Gaussian 09 GINC-KIMIK2029 CBGUSER 000196342 EM64L-G09RevD.01 31-Oct-2017 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 279.20050319999984 0 1 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28484.inp" -scrdir="/scratch/" chk=000196342.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 000196342 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 19 16 16 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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 14 22 5 6 11 23 8 9 24 7 12 25 10 14 18 13 17 19 10 26 27 28 29 15 30 31 16 32 33 15 21 16 34 35 36 37 20 38 39 40 41 42 43 44 45 22 46 47 22 1.3356 1.2031 1.2064 1.5613 1.5337 1.5383 1.1166 1.5636 1.5441 1.1189 1.5595 1.5411 1.1231 1.5326 1.5437 1.5355 1.5313 1.5542 1.5406 1.5392 1.108 1.1087 1.1063 1.1071 1.5376 1.1061 1.1078 1.543 1.1012 1.1027 1.5013 1.3432 1.5265 1.1093 1.1085 1.1049 1.1036 1.5262 1.1092 1.1104 1.0954 1.0976 1.0968 1.097 1.0957 1.0964 1.5144 1.1097 1.1097 1.4908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 14 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 15 15 30 6 6 6 16 16 32 8 8 15 2 2 7 11 11 11 13 13 34 12 12 12 14 14 36 8 8 8 20 20 38 7 7 7 40 40 41 8 8 8 43 43 44 17 17 17 22 22 46 1 1 13 3 3 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 14 18 14 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 15 21 21 7 16 16 13 34 35 34 35 35 14 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 13 22 22 20 21 21 106.8606 111.3313 108.9337 111.5153 109.8272 108.3412 110.6874 111.3926 107.7541 112.2238 106.8788 107.6489 110.3837 120.1469 107.1686 104.2164 107.8268 106.5254 107.9014 100.8344 114.746 116.9467 110.9947 105.2834 105.8613 111.4925 111.817 111.5093 109.2264 106.9808 113.4678 109.7547 109.2948 109.0683 109.1577 105.8117 109.6738 110.4359 110.513 110.6287 110.1828 105.3408 111.4529 109.9246 110.3863 109.6112 109.4603 105.8496 103.8026 111.8867 111.6825 111.7297 111.3353 106.5224 115.0928 121.3573 123.3534 126.9261 125.2121 107.8604 108.4897 110.7428 109.7078 110.4338 112.5234 104.9321 106.5498 111.947 112.3915 110.0816 110.4624 105.4641 114.4921 109.5951 109.1603 109.3845 108.5594 105.2359 112.2797 110.8085 111.3378 107.7489 107.2109 107.2193 111.8822 111.4823 111.4115 106.9625 107.344 107.5031 110.4995 111.3021 110.6409 108.9814 109.9684 105.3161 121.3794 112.5029 126.0727 123.6461 123.6115 112.7083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 14 14 14 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 15 15 2 2 2 7 7 7 8 8 8 38 38 38 39 39 39 17 17 46 46 47 47 1 1 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 15 30 31 15 30 31 15 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 14 18 10 14 18 10 14 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 40 41 42 40 41 42 40 41 42 15 21 15 21 15 21 20 38 39 20 38 39 20 38 39 43 44 45 43 44 45 43 44 45 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 1 22 1 22 12 36 37 12 36 37 22 46 47 22 46 47 22 46 47 3 21 3 21 3 21 3 20 3 20 178.4762 -55.9226 61.9385 56.4869 -177.912 -60.0508 -62.926 62.6751 -179.4637 63.3778 -175.3723 -53.7914 -174.7487 -53.4989 68.082 -54.6363 66.6135 -171.8056 -54.7335 -176.4705 67.1305 -173.9851 64.2779 -52.1211 65.0313 -56.7056 -173.1047 -56.6829 -178.1176 62.1652 178.1846 56.7498 -62.9674 60.3949 -61.0399 179.2429 52.9471 -69.3521 175.0232 177.6913 55.3921 -60.2326 -64.9776 172.7232 57.0985 -66.0114 170.8491 58.2844 163.6856 40.5461 -72.0186 50.75 -72.3895 175.0459 -161.0736 78.2929 -41.0176 -36.8346 -157.468 83.2215 77.0306 -43.6029 -162.9134 58.5239 -63.6509 -179.8092 171.2173 49.0426 -67.1157 -67.9983 169.8269 53.6686 151.087 -29.3407 34.4482 -145.9796 -89.3015 90.2708 53.3351 173.8748 -66.8865 175.9786 -63.4817 55.757 -56.5732 63.9665 -176.7948 61.2807 -113.7892 -177.2954 7.6347 -59.2677 125.6624 79.7731 -43.5473 -158.3187 -38.3198 -161.6401 83.5884 -157.6887 78.991 -35.7805 -48.6002 71.1312 -168.7699 68.2332 -172.0354 -51.9365 -170.9357 -51.2043 68.8946 -53.946 68.1137 -175.8107 68.7331 -169.2072 -53.1317 -176.0982 -54.0385 62.037 54.7142 -66.6373 178.0006 176.6327 55.2812 -60.081 -67.6842 170.9643 55.6022 18.1449 -102.2479 139.2674 138.8842 18.4914 -99.9933 -102.1465 137.4607 18.976 -60.6028 60.9385 177.8224 114.3568 -124.1019 -7.218 -178.3445 4.285 7.0019 -170.3687 -173.0111 -51.4252 64.6421 7.4074 128.9933 -114.9393 57.0858 -64.1458 179.1206 -179.4807 59.2877 -57.4459 -65.1499 173.6185 56.8848 138.7825 -43.2734 -98.6191 79.325 16.3531 -165.7028 14.7242 -163.2207 -167.7055 14.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15042 LenP2D= 48618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.51D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00234 0.00290 0.00446 0.00463 0.00515 0.00552 0.00609 0.00749 0.01128 0.01244 0.01423 0.01578 0.01883 0.01946 0.02276 0.02575 0.02740 0.03068 0.03153 0.03377 0.03552 0.03919 0.04062 0.04184 0.04312 0.04390 0.04569 0.04671 0.04741 0.04806 0.04945 0.04991 0.05109 0.05177 0.05206 0.05294 0.05306 0.05440 0.05567 0.05605 0.05625 0.05648 0.05712 0.06030 0.06097 0.06191 0.06661 0.07206 0.07422 0.07743 0.07894 0.07950 0.08238 0.08353 0.08432 0.08568 0.08610 0.08668 0.09095 0.09243 0.10113 0.10568 0.11142 0.11458 0.12243 0.12948 0.14001 0.14858 0.15130 0.15804 0.16001 0.16004 0.16021 0.16055 0.16141 0.16821 0.18498 0.19210 0.19773 0.19953 0.21211 0.21931 0.22433 0.24452 0.24840 0.24910 0.25959 0.26305 0.26669 0.26759 0.26934 0.27147 0.27764 0.28057 0.28369 0.28523 0.28728 0.28849 0.28915 0.29265 0.29496 0.29913 0.30631 0.31196 0.31307 0.31655 0.31761 0.32293 0.32554 0.32615 0.32655 0.32710 0.32727 0.32760 0.32848 0.32880 0.32939 0.33013 0.33052 0.33064 0.33284 0.33289 0.33520 0.33582 0.33969 0.34092 0.34108 0.34162 0.34326 0.34424 0.48730 0.54447 0.92175 1.02454 RFO step: Lambda=-4.49188957D-07. 