Gaussian 09 GINC-KIMIK2072 CBGUSER 000029608 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29268.inp" -scrdir="/scratch/" chk=000029608.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029608 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 13 17 18 6 7 11 13 14 41 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 16 19 42 20 43 19 20 21 44 45 46 47 22 23 24 48 25 49 26 50 26 51 52 1.4216 1.3743 1.2249 1.3608 1.4269 1.4697 1.4697 1.4626 1.3814 1.4135 1.0171 1.5294 1.0948 1.0982 1.5295 1.0981 1.0968 1.5245 1.0959 1.0975 1.5244 1.0975 1.0959 1.0969 1.0954 1.5203 1.0988 1.0981 1.0949 1.097 1.395 1.395 1.3949 1.0813 1.3946 1.087 1.395 1.3948 1.5005 1.0981 1.0982 1.0846 1.0866 1.395 1.3949 1.3949 1.0868 1.3948 1.0868 1.3947 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 6 6 7 13 13 14 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 39 1 1 2 5 5 15 14 14 19 14 14 20 3 3 19 3 3 3 21 21 44 15 15 17 16 16 17 18 18 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 18 7 11 11 14 41 41 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 2 5 5 15 16 16 19 42 42 20 43 43 19 20 20 21 44 45 44 45 45 17 46 46 17 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 116.4439 117.0821 111.1876 110.4717 110.4794 128.0057 116.2386 115.7557 111.148 111.1041 110.8383 107.1008 109.3421 107.1524 111.1521 110.7895 109.9211 109.6816 107.8516 107.325 111.3371 109.7541 109.573 109.6558 109.4651 106.9536 111.325 109.5611 109.7483 109.4564 109.7007 106.9476 110.454 109.5015 110.0937 109.501 110.1014 107.125 110.6795 110.4738 112.3395 106.8151 110.9767 105.2843 108.7488 108.2609 109.2606 111.4816 110.1259 108.9184 123.148 109.1069 127.7451 120.0109 119.9905 119.9986 119.9924 124.0806 115.9269 120.0025 120.7369 119.2605 120.001 119.9983 120.0008 109.0494 110.9031 110.7595 108.2149 108.6249 109.2223 119.9983 116.0 124.0014 120.0073 119.6771 120.3156 119.9916 120.0105 119.9979 120.0011 120.7085 119.2902 119.9948 120.7188 119.2863 119.9963 120.0086 119.9951 120.0044 120.0072 119.9884 120.0056 120.0 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 18 18 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 41 41 13 13 41 41 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 5 5 16 16 5 5 15 15 14 14 42 42 14 14 43 43 3 3 20 20 3 3 19 19 3 3 44 44 45 45 18 18 23 23 18 18 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 13 13 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 39 40 2 5 19 20 21 44 45 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 2 1 2 15 16 15 16 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 39 40 1 39 40 1 39 40 19 42 19 42 20 43 20 43 17 46 17 46 17 47 17 47 15 46 15 46 16 47 16 47 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -179.9961 58.7233 -59.7633 -0.0096 179.9652 -0.0197 -179.9981 -178.7045 -59.6353 61.809 58.9503 178.1105 -62.8674 -178.0086 -58.8484 60.1736 -58.9621 63.2576 -178.2922 178.0012 -59.7791 58.6711 78.3167 -163.585 -46.3499 -158.2311 -40.1329 77.1023 -179.9991 -0.0258 0.011 179.9843 0.0427 179.9947 -179.9673 -0.0153 -55.7992 -177.3992 65.4382 -177.3285 61.0716 -56.0911 66.8858 -54.7141 -171.8768 55.8174 -65.3931 177.462 -67.0424 171.7471 54.6022 176.3767 55.1661 -61.9788 52.3206 -68.347 174.1253 173.9777 53.3101 -64.2176 -68.9798 170.3526 52.8249 -52.3228 68.3451 -174.1229 68.9489 -170.3833 -52.8512 -173.995 -53.3272 64.2049 179.2622 -61.4508 59.5666 58.955 178.2419 -60.7406 -55.2998 63.9872 -174.9953 179.9538 0.0045 0.0018 -179.9475 -179.9509 0.0389 0.0011 179.9909 -0.009 -179.836 179.9443 0.1173 0.0032 179.9868 -179.9868 -0.0031 -179.9652 -0.1528 0.0133 179.8257 179.9681 -0.0154 -0.0104 -179.9939 -89.9809 90.0022 149.2888 -30.7281 30.8212 -149.1957 179.992 0.1342 0.0089 -179.8489 -179.9842 -0.1473 -0.0011 179.8358 -0.0123 -179.9623 179.8475 -0.1025 -0.0032 179.9582 -179.8425 0.1189 0.0079 -179.9746 179.958 -0.0245 -0.0002 179.9823 -179.9616 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 14100 LenP2D= 43458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00181 0.00317 0.00634 0.00650 0.00685 0.01019 0.01384 0.01462 0.01624 0.01717 0.01763 0.01962 0.02027 0.02077 0.02115 0.02147 0.02151 0.02154 0.02156 0.02157 0.02157 0.02159 0.02159 0.02163 0.02168 0.02171 0.02187 0.02259 0.02320 0.02469 0.02490 0.02862 0.03164 0.04108 0.04396 0.04565 0.04946 0.04978 0.05089 0.05318 0.05651 0.05664 0.05942 0.06089 0.06145 0.06735 0.06898 0.07253 0.07473 0.07950 0.08002 0.08045 0.08576 0.08980 0.09041 0.09165 0.09328 0.11080 0.11465 0.11987 0.12419 0.12633 0.13665 0.14395 0.14937 0.15230 0.15451 0.15898 0.15930 0.15998 0.16003 0.16005 0.16009 0.16015 0.16097 0.16153 0.18949 0.21118 0.21337 0.21944 0.21989 0.22035 0.22268 0.22897 0.23082 0.23232 0.23317 0.23627 0.24629 0.25130 0.25193 0.25869 0.27872 0.28144 0.29071 0.29250 0.29584 0.29789 0.30895 0.32708 0.33534 0.33862 0.33869 0.33912 0.33948 0.33964 0.33993 0.34013 0.34036 0.34072 0.34117 0.34150 0.34180 0.34272 0.34276 0.34328 0.34641 0.34775 0.35149 0.35196 0.35213 0.35258 0.35271 0.35278 0.35282 0.35584 0.36111 0.36546 0.37270 0.38006 0.39835 0.42466 0.42477 0.42727 0.43150 0.43741 0.44843 0.45836 0.45972 0.46477 0.46554 0.46882 0.47079 0.49263 0.50131 0.51033 0.56020 0.61153 0.90653 RFO step: Lambda=-1.62124746D-08. 1 2 3 0.00130431 0.00000124 0.00000000 0.00000066 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.81095 2.66420 2.37523 2.65802 2.77579 2.80865 2.80797 2.79967 2.61443 2.69069 1.93134 2.91386 2.08886 2.12256 2.91579 2.12222 2.09001 2.92067 2.09194 2.09190 2.92021 2.09223 2.09205 2.09760 2.09063 2.89914 2.08860 2.11070 2.08704 2.08518 2.67649 2.68767 2.66929 2.06359 2.65268 2.07353 2.67515 2.67679 2.86772 2.10159 2.09741 2.06695 2.06733 2.67808 2.67536 2.66941 2.07431 2.67077 2.06689 2.67253 2.07074 2.67203 2.07106 2.07067 2.01200 2.04713 1.94683 1.96776 1.97742 2.22874 2.00595 2.04850 1.93949 1.90094 1.93116 1.91796 1.90369 1.86930 1.93516 1.94227 1.89014 1.90055 1.92085 1.87393 1.93046 1.90866 1.89841 1.93249 1.91262 1.88020 1.93330 1.89572 1.90882 1.91100 1.93310 1.88077 1.92050 1.90861 1.92940 1.90894 1.92852 1.86699 1.92150 1.90244 1.96696 1.89506 1.90890 1.86699 1.85274 1.90154 1.91205 1.96398 1.94059 1.89210 2.16865 