7.546935 7.025472 7.867067 8.373780 8.356887 4.665763 6.904972 8.318082 6.104532 4.664168 3.673730 3.674386 2.304387 2.304272 7.452943 9.766736 0.000000 2.393212 5.086603 6.835056 8.130836 2.466708 7.175716 5.916800 4.632853 6.488579 3.807425 8.341122 7.978222 5.812429 5.245535 7.612171 4.781400 6.782746 6.252525 5.245705 7.119661 6.237377 7.089698 1.512871 4.366754 8.093732 0.000000 2.329985 4.304296 4.989424 6.103514 4.176268 3.340357 2.172679 1.105264 2.533099 2.127564 4.368558 4.026878 3.016116 2.135051 4.262974 3.008862 4.057946 3.451981 2.545252 4.608827 3.937466 4.769299 3.453898 4.881115 6.213461 4.206566 0.000000 4.158807 4.677227 7.122223 8.138825 6.378983 3.320486 2.213884 3.007298 1.103676 3.835754 3.397978 2.229269 2.717332 4.224447 4.658770 3.570714 5.280076 5.202847 4.805762 6.451529 6.099190 6.803985 5.535776 5.731961 8.265509 6.119297 2.652234 0.000000 4.601145 5.640048 5.695833 6.690404 6.520902 2.704248 2.173257 2.685005 1.106015 4.078689 2.934847 2.192621 3.478642 3.286192 4.125229 4.309143 4.695684 4.255744 3.619361 5.273438 4.737744 5.446799 5.831231 6.636413 6.747357 6.503949 2.396701 1.794527 0.000000 2.105868 2.939903 5.889777 6.126324 2.274572 4.071726 3.310147 2.257281 4.656263 1.105559 5.454131 5.765855 3.185788 2.694740 3.966903 2.216306 2.972571 2.997044 3.711338 4.144984 4.648911 4.825063 2.477372 3.043106 6.753982 3.964477 2.963555 4.883769 4.925982 0.000000 6.862357 6.605211 7.142093 7.055109 8.340674 2.132735 3.310472 4.520025 3.185456 5.698824 1.107870 2.231799 4.289618 4.614272 2.899931 5.472118 4.267341 4.531009 5.418425 5.280284 6.018226 5.958602 8.043087 7.899608 7.609660 9.107617 5.014179 4.199651 3.346888 6.198821 0.000000 6.536027 5.499033 8.220600 8.087400 8.042620 2.165596 3.046829 4.535033 3.256560 5.298078 1.116993 2.209874 3.360947 5.042162 2.641079 4.622840 4.152774 4.910951 6.148282 5.933556 6.948659 6.857270 7.766766 6.906970 8.779036 8.906580 5.160634 4.035302 3.935754 5.826441 1.788793 0.000000 6.594987 6.661138 7.693526 8.310772 8.562425 3.235457 3.393940 4.647827 2.213573 5.850071 2.223846 1.102995 4.279391 5.247642 4.571285 5.529308 5.752501 5.777949 5.799964 6.740208 6.722777 7.140790 7.926206 7.942417 8.513038 8.675647 4.645708 2.790568 2.418582 6.685964 2.405211 2.923194 0.000000 6.059440 5.410380 8.532085 9.034255 8.061874 3.126740 2.968192 4.470605 2.195880 5.262679 2.201271 1.104645 3.192659 5.438957 4.282802 4.516429 5.500867 5.900408 6.303997 7.090278 7.389475 7.731836 7.441949 6.785977 9.406736 8.268355 4.619916 2.436286 3.072477 6.139526 3.000116 2.334809 1.779750 0.000000 4.410345 2.737891 8.426579 8.704488 6.085697 2.996093 2.312871 3.496471 2.989099 3.440007 3.223212 3.145283 1.093352 4.722929 3.494387 2.169248 4.222461 5.015034 5.938864 6.400080 7.103795 7.298064 5.666449 4.190146 9.311793 6.723166 4.011350 3.045688 4.035904 4.175655 4.327003 3.030025 4.227816 2.784419 0.000000 5.647508 4.372494 7.551377 6.994748 6.505786 2.161679 3.003054 3.885795 4.203846 4.163199 