1 2 0.00104073 0.00000062 0.00000044 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.67547 2.36889 2.38519 2.97126 2.91372 2.92588 2.09713 3.00495 2.94410 2.10593 2.94692 2.93527 2.10899 2.91197 2.91239 2.95359 2.90149 2.94616 2.94719 2.93775 2.09202 2.09019 2.09479 2.09011 2.94514 2.09127 2.09645 2.94287 2.08504 2.09071 2.85354 2.58546 2.92275 2.09102 2.08225 2.09244 2.08794 2.91190 2.08661 2.09442 2.08734 2.08766 2.08461 2.08332 2.08830 2.08855 2.88897 2.09679 2.08609 2.80421 1.87954 1.95474 1.90257 1.95282 1.89292 1.88003 1.94727 1.95419 1.84581 1.98487 1.85503 1.86623 1.96198 2.11298 1.85590 1.81639 1.84930 1.84940 1.90803 1.76376 1.98718 2.03798 1.93464 1.82845 1.84096 1.97793 1.94631 1.92089 1.91796 1.86040 1.97671 1.91536 1.91460 1.91208 1.88636 1.85455 1.92591 1.90607 1.93528 1.91184 1.92140 1.86217 1.96284 1.91841 1.91081 1.90559 1.89588 1.86774 1.79017 1.96525 1.94184 1.95537 1.93875 1.87355 2.03515 2.11990 2.11894 2.20454 2.18974 1.88889 1.87245 1.90968 1.92532 1.93801 1.93844 1.88025 1.84671 1.94865 2.00001 1.88248 1.92664 1.85721 1.99922 1.91676 1.87809 1.92177 1.88752 1.85414 1.96213 1.90513 1.94984 1.88098 1.87762 1.88538 1.97741 1.92088 1.92410 1.88047 1.88131 1.87628 1.94270 1.93652 1.94742 1.88036 1.88908 1.86451 2.07612 1.99608 2.20646 2.15110 2.14832 1.98192 3.09035 -0.94567 1.08074 0.93614 -3.09988 -1.07347 -1.14254 1.10462 3.13104 1.04276 -3.08067 -0.97339 -3.08504 -0.92529 1.18200 -1.01378 1.14597 -3.02993 -0.92568 -3.05269 1.18363 -3.03806 1.11812 -0.92875 1.16624 -0.96077 -3.00764 -0.94808 -3.05057 1.13326 3.10432 1.00183 -1.09752 1.05583 -1.04666 3.13718 0.92100 -1.22178 3.03008 -3.13498 1.00544 -1.02589 -1.09300 3.04741 1.01609 -1.08278 3.04150 1.09137 2.88344 0.72454 -1.22559 0.93735 -1.22156 3.11150 -2.93278 1.24539 -0.85882 -0.70606 -2.81107 1.36790 1.23996 -0.86505 -2.96927 0.97927 -1.12319 3.11286 2.96647 0.86401 -1.18312 -1.22525 2.95548 0.90835 2.67709 -0.46928 0.61000 -2.53636 -1.53731 1.59952 0.96976 3.05596 -1.14326 3.12957 -1.06742 1.01656 -0.94092 1.14527 -3.05394 1.07252 -1.92569 -3.07118 0.21381 -1.02755 2.25743 1.29326 -0.87966 -2.89072 -0.76329 -2.93621 1.33592 -2.84244 1.26782 -0.74323 -0.82587 1.28063 -2.93578 1.20914 -2.96755 -0.90076 -2.99299 -0.88649 1.18029 -0.92907 1.16992 -3.07082 1.21552 -2.96868 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0.00004 -0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00006 -0.00002 0.00006 0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00006 -0.00009 -0.00006 0.00015 -0.00002 0.00008 -0.00020 0.00017 0.00013 -0.00013 0.00001 0.00004 0.00010 0.00008 -0.00017 0.00045 -0.00015 -0.00038 -0.00013 0.00030 0.00015 0.00017 -0.00035 -0.00005 -0.00018 -0.00014 -0.00025 0.00008 0.00036 0.00015 -0.00005 -0.00011 0.00004 -0.00005 0.00009 0.00009 -0.00032 0.00011 -0.00004 0.00012 -0.00007 0.00022 0.00015 -0.00002 -0.00013 -0.00004 -0.00002 0.00005 0.00004 0.00014 -0.00011 -0.00002 -0.00003 -0.00002 0.00010 0.00008 -0.00019 -0.00012 0.00003 0.00008 0.00008 -0.00013 0.00007 -0.00005 -0.00007 0.00009 0.00017 -0.00036 0.00040 -0.00043 0.00015 0.00002 -0.00013 0.00004 -0.00011 0.00009 0.00001 0.00011 0.00024 -0.00008 -0.00007 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00006 0.00003 -0.00004 0.00008 0.00001 0.00005 -0.00024 0.00002 0.00007 0.00011 0.00014 -0.00019 0.00004 -0.00009 0.00006 0.00074 0.00053 0.00075 0.00065 0.00044 0.00066 0.00065 0.00044 0.00065 -0.00035 0.00049 -0.00012 -0.00041 0.00043 -0.00018 -0.00023 0.00061 0.00000 0.00014 0.00010 0.00012 0.00017 0.00013 0.00015 0.00006 0.00001 0.00004 -0.00085 -0.00075 -0.00066 -0.00080 -0.00070 -0.00061 -0.00078 -0.00068 -0.00060 0.00001 0.00019 0.00012 -0.00023 -0.00005 -0.00013 -0.00026 -0.00008 -0.00016 -0.00042 -0.00072 -0.00088 -0.00095 -0.00125 -0.00141 -0.00066 -0.00095 -0.00112 0.00021 0.00014 0.00014 0.00084 0.00077 0.00077 0.00071 0.00064 0.00064 0.00072 0.00070 0.00039 0.00112 0.00110 0.00079 0.00088 0.00086 0.00055 0.00150 0.00129 0.00137 0.00116 0.00177 0.00155 -0.00012 -0.00008 -0.00026 -0.00046 -0.00042 -0.00060 -0.00051 -0.00047 -0.00065 0.00031 0.00042 0.00007 0.00018 0.00052 0.00063 -0.00033 -0.00039 -0.00048 -0.00006 -0.00013 -0.00021 -0.00062 -0.00069 -0.00078 0.00099 0.00097 0.00092 0.00084 0.00082 0.00077 0.00123 0.00120 0.00115 -0.00055 -0.00054 -0.00024 -0.00076 -0.00075 -0.00045 -0.00063 -0.00062 -0.00031 -0.00075 -0.00066 -0.00074 -0.00070 -0.00061 -0.00068 -0.00067 -0.00058 -0.00065 -0.00008 0.00052 0.00047 0.00010 0.00070 0.00066 0.00004 0.00064 0.00059 0.00050 0.00037 0.00040 0.00042 0.00028 0.00032 0.00045 -0.00018 0.00053 -0.00009 -0.00100 -0.00155 -0.00168 -0.00079 -0.00134 -0.00147 -0.00001 0.00024 0.00011 0.00003 0.00028 0.00015 0.00021 0.00046 0.00033 -0.00008 -0.00005 -0.00018 -0.00015 -0.00022 -0.00018 -0.00047 -0.00051 0.00013 0.00009 2.67555 2.36920 2.38550 2.97126 2.91381 2.92597 2.09719 3.00484 2.94411 2.10596 2.94687 2.93533 2.10898 2.91181 2.91252 2.95381 2.90138 2.94610 2.94726 2.93781 2.09201 2.09021 2.09482 2.09002 2.94521 2.09122 2.09647 2.94292 2.08503 2.09064 2.85380 2.58562 2.92289 2.09097 2.08222 2.09247 2.08790 2.91186 2.08663 2.09439 2.08734 2.08766 2.08467 2.08330 2.08836 2.08857 2.88899 2.09677 2.08606 2.80424 1.87948 1.95465 1.90250 1.95297 1.89289 1.88011 1.94707 1.95435 1.84594 1.98474 1.85505 1.86628 1.96208 2.11307 1.85574 1.81684 1.84915 1.84901 1.90790 1.76406 1.98733 2.03814 1.93429 1.82840 1.84078 1.97779 1.94607 1.92097 1.91832 1.86054 1.97666 1.91526 1.91463 1.91204 1.88645 1.85465 1.92559 1.90617 1.93524 1.91196 1.92133 1.86239 1.96300 1.91839 1.91068 1.90556 1.89586 1.86780 1.79022 1.96539 1.94173 1.95535 1.93872 1.87353 2.03525 2.11998 2.11875 2.20442 2.18978 1.88898 1.87253 1.90955 1.92539 1.93796 1.93837 1.88034 1.84688 1.94829 2.00041 1.88206 1.92679 1.85724 1.99909 1.91680 1.87798 1.92186 1.88752 1.85425 1.96236 1.90505 1.94978 1.88094 1.87763 1.88531 1.97747 1.92089 1.92409 1.88041 1.88134 1.87624 1.94278 1.93653 