1.88139 2.23315 2.15071 2.05132 2.08115 2.09528 2.08594 2.10196 2.10606 2.09441 2.08271 2.18219 2.01346 2.08753 1.90000 1.90101 1.91940 1.92841 1.92967 1.88520 2.10138 2.06616 2.11565 2.09498 2.11350 2.07470 2.08158 2.11986 2.08122 2.10356 2.09255 2.08706 2.09815 2.07772 2.10720 2.09567 2.09128 2.09620 2.10121 2.08855 2.09342 2.08649 2.09749 2.09919 3.08689 0.96784 -1.09938 -0.01397 3.12863 -0.02156 3.12453 -3.09691 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-0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00046 -0.00041 -0.00045 -0.00040 -0.00034 -0.00038 -0.00044 -0.00038 -0.00043 -0.00008 -0.00010 -0.00006 -0.00007 0.00013 0.00006 0.00010 0.00003 -0.00002 -0.00005 0.00000 -0.00003 -0.00006 -0.00002 0.00001 0.00005 0.00008 0.00010 0.00006 0.00009 -0.00003 -0.00007 -0.00002 -0.00006 0.00285 0.00314 0.00293 0.00322 0.00280 0.00309 0.00039 0.00044 0.00011 0.00016 -0.00035 -0.00047 -0.00006 -0.00018 -0.00005 0.00002 -0.00010 -0.00003 -0.00005 -0.00003 0.00007 0.00009 -0.00006 -0.00007 -0.00013 -0.00014 0.00011 0.00012 0.00009 0.00010 2.81090 2.66422 2.37522 2.65800 2.77596 2.80871 2.80802 2.79972 2.61445 2.69069 1.93134 2.91385 2.08886 2.12257 2.91578 2.12222 2.09002 2.92067 2.09195 2.09190 2.92021 2.09224 2.09205 2.09761 2.09063 2.89916 2.08860 2.11070 2.08703 2.08520 2.67648 2.68768 2.66930 2.06359 2.65268 2.07353 2.67515 2.67681 2.86766 2.10158 2.09740 2.06696 2.06733 2.67805 2.67540 2.66948 2.07430 2.67070 2.06692 2.67247 2.07075 2.67209 2.07107 2.07067 2.01200 2.04708 1.94680 1.96775 1.97729 2.22871 2.00594 2.04853 1.93950 1.90091 1.93116 1.91797 1.90370 1.86932 1.93517 1.94226 1.89010 1.90057 1.92084 1.87395 1.93047 1.90863 1.89842 1.93250 1.91261 1.88020 1.93331 1.89571 1.90881 1.91099 1.93313 1.88076 1.92046 1.90863 1.92940 1.90896 1.92851 1.86699 1.92154 1.90239 1.96696 1.89503 1.90891 1.86703 1.85276 1.90157 1.91207 1.96402 1.94051 1.89209 2.16864 1.88140 2.23315 2.15072 2.05134 2.08112 2.09530 2.08596 2.10192 2.10606 2.09444 2.08269 2.18222 2.01348 2.08748 1.89998 1.90098 1.91931 1.92837 1.92979 1.88526 2.10140 2.06610 2.11568 2.09501 2.11346 2.07471 2.08155 2.11988 2.08123 2.10356 2.09262 2.08700 2.09814 2.07761 2.10733 2.09566 2.09123 2.09626 2.10123 2.08860 2.09336 2.08649 2.09755 2.09913 3.08643 0.96731 -1.09992 -0.01385 3.12874 -0.02168 3.12442 -3.09682 -0.99309 1.06973 1.02701 -3.14091 -1.09059 -3.00842 -0.89316 1.15716 -1.02558 1.09268 -3.13468 3.01493 -1.15000 0.90583 1.45932 -2.74699 -0.67706 -2.59203 -0.51516 1.55478 -3.14121 0.00143 0.00099 -3.13956 0.01345 -3.13128 -3.12876 0.00970 -0.98503 -3.11775 1.11635 -3.09026 1.06020 -0.98888 1.14858 -0.98414 -3.03323 0.98678 -1.11262 3.12226 -1.15582 3.02797 0.97966 3.07760 0.97820 -1.07011 0.94459 -1.15256 3.07952 3.06326 0.96611 -1.08500 -1.14830 3.03773 0.98663 -0.94724 1.14970 -3.08270 1.14302 -3.04322 -0.99244 -3.06847 -0.97153 1.07925 -3.08135 -1.00278 1.12358 1.12047 -3.08415 -0.95779 -0.91109 1.16748 -2.98934 3.13854 -0.00247 0.00014 -3.14088 -3.13928 0.00165 -0.00069 3.14023 0.00133 -3.13729 -3.14085 0.00372 -0.00022 3.13929 -3.14114 -0.00163 -3.13914 -0.00061 -0.00224 3.13630 3.13902 -0.00053 0.00168 -3.13788 -2.74204 0.43454 1.45437 -1.65223 -0.63182 2.54476 -3.09621 0.04848 0.01117 -3.12732 3.10189 -0.05550 -0.00472 3.12108 -0.00865 -3.14125 3.12985 -0.00275 -0.00427 3.13681 -3.12979 0.01129 -0.00041 -3.13620 3.13216 -0.00363 0.00685 -3.14055 -3.13423 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.006808 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.183906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 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 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 13 17 18 6 7 11 13 14 41 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 16 19 42 20 43 19 20 21 44 45 46 47 22 23 24 48 25 49 26 50 26 51 52 1.4875 1.4098 1.2569 1.4066 1.4689 1.4863 1.4859 1.4815 1.3835 1.4239 1.022 1.5419 1.1054 1.1232 1.543 1.123 1.106 1.5456 1.107 1.107 1.5453 1.1072 1.1071 1.11 1.1063 1.5342 1.1052 1.1169 1.1044 1.1034 1.4163 1.4223 1.4125 1.092 1.4037 1.0973 1.4156 1.4165 1.5175 1.1121 1.1099 1.0938 1.094 1.4172 1.4157 1.4126 1.0977 1.4133 1.0938 1.4142 1.0958 1.414 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 6 6 7 13 13 14 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 39 1 1 2 5 5 15 14 14 19 14 14 20 3 3 19 3 3 3 21 21 44 15 15 17 16 16 17 18 18 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 18 7 11 11 14 41 41 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 2 5 5 15 16 16 19 42 42 20 43 43 19 20 20 21 44 45 44 45 45 17 46 46 17 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 115.2791 117.2917 111.5454 112.7443 113.2976 127.6975 114.9323 117.3702 111.1248 108.9158 110.6473 109.8912 109.0736 107.1031 110.8763 111.2841 108.2968 108.8936 110.0568 107.368 110.6075 109.3583 108.7707 110.7234 109.5849 107.7275 110.7696 108.6167 109.3674 109.4923 110.7587 107.76 110.0363 109.3554 110.5467 109.374 110.4958 106.9707 110.0939 109.002 112.6988 108.5792 109.3717 106.9706 106.1545 108.9505 109.5525 112.5278 111.1876 108.4095 124.2543 107.7954 127.9502 123.2266 117.5322 119.2409 120.0509 119.5157 120.4334 120.6681 120.0011 119.3307 125.0304 115.3627 119.6064 108.8619 108.9198 109.9736 110.4899 110.5619 108.0139 120.4 118.382 121.2178 120.0335 121.0948 118.8716 119.266 121.4593 119.2453 120.5252 119.8945 119.58 120.2153 119.0446 120.7339 120.0732 119.8213 120.1036 120.3905 119.6654 119.9441 119.5471 120.1772 120.2749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 18 18 17 17 17 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 41 41 13 13 41 41 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 5 5 16 16 5 5 15 15 14 14 42 42 14 14 43 43 3 3 20 20 3 3 19 19 3 3 44 44 45 45 18 18 23 23 18 18 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 13 13 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 39 40 2 5 19 20 21 44 45 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 2 1 2 15 16 15 16 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 39 40 1 39 40 1 39 40 19 42 19 42 20 43 20 43 17 46 17 46 17 47 17 47 15 46 15 46 16 47 16 47 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 