2.792924 4.026377 2.992824 4.124869 1.120114 3.654736 2.181645 3.493343 5.488302 4.523147 6.149062 5.751310 6.589312 5.566489 7.974610 7.967443 4.888286 4.970312 4.800794 4.247041 3.384373 2.497502 4.946090 4.278365 3.088906 0.000000 6.352147 5.843245 6.593152 5.810157 7.138022 2.079364 3.460204 4.146262 4.392450 4.912594 2.663545 4.136316 4.149303 3.814190 1.108497 4.865020 2.181794 2.960123 4.937414 3.575481 5.284587 4.716639 7.238398 6.939220 6.803850 8.569376 5.079808 5.395110 4.612101 4.938780 2.651188 2.808932 4.763810 4.753404 4.437791 1.789846 0.000000 4.048233 3.578748 6.237781 5.786974 4.310679 2.964366 3.039491 2.813804 4.579551 2.584456 4.315090 5.170418 3.059765 2.815098 2.174547 2.815758 1.104969 2.172528 4.183198 3.322119 4.835198 4.495561 4.637783 4.259953 6.756276 6.110677 3.903427 5.182944 4.944893 2.163169 4.928446 4.487228 6.112987 5.584884 3.788206 2.381796 3.060578 0.000000 5.650269 5.278059 6.166420 5.076937 5.653173 3.430500 4.150215 4.055887 5.537423 4.228052 4.621825 5.836849 4.504104 3.460536 2.167267 4.531022 1.105067 2.167989 4.637919 2.625312 4.825838 4.014992 6.127823 5.952346 6.298379 7.583670 5.128408 6.359392 5.729615 3.722430 4.877647 4.765064 6.631031 6.390964 5.082995 2.571019 2.386177 1.764884 0.000000 3.819173 6.316547 2.838567 4.493359 4.770350 4.532381 3.968247 2.741425 4.168440 3.794438 5.606362 5.483126 5.119629 2.197437 5.266805 5.053207 4.748073 3.470399 1.093984 3.960956 2.171106 3.438246 4.295582 6.655644 4.212902 4.800667 2.287438 4.523616 3.448039 4.107069 5.860794 6.576651 5.794925 6.339880 6.129767 6.184610 5.762889 4.936648 5.610363 0.000000 6.463542 7.109069 4.495485 2.840380 6.221093 4.545703 5.289264 4.763153 6.384776 5.326506 5.727608 6.840354 6.137335 3.469780 3.767665 6.145175 2.762184 2.194911 3.960709 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8.334087 6.966301 9.159256 7.706010 7.309012 8.684227 9.802348 9.559802 10.411700 10.181436 8.868416 7.764362 7.471194 7.032301 4.900300 4.902713 9.496750 10.446282 11.237125 1.841702 0.000000 2.868055 5.881029 6.110933 7.633624 3.008247 7.275518 6.078959 4.690826 6.516751 4.201746 8.440777 8.050754 6.242269 5.092788 7.797725 5.357448 6.958746 6.198496 4.797660 6.929822 5.699709 6.689127 2.146310 5.315163 7.420155 1.105668 4.121765 6.204991 6.344798 4.373831 9.108019 9.122215 8.641010 8.459862 7.211689 8.292643 8.676322 6.437737 7.772175 4.221996 7.868362 4.960240 4.694900 6.280829 8.231459 7.613760 0.000000 2.498487 4.948804 7.491824 8.886020 3.293833 7.251412 5.875070 4.794850 6.265029 4.006172 8.277272 7.735469 5.655026 5.662982 7.830066 4.709898 7.191796 6.759710 5.731519 7.754405 6.858052 7.772279 2.168075 4.322859 8.818185 1.101149 4.243297 5.723314 6.364905 4.412870 9.103344 8.812338 8.413004 7.915783 6.464317 8.117200 8.825888 6.495638 8.072904 5.179861 8.655831 4.309087 3.451870 5.203191 9.579518 9.136464 1.783267 0.000000 3.301548 5.638390 7.515489 8.711881 2.659784 8.104062 6.882656 5.587318 7.540654 4.617169 