1.94747 1.88011 1.88910 1.86458 2.07623 1.99622 2.20627 2.15113 2.14823 1.98198 3.09109 -0.94514 1.08149 0.93679 -3.09944 -1.07281 -1.14189 1.10506 3.13169 1.04241 -3.08018 -0.97351 -3.08545 -0.92486 1.18182 -1.01401 1.14658 -3.02993 -0.92554 -3.05259 1.18375 -3.03789 1.11825 -0.92859 1.16630 -0.96076 -3.00760 -0.94894 -3.05133 1.13260 3.10352 1.00113 -1.09813 1.05505 -1.04734 3.13659 0.92101 -1.22159 3.03020 -3.13521 1.00538 -1.02602 -1.09326 3.04733 1.01593 -1.08320 3.04078 1.09049 2.88249 0.72329 -1.22700 0.93669 -1.22251 3.11038 -2.93258 1.24553 -0.85868 -0.70522 -2.81030 1.36867 1.24067 -0.86441 -2.96862 0.97999 -1.12248 3.11326 2.96758 0.86511 -1.18234 -1.22436 2.95635 0.90890 2.67859 -0.46799 0.61138 -2.53520 -1.53554 1.60107 0.96964 3.05587 -1.14351 3.12911 -1.06784 1.01596 -0.94143 1.14480 -3.05459 1.07282 -1.92527 -3.07111 0.21399 -1.02703 2.25806 1.29293 -0.88006 -2.89120 -0.76335 -2.93634 1.33571 -2.84306 1.26713 -0.74401 -0.82488 1.28159 -2.93486 1.20998 -2.96673 -0.89999 -2.99177 -0.88529 1.18144 -0.92962 1.16938 -3.07106 1.21475 -2.96943 -0.92668 -3.05468 -0.95568 1.08707 0.94040 -1.16356 3.05402 3.07472 0.97076 -1.09484 -1.17737 3.00185 0.93625 0.40270 -1.64020 2.53004 2.51469 0.47179 -1.64116 -1.67331 2.56698 0.45403 -1.07069 1.01517 3.10708 1.92751 -2.26982 -0.17791 -3.12326 0.12580 0.16869 -2.86544 -3.10260 -1.01560 1.00666 0.04392 2.13093 -2.13000 0.98720 -1.10640 3.09969 -3.12567 1.06391 -1.01319 -1.10654 3.08304 1.00595 2.58775 -0.61722 -1.56875 1.50946 0.44143 -2.76354 0.12567 -2.95266 -3.11913 0.08572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000029 0.004827 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.557975e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 14 22 5 6 11 23 8 9 24 7 12 25 10 14 18 13 17 19 10 26 27 28 29 15 30 31 16 32 33 15 21 16 34 35 36 37 20 38 39 40 41 42 43 44 45 22 46 47 22 1.4158 1.2536 1.2622 1.5723 1.5419 1.5483 1.1098 1.5902 1.558 1.1144 1.5594 1.5533 1.116 1.5409 1.5412 1.563 1.5354 1.559 1.5596 1.5546 1.1071 1.1061 1.1085 1.106 1.5585 1.1067 1.1094 1.5573 1.1034 1.1064 1.51 1.3682 1.5467 1.1065 1.1019 1.1073 1.1049 1.5409 1.1042 1.1083 1.1046 1.1047 1.1031 1.1024 1.1051 1.1052 1.5288 1.1096 1.1039 1.4839 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 14 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 15 15 30 6 6 6 16 16 32 8 8 15 2 2 7 11 11 11 13 13 34 12 12 12 14 14 36 8 8 8 20 20 38 7 7 7 40 40 41 8 8 8 43 43 44 17 17 17 22 22 46 1 1 13 3 3 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 14 18 14 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 15 21 21 7 16 16 13 34 35 34 35 35 14 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 13 22 22 20 21 21 107.6899 111.9983 109.009 111.8883 108.4561 107.7175 111.5704 111.9666 105.7569 113.7247 106.2856 106.9274 112.4134 121.0651 106.3354 104.0714 105.957 105.9626 109.3223 101.0562 113.8572 116.7674 110.8467 104.7624 105.4794 113.327 111.5156 110.0586 109.8912 106.5928 113.2571 109.7423 109.6985 109.5543 108.0804 106.258 110.3463 109.2095 110.8836 109.5402 110.0878 106.6944 112.4627 109.9167 109.4813 109.1823 108.6262 107.0139 102.5693 112.6004 111.2591 112.0346 111.0823 107.3463 116.6056 121.4612 121.4063 126.3108 125.463 108.2256 107.2833 109.4169 110.3125 111.0395 111.0644 107.7305 105.8088 111.6496 114.5922 107.8584 110.3883 106.4105 114.5467 109.8221 107.6067 110.1091 108.1467 106.2345 112.4215 109.1559 111.7178 107.7723 107.5795 108.0243 113.2973 110.0582 110.2428 107.7427 107.791 107.5029 111.3086 110.9544 111.5787 107.7366 108.2363 106.8285 118.953 114.3671 126.4211 123.2487 123.0899 113.5559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 14 14 14 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 15 15 2 2 2 7 7 7 8 8 8 38 38 38 39 39 39 17 17 46 46 47 47 1 1 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 15 30 31 15 30 31 15 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 14 18 10 14 18 10 14 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 40 41 42 40 41 42 40 41 42 15 21 15 21 15 21 20 38 39 20 38 39 20 38 39 43 44 45 43 44 45 43 44 45 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 1 22 1 22 12 36 37 12 36 37 22 46 47 22 46 47 22 46 47 3 21 3 21 3 21 3 20 3 177.0641 -54.1829 61.9221 53.6368 -177.6102 -61.5052 -65.4627 63.2903 179.3953 59.7457 -176.5095 -55.771 -176.7599 -53.0152 67.7233 -58.0853 65.6594 -173.602 -53.0375 -174.9061 67.8171 -174.0679 64.0635 -53.2133 66.8204 -55.0482 -172.325 -54.3213 -174.7851 64.9312 177.8642 57.4004 -62.8833 60.4948 -59.969 179.7473 52.7691 -70.0027 173.6108 -179.6209 57.6072 -58.7793 -62.6243 174.6039 58.2174 -62.0389 174.2648 62.5307 165.2091 41.5129 -70.2213 53.7061 -69.9901 178.2758 -168.036 71.3558 -49.207 -40.4544 -161.0625 78.3747 71.0445 -49.5637 -170.1264 56.1078 -64.3539 178.3539 169.966 49.5042 -67.788 -70.2014 169.3368 52.0446 153.3857 -26.8875 34.9506 -145.3227 -88.0813 91.6455 55.5632 175.0934 -65.5038 179.3113 -61.1585 58.2444 -53.911 65.6192 -174.9779 61.4506 -110.3336 -175.9656 12.2502 -58.8744 129.3413 74.0984 -50.4011 -165.626 -43.733 -168.2325 76.5426 -162.8597 72.6408 -42.5841 -47.3191 73.3744 -168.2076 69.2785 -170.0279 -51.61 -171.4858 -50.7922 67.6258 -53.232 67.0313 -175.945 69.6439 -170.0928 -53.0692 -174.9844 -54.7211 62.3026 53.924 -66.6291 175.0249 176.2087 55.6555 -62.6904 -67.4202 172.0266 53.6807 23.0778 -94.0062 144.9333 144.0755 26.9915 -94.069 -95.8754 147.0406 25.9801 -61.375 58.144 177.9992 110.4141 -130.067 -10.2117 -178.9749 7.218 9.6348 -164.1723 -177.7088 -58.1006 57.774 2.5616 122.1697 -121.9557 56.5631 -63.4055 177.5929 -179.0895 60.9418 -58.0597 -63.4123 176.619 57.6175 148.272 -35.3614 -89.8723 86.4943 25.3046 -158.3287 7.2277 -169.1456 -178.7203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.20050319999984 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.402688 0.000000 2.694747 10.070900 0.000000 4.900190 4.882805 6.172749 0.000000 4.583297 5.240259 5.171278 1.561305 0.000000 6.074819 3.521647 7.244209 1.533704 2.485757 0.000000 7.253526 2.462133 8.062391 2.539777 2.968434 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5.418991 3.383813 4.557081 2.220775 6.935220 4.154259 6.187672 7.221073 6.288861 7.243419 3.561268 4.430053 2.447193 5.577535 6.097771 4.725299 5.553597 2.579712 2.983273 0.000000 7.272290 4.224996 8.877446 2.931022 4.374573 2.209727 2.858011 5.504950 4.768023 4.316795 3.400450 1.106356 5.637577 3.040240 4.749424 2.211042 6.916438 2.885999 5.653042 7.561068 6.773913 7.773600 2.820875 4.781380 3.083505 4.854821 5.846232 4.783519 5.022567 2.885569 3.872790 1.780258 0.000000 3.662015 7.784130 5.697312 2.879531 3.440570 4.319205 5.364960 2.861502 4.719640 5.712552 2.190869 4.947383 2.168943 6.609348 1.106521 6.426508 4.262392 5.451113 2.735159 5.028758 3.293681 4.655240 2.707921 4.035543 4.813226 4.674993 5.401431 6.171743 6.611688 2.488925 3.093349 4.954662 4.771853 0.000000 2.374156 8.316801 4.893557 3.532013 4.012648 4.747417 6.080986 3.534211 5.530121 6.391113 2.198942 5.284453 2.165729 7.136826 1.101880 6.759127 4.699577 6.544881 4.056738 4.919744 2.629974 4.101951 3.860668 4.135112 4.881521 5.803218 6.096290 6.561813 7.417269 2.545687 2.480879 4.946387 5.378036 1.783579 0.000000 8.331974 2.801133 9.370189 4.472638 5.348027 2.980472 3.241135 6.847138 5.471418 4.340223 4.986822 2.218908 7.028475 2.160682 6.537804 1.107270 7.898106 4.231511 7.536422 8.080340 7.822531 8.440216 4.988566 5.170197 2.824461 6.026152 6.274845 4.151845 4.939037 4.849642 4.757114 2.427455 3.081404 6.991398 7.063789 0.000000 9.143775 2.838459 10.387450 4.741457 5.826898 3.368640 3.262775 7.258131 5.774744 4.675458 5.422266 2.253460 7.571203 2.191712 6.913539 1.104891 8.449024 3.563898 7.593743 8.924478 8.581037 9.340372 4.863096 5.978759 3.772623 6.017883 6.718374 4.884307 5.077945 5.075130 5.540633 2.848023 2.458241 7.097733 7.530586 1.771469 0.000000 5.295986 7.223146 4.551667 4.299643 2.801284 5.231166 5.229073 2.194844 2.722221 4.146612 5.067931 6.749761 3.484908 6.626973 4.762684 7.472404 1.104188 5.702588 2.836440 2.182565 3.881829 3.491108 4.563086 3.079335 5.238690 2.965358 2.079387 4.369705 4.573917 6.088828 5.308746 7.230344 7.067909 5.011723 5.630407 7.904885 8.389791 0.000000 4.337275 8.595933 3.771426 4.777707 3.550621 6.041312 6.374836 2.168941 4.057743 5.567525 5.087501 7.443349 2.889244 7.830930 4.253920 8.434966 1.108320 6.732877 2.549278 2.160229 3.044388 2.785075 4.948121 3.867301 6.109760 4.141788 3.713860 5.823239 6.131032 6.073228 5.402716 7.760365 7.650790 4.407285 4.932344 8.881576 9.340331 1.769710 0.000000 8.360549 3.520443 9.533166 3.498312 4.439912 2.875394 2.231579 5.587748 4.104001 3.531479 4.661907 2.754857 6.276238 2.668510 5.756632 2.946536 6.803164 1.104573 5.402393 7.731914 7.534513 8.322759 3.000545 5.118428 3.884178 3.826421 5.146495 4.371247 3.787299 4.512685 5.295064 3.806552 2.248170 5.571619 6.651292 4.042802 2.998862 6.626686 7.504130 0.000000 8.958067 3.052361 9.638151 4.163043 4.503650 3.552899 2.190099 5.685632 3.563893 2.798740 5.611902 3.987499 6.723736 2.720302 6.590324 3.783221 6.571828 1.104742 5.523051 7.534989 7.915784 8.423817 3.790097 5.163663 4.332205 3.204571 4.386662 3.749555 2.536920 5.765719 6.152817 5.087683 3.837552 6.465179 7.597649 4.734754 3.971182 6.113642 7.308269 1.784789 0.000000 7.532210 4.247661 8.433879 2.894497 3.343516 2.939752 2.221662 4.256783 2.795727 2.814026 4.297992 3.629358 5.235874 3.449932 5.039385 4.135406 5.340965 1.103128 3.889987 6.454498 6.517032 7.183541 2.228521 4.249912 3.907787 2.205273 3.789667 3.864993 3.057332 4.499284 5.045808 4.615478 3.320642 4.782530 6.077029 5.116638 4.526148 5.075354 5.958699 1.781294 1.786480 0.000000 5.151371 7.014798 6.309465 2.768990 2.798754 4.154066 4.536033 2.237792 3.394033 4.596978 3.309886 5.117936 2.900971 6.008540 2.873423 6.314507 3.493948 4.257604 1.102448 4.797649 4.199455 5.093282 2.125818 3.824987 4.851229 2.908372 4.044640 5.342393 5.228335 3.803909 4.264198 5.588928 4.862284 2.272964 3.884129 7.078501 6.944718 3.799259 3.631942 4.663830 5.056150 3.303575 0.000000 5.749982 7.222869 6.106197 3.718194 2.957488 4.919706 4.896375 2.199028 2.949638 4.403770 4.564873 6.170579 3.488672 6.436099 4.132388 7.111856 2.651726 4.693258 1.105082 4.177210 4.517590 4.909468 3.327007 3.918547 5.444981 2.332606 3.154921 5.135465 4.794973 5.287921 5.301547 6.767870 6.078701 3.799927 5.141835 7.836709 7.812055 2.549378 2.687599 5.414285 5.201844 3.719530 1.783012 0.000000 4.612968 8.426987 5.386374 4.065787 3.555777 5.541352 5.968708 2.201494 4.220676 5.681143 4.292967 6.654996 2.715423 7.480579 3.290746 7.860075 2.797652 5.871533 1.105214 4.113187 3.616090 4.289103 3.745374 4.356765 6.006116 3.862567 4.459919 6.270936 6.282845 4.972951 5.046789 7.006876 6.525885 2.833168 4.080094 8.517713 8.584553 3.320165 2.403604 6.392577 6.580269 4.911384 1.783666 1.782514 0.000000 4.155799 7.244519 2.962047 4.399156 3.043175 5.069213 5.529726 2.907479 3.647349 4.564784 4.675013 6.511079 3.260153 6.621259 4.573456 7.202272 2.197374 6.558836 4.360878 1.109571 2.973588 2.145186 5.179187 2.373035 4.571844 4.481082 3.162150 4.203601 5.303750 5.775104 4.361780 6.670285 7.145857 5.326796 5.120976 7.289054 8.267382 2.544651 3.094092 7.366811 7.131585 6.245753 5.126028 4.610798 4.799135 0.000000 4.571459 8.770635 2.607318 5.724338 4.293735 6.613072 6.968887 3.564514 4.732700 5.895202 5.956386 8.084065 3.956094 8.181267 5.451047 8.842261 2.200961 7.788091 4.677803 1.103910 3.418745 2.147561 6.305406 3.936974 6.251526 5.306146 4.040750 5.683094 6.470073 7.056061 5.798091 8.278213 8.603372 6.034104 5.934140 9.006809 9.878776 2.532876 2.501727 8.646406 8.294506 7.295064 5.664065 4.790971 4.785408 1.777353 0.000000 0.5787639 0.1649258 