9.312276 9.010153 6.676229 6.110860 8.419221 5.538032 7.479940 6.996025 6.111056 7.781141 6.982627 7.754222 2.151140 4.671301 8.699862 1.100464 5.253303 7.175910 7.580703 4.586924 10.089080 9.830813 9.739045 9.271856 7.559337 8.724970 9.380586 6.746471 8.188237 5.732178 8.588572 4.293103 3.990505 5.438152 9.600845 8.828324 1.786897 1.811737 0.000000 C20H23NO5 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 0 334.21769999999975 AuxInfo=1/0/N:26,24,12,17,9,11,15,20,19,13,25,23,18,14,22,21,16,8,10,7,6,5,2,4,3,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:49OOOOO1NCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s6;s9s11;s7;s8;s6;s2s10s13;s15;s14s17;s14;s18;s3s19;s4s20s21;s1s5;s2;s3s4;s23;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s19;s20;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2523188 0.1695414 0.1242451 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= 20503 NPrTT= 104811 LenC2= 17900 LenP2D= 55901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.78191214691 -1204.74242974870 0.039482398210 -1205.02829844700 -0.285868698302 -1205.02467013419 0.003628312812 -1205.17192277071 -0.147252636524 -1205.19702122430 -0.025098453589 -1205.19904601950 -0.002024795199 -1205.19967094971 -0.000624930209 -1205.19969297313 -0.000022023426 -1205.20006796264 -0.000374989508 -1205.20007113621 -0.000003173566 -1205.20006911366 0.000002022548 -1205.20007505292 -0.000005939263 -1205.20007525196 -0.000000199038 -1205.20007527100 -0.000000019036 -1205.20007527165 -0.000000000653 -1205.20007527191 -0.000000000257 -1205.20007527191 -0.000000000004 -1205.20007527 18 1.199530707369e+03 -7.740960061255e+03 2.872536615091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 770000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.03D+02 1.08D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.52D+02 2.35D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.58D-01 7.00D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 7.15D-04 2.07D-03. 101 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.02D-07 1.98D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 7.79D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.56D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.576 9.018 241.853 -4.325 -5.649 197.587 449.747 22.352 397.174 -0.050 -14.515 399.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10508.400S 2018-03-29T04:46:45.000+02:00 -18.80893 -18.80487 -18.80476 -18.78960 -18.76581 -13.97933 -10.03569 -10.01283 -9.96841 -9.96194 -9.96129 -9.95818 -9.94465 -9.94011 -9.91717 -9.91359 -9.91309 -9.91294 -9.91142 -9.91095 -9.90762 -9.90671 -9.89827 -9.89305 -9.88947 -9.88819 -1.02160 -1.00906 -0.96371 -0.93793 -0.93316 -0.84743 -0.78801 -0.76619 -0.72591 -0.70175 -0.69720 -0.69040 -0.66398 -0.65125 -0.64973 -0.62579 -0.60719 -0.58097 -0.56880 -0.55510 -0.52935 -0.52747 -0.52193 -0.49685 -0.48394 -0.47064 -0.46269 -0.45798 -0.44749 -0.44331 -0.43392 -0.42530 -0.42230 -0.41665 -0.40609 -0.40408 -0.40101 -0.39786 -0.39251 -0.38710 -0.38301 -0.37066 -0.36535 -0.36000 -0.35326 -0.34989 -0.34412 -0.34197 -0.33838 -0.32697 -0.31850 -0.31549 -0.31457 -0.31056 -0.30217 -0.30169 -0.29714 -0.29341 -0.29244 -0.28333 -0.27970 -0.27628 -0.26370 -0.24762 -0.23384 -0.21451 -0.19059 -0.17536 -0.15190 -0.05170 -0.03178 -0.02739 -0.02515 0.03204 0.03989 0.05137 0.05975 0.07060 0.07571 0.08270 0.08576 0.09299 0.09712 0.10175 0.10622 0.10983 0.11200 0.11766 0.12110 0.12569 0.13357 0.13790 0.14079 0.14238 0.14524 0.15350 0.15695 0.15903 0.16335 0.16681 0.16963 0.17254 0.17857 0.18103 0.18240 0.18604 0.18854 0.19399 0.19626 0.20289 0.20933 0.21867 0.22328 0.22683 0.23246 0.23456 0.23961 0.24094 0.24577 0.24886 0.25122 0.25688 0.26358 0.26573 0.26991 0.27489 0.28045 0.28532 0.29303 0.29711 0.30288 0.30585 0.31604 0.31930 0.32138 0.33079 0.33456 0.34805 0.35252 0.35978 0.36401 0.37455 0.37731 0.37928 0.38620 0.38886 0.39561 0.39827 0.40038 0.40991 0.41508 0.42037 0.42387 0.43129 0.43919 0.44154 0.44781 0.45135 0.45514 0.46202 0.47086 0.48285 0.48611 0.48929 0.49889 0.50130 0.51895 0.52395 0.53072 0.54396 0.55340 0.56252 0.56911 0.58778 0.59019 0.60609 0.61072 0.62185 0.62866 0.63574 0.64554 0.66260 0.68271 0.68426 0.69684 0.70748 0.73952 0.74322 0.75944 0.77093 0.78866 0.79148 0.80720 0.81520 0.82319 0.82981 0.83354 0.84126 0.84448 0.85818 0.86779 0.88697 0.88980 0.90108 0.92071 0.93084 0.93876 0.94406 0.95931 0.96075 0.97572 0.98291 1.00640 1.01584 1.01912 1.03065 1.04236 1.04955 1.06417 1.07847 1.08030 1.08301 1.09600 1.11581 1.11806 1.12997 1.14788 1.15362 1.16223 1.16869 1.18057 1.18238 1.19785 1.21144 1.21440 1.22428 1.23590 1.24170 1.26998 1.30053 1.31767 1.34814 1.38202 1.40696 1.42718 1.44307 1.52203 1.58928 1.65064 1.65559 1.75252 1.76016 1.78278 1.78956 22.31460 22.37299 22.41701 22.46269 22.51797 22.52861 22.55330 22.58210 22.59659 22.60372 22.61425 22.62594 22.65339 22.68818 22.69887 22.71078 22.73395 22.75306 22.75974 22.81260 31.60509 41.52097 41.53115 41.53541 41.55461 41.56015 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 O O O O O N 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 -0.275445 -0.251063 -0.271180 -0.268072 -0.251445 -0.167153 0.380599 -0.483507 -0.529795 -0.259437 -0.369261 -0.498470 -0.431271 0.532804 -0.369749 0.307738 -0.663270 0.422385 -0.615200 -0.578588 0.180681 0.174556 0.306132 -0.519639 -0.204062 -0.765178 0.267602 0.230767 0.234743 0.298734 0.218579 0.186752 0.228808 0.227277 0.264660 0.197156 0.209257 0.232172 0.233650 0.257160 0.257011 0.249726 0.223931 0.233417 0.228610 0.238525 0.253048 0.249665 0.245638 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 O N C C C C C C C C C C C C C C C C C C C C -0.275445 -0.251063 -0.271180 -0.268072 -0.251445 -0.167153 0.380599 -0.215905 -0.064285 0.039297 0.036071 -0.042385 -0.166610 0.532804 0.036664 0.307738 -0.197448 0.422385 -0.358041 -0.321577 0.180681 0.174556 0.306132 0.187435 0.263073 -0.016828 0.00000 2.62381674e-01 1.37247113e-01 5.90755469e-01 