0.1534943 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= 259 260 260 261 262 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15005 LenP2D= 48411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.95D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -987.535049141765 -987.568677156064 -0.033628014299 -987.921793397476 -0.353116241412 -987.958480848696 -0.036687451221 -988.006534414572 -0.048053565876 -988.012267424059 -0.005733009487 -988.013117188067 -0.000849764008 -988.013148983636 -0.000031795569 -988.013158743179 -0.000009759543 -988.013059484265 0.000099258914 -988.013060571414 -0.000001087149 -988.013060234432 0.000000336981 -988.013060845439 -0.000000611007 -988.013060895237 -0.000000049797 -988.013060896812 -0.000000001576 -988.013060897143 -0.000000000331 -988.013060897148 -0.000000000005 -988.013060897 17 9.840741093886e+02 -6.220914238577e+03 2.290340022911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22437912e+00 2.20852649e-01 -1.26018543e+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 9 8 8 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 -0.026829463 0.053951647 0.007687994 0.050969348 -0.051864080 0.029991947 -0.076080182 0.005258222 0.031279254 0.000006932 0.002402738 0.006866660 0.001842168 -0.000507329 -0.001048681 0.001567072 -0.002486836 -0.004536034 -0.002055300 0.002123524 0.015598293 -0.008492722 -0.003782600 0.003011001 -0.001183966 -0.007488161 0.000265019 0.006854628 -0.008368093 0.001825473 0.005258985 0.003927875 -0.001912187 -0.002645144 0.007210492 -0.000881963 0.014981752 -0.006479810 -0.011437627 -0.046891741 0.039338182 -0.026323427 -0.009808182 0.013566676 -0.004874315 0.003908674 0.013235859 0.000572624 0.001722409 -0.006915580 -0.005620265 -0.001139791 0.001078919 -0.006975160 0.004211678 0.002602099 -0.005248522 0.000751107 -0.011699419 0.007839904 0.004785892 -0.040644665 0.002117362 0.069736644 -0.008186805 -0.027131041 0.000637271 0.001810875 0.006321510 0.002086693 0.001231979 -0.003247456 0.002169642 -0.001853379 -0.005161808 -0.000872440 -0.000110312 0.001099852 0.003985515 0.001092364 0.000296863 -0.000979256 0.002356457 0.001159695 -0.000280340 -0.000561304 -0.000941580 0.000337264 0.000438178 -0.001171902 -0.000746421 -0.001891068 0.001195884 -0.000642956 0.001820107 0.000489477 0.000096206 -0.000439145 -0.002913262 0.002421931 -0.001187464 0.001437239 -0.001058158 -0.003929531 0.001970173 0.000098723 -0.002266382 0.001542289 0.002631118 -0.001224954 -0.000239825 -0.002977813 0.002748359 -0.001650280 0.000274043 0.002383712 0.000796910 0.003130492 0.005158144 -0.002604584 0.003295626 -0.003618297 0.001362716 -0.002235720 -0.000499793 -0.003627637 0.001673784 0.001770045 -0.003499203 0.001122558 -0.006167396 -0.000285136 -0.005491564 0.000443692 -0.001336415 0.000931063 0.002285466 -0.000845924 -0.001078062 0.003936794 -0.001213904 0.076080182 0.014795992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.032470189119 -988.032491081975 -0.000020892856 -988.032489891979 0.000001189997 -988.032491402721 -0.000001510743 -988.032491491541 -0.000000088820 -988.032491503068 -0.000000011526 -988.032491505179 -0.000000002111 -988.032491505368 -0.000000000188 -988.032491505389 -0.000000000021 -988.032491505369 0.000000000020 -988.032491505 10 9.830264350315e+02 -6.179796988536e+03 2.270408217981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.269485 -18.762656 -18.756044 -9.993681 -9.990765 -9.986840 -9.943540 -9.941809 -9.925307 -9.923448 -9.918607 -9.917085 -9.915906 -9.913980 -9.913833 -9.913627 -9.913201 -9.911421 -9.908297 -9.905304 -9.903882 -9.903820 -1.097108 -0.957973 -0.949696 -0.811561 -0.791531 -0.742321 -0.735773 -0.711213 -0.698241 -0.676967 -0.660751 -0.633173 -0.617304 -0.605625 -0.590911 -0.565405 -0.559397 -0.530625 -0.518276 -0.509071 -0.473530 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0.51552 0.24852 0.51483 0.26769 0.51234 0.25716 0.51092 0.22922 0.50564 0.24364 0.50713 0.24383 0.51551 0.26491 0.51256 0.26280 0.51240 0.25743 0.50925 0.24668 0.51283 0.25675 0.51438 0.26162 0.51124 0.26045 0.50991 0.25516 0.50754 0.25385 0.50794 0.24277 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 F O O 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 -0.184598 -0.176524 -0.196576 -0.112577 -0.110437 -0.156117 0.312507 0.276693 -0.523863 -0.524268 -0.486887 -0.538431 0.342822 0.042572 -0.613816 -0.510796 -0.522905 -0.794876 -0.810346 -0.535653 -0.035737 0.090136 0.222406 0.219818 0.222801 0.223983 0.212742 0.217535 0.228527 0.227923 0.226366 0.235961 0.217483 0.230499 0.259855 0.250721 0.249043 0.219576 0.224635 0.230170 0.244072 0.230424 0.223995 0.228316 0.234935 0.238606 0.249283 0.00000 1.25942855e+00 6.44311629e-02 -1.65803212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2011 0.1638 -4.2143 5.2948 -180.9738 -127.8890 -133.3507 18.1128 4.9859 1.7331 -33.5693 19.5155 14.0538 18.1128 4.9859 1.7331 48.9000 4.4156 7.2409 -7.9111 28.8744 -113.8258 4.4304 9.6538 1.4597 19.5548 -8404.3896 -1588.2210 -1038.8502 341.1821 99.0274 -10.0267 -5.8586 41.1025 6.8704 -1437.8761 -1485.0375 -434.9344 76.5447 -8.9058 6.2832 0 -988.0324915 2.952E-9 6.307E-5 -24.9579579,14.509303,10.4486548,13.4664565,3.7069097,1.288505 C01 [X(C19H25F1O2)] 1.2594285 0.0644312 -1.6580321 @ -0.000031364 -0.000003930 -0.000027049 0.000203203 -0.000159482 0.000111897 -0.000248537 0.000015417 0.000142687 -0.000036939 0.000019369 0.000022205 0.000022713 0.000009221 -0.000012756 0.000046243 -0.000068082 -0.000122895 -0.000089669 -0.000036019 0.000117153 -0.000079665 0.000049720 0.000008952 -0.000015555 -0.000003417 -0.000028447 0.000071384 0.000031321 0.000037727 -0.000023925 0.000017823 -0.000042533 -0.000070582 0.000107556 0.000072767 0.000065658 -0.000201186 -0.000022880 -0.000162441 0.000187389 -0.000066529 -0.000002071 0.000107565 -0.000036933 0.000059887 0.000089854 -0.000098236 0.000046847 -0.000057962 0.000018969 0.000032636 0.000001707 -0.000034457 0.000064484 -0.000010994 -0.000012803 -0.000021248 -0.000052052 0.000010338 -0.000077464 0.000046400 0.000058178 0.000297436 -0.000043007 -0.000133342 0.000006378 -0.000020195 -0.000036125 -0.000009656 0.000000992 0.000014996 0.000003920 0.000032690 0.000007646 0.000022484 0.000019684 0.000005758 0.000005518 -0.000004426 0.000018775 0.000005030 0.000027821 0.000019985 -0.000007062 0.000047740 0.000005265 -0.000024475 -0.000021776 -0.000021533 -0.000009357 -0.000003150 -0.000011216 0.000000002 0.000019900 -0.000028221 -0.000023344 0.000001263 0.000024670 -0.000003445 -0.000028232 0.000007084 -0.000019084 -0.000031307 -0.000014175 -0.000041233 0.000016224 -0.000006817 -0.000008992 0.000023873 0.000018904 0.000018302 -0.000019574 0.000010630 0.000015423 -0.000003063 0.000011345 -0.000000514 -0.000019613 -0.000016579 -0.000001490 0.000017117 0.000013283 -0.000026309 -0.000019701 0.000000481 0.000000533 -0.000039737 0.000004987 0.000010662 -0.000031582 0.000000481 0.000007570 -0.000033810 0.000001800 0.000000643 0.000026873 -0.000004978 0.000027463 -0.000005222 0.000011540 279.20050319999984 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000196342 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20050319999984 0 1 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5228.inp" -scrdir="/scratch/" chk=000196342-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 000196342 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 19 16 16 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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000063 0.012640 0.002622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.510071e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.3298195909 270 628 270 82 82 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 47 47 47 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 0 279.20050319999984 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.400039 0.000000 2.770828 9.889074 0.000000 4.901183 4.955740 6.132115 0.000000 4.639406 5.288555 5.165318 1.572325 0.000000 6.057625 3.577253 7.127622 1.541877 2.514543 0.000000 7.271931 2.496934 7.981841 2.577369 2.996735 1.559444 0.000000 3.826876 6.844316 4.316393 2.615183 1.590152 3.946720 4.488876 0.000000 6.107984 4.594834 6.220287 2.594619 1.557952 2.940197 2.541084 2.636155 0.000000 7.122228 3.082274 7.297158 3.043581 2.599353 2.529154 1.540950 4.027723 1.554590 0.000000 3.876474 6.134918 5.681563 1.548308 2.587131 2.560196 3.955025 3.036602 3.971632 4.479527 0.000000 6.923544 3.691233 8.343131 2.694757 3.993982 1.553278 2.454055 5.293480 4.428682 3.822159 3.172419 0.000000 2.398286 7.598962 3.683792 2.906855 2.487830 4.294712 5.269207 1.535405 3.916863 5.084344 2.471333 5.401785 0.000000 8.360325 1.253560 9.094839 3.818084 4.381485 2.393503 1.541168 5.930164 3.958761 2.624663 4.942312 2.475813 6.564664 0.000000 2.848780 7.494300 4.916217 2.582661 3.023658 3.951102 5.159563 2.591202 4.496278 5.417831 1.558501 4.679139 1.510030 6.332451 0.000000 8.212301 2.492642 9.339898 3.899585 4.890010 2.427069 2.501669 6.365955 4.919920 3.842879 4.607525 1.557298 6.667721 1.546652 6.125078 0.000000 4.220979 7.605881 3.672255 4.014490 2.631071 5.141558 5.460691 1.559039 3.149130 4.594166 4.462411 6.601161 2.535764 6.867137 3.931265 7.504482 0.000000 8.008205 3.224003 8.895260 3.149754 3.731880 2.616561 1.562975 4.927544 3.126211 2.555701 4.548265 3.075195 5.819029 2.458796 5.562508 3.231354 5.992504 0.000000 4.792715 7.330239 5.526405 3.155002 2.603838 4.557895 4.882922 1.559583 3.167220 4.596086 3.696612 5.738297 2.533616 6.404960 3.073555 6.859872 2.500318 4.817322 0.000000 3.788707 8.022871 2.458901 4.674728 3.313251 5.615015 6.100569 2.607883 3.993770 5.175622 4.853099 7.055197 2.924610 7.332838 4.396336 7.892702 1.540912 6.935173 3.898214 0.000000 1.415796 8.507153 2.416671 4.079956 3.478935 5.305319 6.322092 2.534193 4.849868 5.983545 3.464825 6.410265 1.368166 7.529719 2.511024 7.616064 2.813906 7.041724 3.662194 2.520405 0.000000 2.437236 8.848207 1.262190 4.956279 3.947809 6.022040 6.832446 3.056802 5.031340 6.175426 4.642132 7.290450 2.546507 8.020882 3.907142 8.312238 2.534494 7.675897 4.317002 1.528777 1.483924 0.000000 5.484451 5.231957 6.829498 1.109751 2.200099 2.166177 2.787654 2.888137 2.856362 3.400982 2.162084 2.997548 3.341640 4.102094 2.855019 4.213986 4.352666 2.755616 2.832946 5.295044 4.659447 5.612167 0.000000 4.369577 5.328667 4.642068 2.160039 1.114411 2.704986 3.350677 2.182745 2.163365 2.829761 2.787238 4.164405 2.668728 4.491747 3.337588 4.941878 2.830435 4.430782 3.532321 2.952204 3.278808 3.536628 3.082746 0.000000 5.832840 3.657964 6.674047 2.142632 2.651700 1.116027 2.152742 4.124985 3.170987 2.657951 2.822038 2.147475 4.351020 2.646113 4.205273 2.690374 5.118138 3.535953 5.060596 5.285448 5.120229 5.671190 3.060571 2.360779 0.000000 6.590379 4.976788 6.850978 2.919502 2.194987 3.429999 2.860624 2.862397 1.107050 2.189602 4.340357 4.762732 4.250175 4.342434 4.712670 5.307683 3.458838 2.847309 2.800077 4.612892 5.328915 5.622624 2.743022 3.086340 3.944183 0.000000 6.275052 5.220410 5.893570 3.545956 2.193701 3.912998 3.484588 2.870526 1.106081 2.169669 4.770547 5.434182 4.231289 4.767311 5.109550 5.830187 2.788025 4.120469 3.534067 3.506282 4.929362 4.783820 3.879621 2.477438 3.927228 1.770480 0.000000 7.038834 3.115556 7.006023 3.466139 2.902993 2.791490 2.174256 4.363856 2.190510 1.108516 4.689852 4.060359 5.258728 2.806643 5.688378 3.940011 4.761827 3.506482 5.233637 5.007726 5.952696 5.992329 4.094865 2.686484 2.451996 3.098032 2.464705 0.000000 8.125336 3.029086 8.130527 4.041432 3.548896 3.504584 2.193842 4.826695 2.195720 1.106038 5.527814 4.630358 6.025463 2.966395 6.409910 4.403139 5.219744 2.748072 5.204457 5.879717 6.927345 7.019187 4.216028 3.841707 