2.70576011e+02 9.01833133e+00 2.41853142e+02 -4.32523821e+00 -5.64857823e+00 1.97586600e+02 -11.3705 -9.6947 -0.0007 -0.0006 -0.0003 5.0379 20.6030 31.1230 34.9464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4486 31.0921 34.7984 43.0359 59.1947 67.9184 73.6071 79.3104 81.8855 106.4360 116.0190 133.8614 178.0960 189.0247 193.8253 209.4910 213.6369 223.1348 239.4255 247.2818 284.0740 304.4495 314.9838 353.0122 372.8599 380.5898 415.9315 432.4055 445.7069 459.2927 475.3925 515.8742 530.5410 558.0857 578.9698 594.5074 614.0678 634.8679 652.9988 670.8880 678.0938 684.2360 718.3475 736.3705 752.6654 776.6861 810.4394 834.5456 838.5238 841.1046 849.0451 866.0779 869.8409 878.7938 880.6532 884.3255 914.5225 923.1671 946.0035 968.2700 973.9107 985.1553 996.8218 1012.1060 1016.8190 1033.9435 1041.4127 1049.0505 1066.4579 1069.6866 1082.2459 1109.3672 1114.2005 1126.8782 1132.6137 1151.1122 1163.4285 1169.1281 1183.3068 1185.8607 1189.7639 1195.1970 1214.4560 1215.5786 1222.8796 1237.6593 1240.0637 1256.2065 1275.8762 1282.1888 1296.2997 1300.4157 1310.8961 1318.8672 1325.8368 1333.9775 1340.8951 1360.6929 1383.1808 1384.5681 1408.4216 1429.3978 1445.0926 1453.8189 1454.3974 1457.4014 1470.1171 1471.9368 1475.3640 1478.5033 1481.9337 1486.9402 1491.0416 1504.3286 1618.5617 1622.5611 1642.0110 1651.6628 2849.7060 2876.4821 2977.4376 2986.3590 2988.9524 2992.1211 2999.3442 3004.7385 3005.7274 3014.2539 3015.7087 3027.0298 3055.6911 3066.3957 3075.4574 3082.4424 3097.9011 3103.0814 3123.2061 3138.6753 3155.9682 3161.4606 3168.6797 2.6119 5.3675 2.9650 1.0316 4.2774 5.0121 3.0983 2.9490 4.2895 4.2486 3.7131 3.4443 4.1651 3.5488 3.5115 2.1330 2.3723 2.5152 5.1930 4.9312 5.0219 3.8751 3.1959 3.9347 5.5116 3.6093 4.1706 3.8156 4.0915 3.6625 4.5512 3.6383 4.6249 3.5304 3.9840 4.3907 5.1771 3.5608 3.4245 6.4259 6.6536 3.6866 5.4983 4.9208 3.1070 6.4117 1.8908 4.9916 3.2541 1.8819 3.4358 1.6009 1.5572 2.2469 2.0752 2.2091 7.3160 2.6956 3.1374 3.2710 5.0227 2.3946 2.0148 2.1747 3.2249 2.9194 1.6918 2.0410 3.2198 1.5039 3.2976 1.7061 1.7402 1.0675 1.8153 1.4288 1.5268 3.3913 1.9175 1.4967 1.8214 3.2644 1.5825 1.3678 1.6760 1.7769 1.3654 1.4322 1.7736 1.7623 1.5410 1.3882 1.4267 1.5553 1.9498 1.4502 1.5829 1.2791 1.4469 1.2393 5.1877 4.7110 1.1555 1.0589 1.0542 1.0868 1.0562 1.3233 1.2906 1.0504 1.0881 1.7202 1.1113 1.0880 7.8287 9.5073 9.2960 8.4682 1.0708 1.0720 1.0315 1.0892 1.0868 1.0615 1.0619 1.0383 1.0613 1.0658 1.0808 1.0849 1.1009 1.1007 1.1044 1.1048 1.0940 1.1096 1.1018 1.1025 1.0925 1.0928 1.0949 0.0006 0.0031 0.0021 0.0011 0.0088 0.0136 0.0099 0.0109 0.0169 0.0284 0.0294 0.0364 0.0778 0.0747 0.0777 0.0552 0.0638 0.0738 0.1754 0.1777 0.2388 0.2116 0.1868 0.2889 0.4515 0.3080 0.4251 0.4203 0.4789 0.4552 0.6060 0.5705 0.7670 0.6479 0.7868 0.9143 1.1502 0.8456 0.8603 1.7041 1.8026 1.0169 1.6717 1.5721 1.0371 2.2788 0.7317 2.0483 1.3481 0.7844 1.4593 0.7075 0.6942 1.0224 0.9482 1.0178 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