3.693410 2.485580 2.521385 1.776665 0.000000 4.599589 6.296943 6.665203 2.188450 3.542747 2.842161 4.263021 4.026803 4.776585 5.098945 1.106652 2.883653 3.435009 5.053598 2.187922 4.425178 5.508831 4.664761 4.422519 5.953192 4.410500 5.673790 2.461925 3.808842 3.277667 5.024264 5.678695 5.375487 6.104442 0.000000 3.638121 6.154740 5.305392 2.184881 2.890351 2.750313 4.233399 3.472955 4.297711 4.645328 1.109394 3.349687 2.756190 5.024033 2.182690 4.626226 4.673695 5.135482 4.467584 4.711155 3.367979 4.398954 3.080971 2.638872 2.562557 4.897871 4.968711 4.589754 5.744677 1.781544 0.000000 6.587578 4.535660 8.199385 3.100145 4.433531 2.224256 3.434155 5.611223 5.147055 4.657304 3.034856 1.103357 5.418992 3.383813 4.557081 2.220774 6.935220 4.154259 6.187673 7.221074 6.288862 7.243419 3.561268 4.430054 2.447193 5.577536 6.097772 4.725299 5.553597 2.579712 2.983273 0.000000 7.272290 4.224996 8.877446 2.931022 4.374574 2.209727 2.858011 5.504950 4.768023 4.316795 3.400450 1.106356 5.637578 3.040240 4.749423 2.211042 6.916438 2.885999 5.653042 7.561068 6.773914 7.773601 2.820875 4.781381 3.083505 4.854821 5.846233 4.783520 5.022567 2.885570 3.872790 1.780259 0.000000 3.662015 7.784130 5.697313 2.879530 3.440569 4.319205 5.364960 2.861502 4.719640 5.712551 2.190869 4.947383 2.168943 6.609348 1.106522 6.426508 4.262391 5.451113 2.735160 5.028759 3.293681 4.655240 2.707920 4.035543 4.813226 4.674992 5.401430 6.171743 6.611687 2.488925 3.093350 4.954663 4.771853 0.000000 2.374157 8.316801 4.893557 3.532013 4.012648 4.747417 6.080986 3.534211 5.530121 6.391113 2.198942 5.284454 2.165729 7.136826 1.101881 6.759127 4.699576 6.544881 4.056738 4.919745 2.629974 4.101951 3.860668 4.135113 4.881520 5.803218 6.096290 6.561814 7.417269 2.545687 2.480880 4.946387 5.378036 1.783580 0.000000 8.331974 2.801132 9.370190 4.472638 5.348027 2.980472 3.241134 6.847138 5.471419 4.340223 4.986822 2.218907 7.028476 2.160681 6.537804 1.107270 7.898106 4.231511 7.536422 8.080340 7.822532 8.440216 4.988566 5.170197 2.824462 6.026152 6.274845 4.151845 4.939037 4.849642 4.757113 2.427454 3.081404 6.991398 7.063790 0.000000 9.143774 2.838459 10.387450 4.741457 5.826898 3.368639 3.262774 7.258130 5.774744 4.675457 5.422266 2.253459 7.571203 2.191711 6.913538 1.104891 8.449023 3.563898 7.593743 8.924477 8.581037 9.340373 4.863096 5.978758 3.772623 6.017883 6.718374 4.884307 5.077944 5.075130 5.540632 2.848022 2.458240 7.097732 7.530586 1.771468 0.000000 5.295986 7.223146 4.551667 4.299643 2.801283 5.231167 5.229074 2.194844 2.722221 4.146612 5.067931 6.749761 3.484908 6.626973 4.762684 7.472404 1.104188 5.702588 2.836439 2.182565 3.881829 3.491109 4.563086 3.079335 5.238690 2.965358 2.079388 4.369705 4.573917 6.088828 5.308746 7.230345 7.067909 5.011722 5.630407 7.904885 8.389791 0.000000 4.337275 8.595934 3.771427 4.777707 3.550621 6.041313 6.374837 2.168942 4.057743 5.567525 5.087501 7.443349 2.889244 7.830930 4.253921 8.434966 1.108321 6.732877 2.549277 2.160229 3.044387 2.785076 4.948122 3.867302 6.109760 4.141789 3.713861 5.823240 6.131033 6.073229 5.402717 7.760366 7.650791 4.407286 4.932345 8.881576 9.340331 1.769710 0.000000 8.360549 3.520443 9.533166 3.498312 4.439912 2.875394 2.231579 5.587748 4.104001 3.531479 4.661907 2.754856 6.276238 2.668510 5.756631 2.946536 6.803164 1.104573 5.402393 7.731914 7.534513 8.322760 3.000545 5.118428 3.884178 3.826422 5.146496 4.371247 3.787299 4.512685 5.295064 3.806552 2.248169 5.571618 6.651292 4.042802 2.998862 6.626686 7.504131 0.000000 8.958066 3.052361 9.638152 4.163042 4.503650 3.552899 2.190099 5.685631 3.563893 2.798740 5.611901 3.987498 6.723736 2.720302 6.590324 3.783221 6.571828 1.104741 5.523051 7.534988 7.915783 8.423817 3.790097 5.163663 4.332204 3.204572 4.386662 3.749555 2.536920 5.765719 6.152817 5.087683 3.837552 6.465178 7.597649 4.734753 3.971181 6.113641 7.308269 1.784789 0.000000 7.532210 4.247661 8.433880 2.894497 3.343516 2.939752 2.221662 4.256783 2.795727 2.814026 4.297992 3.629357 5.235874 3.449932 5.039385 4.135405 5.340965 1.103128 3.889987 6.454498 6.517032 7.183542 2.228522 4.249913 3.907787 2.205273 3.789667 3.864993 3.057332 4.499285 5.045809 4.615478 3.320642 4.782530 6.077030 5.116637 4.526148 5.075354 5.958699 1.781294 1.786479 0.000000 5.151371 7.014799 6.309465 2.768989 2.798753 4.154066 4.536034 2.237791 3.394033 4.596978 3.309886 5.117936 2.900971 6.008540 2.873423 6.314507 3.493948 4.257604 1.102449 4.797650 4.199454 5.093283 2.125818 3.824988 4.851228 2.908372 4.044640 5.342394 5.228335 3.803909 4.264199 5.588928 4.862284 2.272964 3.884129 7.078501 6.944718 3.799260 3.631943 4.663830 5.056150 3.303575 0.000000 5.749982 7.222869 6.106197 3.718193 2.957487 4.919706 4.896375 2.199027 2.949638 4.403769 4.564872 6.170578 3.488671 6.436098 4.132388 7.111856 2.651726 4.693257 1.105082 4.177210 4.517589 4.909468 3.327007 3.918547 5.444981 2.332606 3.154921 5.135465 4.794973 5.287922 5.301547 6.767870 6.078701 3.799927 5.141835 7.836709 7.812055 2.549377 2.687599 5.414285 5.201844 3.719530 1.783013 0.000000 4.612968 8.426988 5.386374 4.065787 3.555776 5.541353 5.968708 2.201494 4.220676 5.681143 4.292967 6.654997 2.715423 7.480579 3.290746 7.860075 2.797651 5.871533 1.105214 4.113187 3.616089 4.289103 3.745374 4.356765 6.006115 3.862567 4.459919 6.270936 6.282846 4.972951 5.046790 7.006877 6.525886 2.833168 4.080094 8.517713 8.584553 3.320164 2.403604 6.392577 6.580270 4.911385 1.783667 1.782515 0.000000 4.155799 7.244519 2.962048 4.399156 3.043174 5.069213 5.529725 2.907479 3.647348 4.564783 4.675013 6.511079 3.260153 6.621258 4.573455 7.202272 2.197375 6.558835 4.360877 1.109571 2.973588 2.145187 5.179187 2.373034 4.571844 4.481081 3.162149 4.203601 5.303749 5.775104 4.361780 6.670285 7.145857 5.326796 5.120976 7.289054 8.267381 2.544651 3.094092 7.366811 7.131584 6.245753 5.126028 4.610798 4.799135 0.000000 4.571459 8.770636 2.607319 5.724339 4.293735 6.613073 6.968888 3.564515 4.732700 5.895202 5.956387 8.084066 3.956095 8.181268 5.451048 8.842262 2.200962 7.788092 4.677803 1.103910 3.418745 2.147561 6.305406 3.936975 6.251526 5.306146 4.040750 5.683095 6.470073 7.056062 5.798092 8.278214 8.603373 6.034104 5.934141 9.006810 9.878776 2.532877 2.501727 8.646406 8.294506 7.295065 5.664066 4.790971 4.785409 1.777354 0.000000 C19H25FO2 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 0 279.20050319999984 AuxInfo=1/0/N:19,18,11,15,12,16,9,20,10,17,4,6,5,13,22,14,21,8,7,1,3,2/CRV:14.3,15.3,16.3,17.3,21.1,22.1/rA:47FO1O1CCCCCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s2s7;s11s13;s12s14;s8;s7;s8;s17;s1s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5787639 0.1649258 0.1534943 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= 16653 NPrTT= 83973 LenC2= 15005 LenP2D= 48411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.95D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -987.568112017099 -987.545270589542 0.022841427557 -987.895919743417 -0.350649153875 -987.899790679797 -0.003870936380 -988.017259402860 -0.117468723063 -988.029618325198 -0.012358922339 -988.032020896479 -0.002402571281 -988.032245151397 -0.000224254918 -988.032292854536 -0.000047703139 -988.032514591865 -0.000221737329 -988.032515151899 -0.000000560034 -988.032514131279 0.000001020620 -988.032515907729 -0.000001776450 -988.032516080212 -0.000000172484 -988.032516084015 -0.000000003802 -988.032516084227 -0.000000000212 -988.032516084378 -0.000000000151 -988.032516084435 -0.000000000057 -988.032516084 18 9.830263133327e+02 -6.179796790705e+03 2.270408141697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214212. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.56D+02 1.26D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.60D+02 2.87D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.31D-01 5.55D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.59D-04 8.77D-04. 73 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D-08 7.16D-06. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.61D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.17D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.276 -3.805 187.009 -14.369 3.791 169.276 403.329 5.670 321.534 -60.761 14.804 334.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6352S 2017-10-31T19:16:16.000+01:00 -24.26949 -18.76266 -18.75604 -9.99368 -9.99077 -9.98684 -9.94354 -9.94181 -9.92531 -9.92345 -9.91861 -9.91709 -9.91591 -9.91398 -9.91383 -9.91363 -9.91320 -9.91142 -9.90830 -9.90530 -9.90388 -9.90382 -1.09711 -0.95797 -0.94970 -0.81156 -0.79153 -0.74232 -0.73577 -0.71121 -0.69824 -0.67697 -0.66075 -0.63317 -0.61730 -0.60563 -0.59091 -0.56541 -0.55940 -0.53063 -0.51828 -0.50907 -0.47353 -0.46975 -0.45068 -0.44227 -0.43754 -0.43041 -0.42893 -0.41367 -0.40757 -0.40374 -0.39693 -0.38966 -0.38505 -0.38212 -0.37365 -0.36816 -0.36348 -0.36091 -0.35762 -0.35367 -0.34906 -0.34414 -0.34264 -0.33479 -0.33030 -0.32667 -0.32290 -0.31557 -0.30913 -0.30785 -0.30512 -0.30063 -0.29422 -0.29030 -0.28517 -0.27578 -0.26242 -0.22688 -0.20302 -0.19997 -0.09775 -0.07076 0.01094 0.03666 0.05342 0.05745 0.06529 0.06700 0.08106 0.08636 0.08950 0.09439 0.09935 0.10359 0.10787 0.10939 0.11537 0.11842 0.12308 0.12929 0.13334 0.13525 0.13898 0.14462 0.14565 0.14939 0.15513 0.15590 0.15984 0.16671 0.16915 0.17635 0.17988 0.18188 0.18723 0.19151 0.19686 0.20474 0.20788 0.20972 0.21648 0.21838 0.21985 0.22558 0.23317 0.23607 0.24660 0.24984 0.25277 0.26711 0.27338 0.27957 0.28235 0.29417 0.29621 0.30309 0.30394 0.30839 0.32850 0.33047 0.33584 0.33871 0.34414 0.35157 0.35534 0.35940 0.36666 0.37199 0.37613 0.38274 0.38538 0.40149 0.40396 0.41484 0.42084 0.42488 0.43158 0.43791 0.45240 0.45574 0.46385 0.47086 0.47795 0.48757 0.49027 0.49598 0.50141 0.51401 0.51673 0.52794 0.53317 0.54016 0.55109 0.55574 0.56450 0.57100 0.58260 0.59003 0.60173 0.60464 0.62123 0.63759 0.65132 0.68262 0.70066 0.71694 0.74472 0.77374 0.80086 0.80613 0.82578 0.82864 0.85190 0.85409 0.86784 0.87194 0.87800 0.88346 0.90932 0.92608 0.94067 0.94476 0.95009 0.95425 0.97135 0.97887 0.98468 1.00176 1.00654 1.01538 1.03108 1.03813 1.04529 1.07174 1.07650 1.08666 1.10532 1.11752 1.11933 1.12848 1.13328 1.15196 1.15498 1.16090 1.16640 1.18366 1.18506 1.20071 1.23274 1.24333 1.25562 1.26383 1.29383 1.30387 1.32698 1.34195 1.37425 1.42917 1.45043 1.45775 1.47561 1.60315 1.61482 1.70304 1.70397 1.95730 22.34495 22.44054 22.53259 22.55146 22.58138 22.58737 22.59086 22.60852 22.62319 22.63338 22.65397 22.66290 22.67534 22.67857 22.69211 22.72326 22.73949 22.74668 22.75573 41.54619 41.55555 53.00434 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 F O O 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 -0.184597 -0.176524 -0.196575 -0.112682 -0.110439 -0.156118 0.312448 0.276686 -0.523823 -0.524249 -0.486859 -0.538438 0.342790 0.042569 -0.613784 -0.510777 -0.522894 -0.794854 -0.810336 -0.535655 -0.035742 0.090134 0.222444 0.219823 0.222814 0.223979 0.212741 0.217537 0.228522 0.227924 0.226369 0.235964 0.217485 0.230496 0.259848 0.250719 0.249039 0.219575 0.224633 0.230168 0.244071 0.230426 0.223998 0.228314 0.234935 0.238609 0.249284 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 F O O C C C C C C C C C C C C C C C C C C C -0.184597 -0.176524 -0.196575 0.109762 0.109384 0.066696 0.312448 0.276686 -0.087102 -0.078191 -0.032566 -0.084989 0.342790 0.042569 -0.123439 -0.011019 -0.078687 -0.090189 -0.123089 -0.047762 -0.035742 0.090134 0.00000 -1.26691629e+00 6.01204422e-02 1.65246561e+00 2.46276417e+02 -3.80487265e+00 1.87008855e+02 -1.43692109e+01 3.79084978e+00 1.69276013e+02 -9.8972 -6.5805 -0.0003 0.0002 0.0009 8.4933 34.6227 50.4440 66.5157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5805 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