176.866 55.4532 -62.9896 -0.8005 179.2576 -1.235 179.0223 -177.44 -56.9005 61.2902 58.8443 -179.9595 -62.4853 -172.3568 -51.1606 66.3136 -58.7631 62.6032 -179.6069 172.7319 -65.9017 51.8881 83.6316 -157.3692 -38.7711 -148.4836 -29.4844 89.1137 -180.0024 0.0585 0.0491 -179.89 0.7884 -179.3897 -179.2641 0.5577 -56.4356 -178.6312 63.9642 -177.058 60.7464 -56.6582 65.8112 -56.3844 -173.789 56.5375 -63.7496 178.8896 -66.2246 173.4883 56.1275 176.3347 56.0475 -61.3132 54.1188 -66.0378 176.4427 175.5111 55.3545 -62.165 -65.7935 174.0498 56.5304 -54.2719 65.8735 -176.6258 65.492 -174.3626 -56.8619 -175.809 -55.6636 61.837 -176.5217 -57.432 64.4022 64.2209 -176.6893 -54.8552 -52.1763 66.9134 -171.2524 179.8299 -0.1357 0.0109 -179.9547 -179.8745 0.0911 -0.0452 179.9203 0.0776 -179.7504 -179.9572 0.2149 -0.0089 179.8694 -179.9748 -0.0964 -179.8641 -0.0411 -0.1316 179.6914 179.8546 -0.0264 0.097 -179.784 -157.2706 24.7175 83.1619 -94.85 -36.3611 145.627 -177.4224 2.7525 0.634 -179.191 177.7452 -3.1529 -0.2671 178.8348 -0.4927 -179.9813 179.3329 -0.1556 -0.2414 179.7281 -179.328 0.6416 -0.0201 -179.6875 179.467 -0.2004 0.3858 -179.9472 -179.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0173405 0.0397224 0.0390839 -10.04486 -9.95382 -9.95048 -9.94487 -9.94160 -9.91535 -9.91112 -9.91069 -9.90979 -9.90695 -9.90423 -9.90381 -9.90367 -9.90341 -9.90332 -9.90064 -9.89474 -9.89148 -9.88358 -9.88335 -9.88324 -1.03134 -0.98949 -0.94428 -0.87341 -0.85326 -0.79172 -0.77866 -0.73073 -0.71745 -0.69459 -0.68532 -0.68258 -0.68230 -0.66616 -0.63026 -0.60113 -0.57689 -0.56504 -0.55954 -0.55323 -0.53827 -0.52898 -0.52047 -0.50507 -0.49396 -0.48951 -0.47433 -0.46439 -0.44773 -0.43750 -0.43644 -0.42380 -0.41327 -0.40929 -0.40595 -0.40025 -0.39676 -0.39137 -0.38891 -0.38226 -0.37759 -0.37607 -0.37128 -0.36721 -0.35789 -0.35181 -0.34720 -0.34415 -0.33325 -0.32976 -0.32446 -0.31393 -0.30611 -0.30539 -0.30338 -0.29977 -0.29571 -0.27831 -0.27300 -0.27031 -0.26767 -0.24930 -0.24266 -0.23034 -0.22942 -0.22836 -0.22746 -0.17413 -0.16764 -0.04110 -0.03694 -0.03527 -0.02520 0.02229 0.06065 0.06915 0.07608 0.08995 0.09164 0.09348 0.09587 0.10572 0.10738 0.11092 0.11459 0.12195 0.12315 0.12820 0.13344 0.13864 0.14164 0.14413 0.15014 0.15342 0.15380 0.15549 0.16400 0.16754 0.16808 0.17182 0.17471 0.17820 0.18627 0.18869 0.19637 0.19988 0.20540 0.20766 0.21260 0.21478 0.21742 0.22083 0.22275 0.22729 0.23569 0.23785 0.24450 0.24852 0.25220 0.25665 0.25874 0.26849 0.27133 0.27420 0.27838 0.28084 0.28907 0.29088 0.29496 0.30113 0.30594 0.30700 0.30877 0.31641 0.32153 0.32521 0.32903 0.33271 0.33669 0.34056 0.34877 0.36122 0.36194 0.36207 0.36698 0.37014 0.37199 0.37454 0.37604 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.9900 -1.0752 0.8942 1.7135 -120.1280 -150.1979 -151.2212 -10.4390 6.3573 1.7930 20.3877 -9.6822 -10.7055 -10.4390 6.3573 1.7930 -92.1360 -35.1608 -6.0301 -5.8876 21.9444 11.5419 -58.9731 0.1170 11.9911 -6.7561 -30062.7387 -1079.3023 -564.1291 -228.5786 120.8564 44.2099 -33.0685 -3.2436 11.1154 -5986.3936 -5484.5270 -282.9383 214.2329 -43.5935 -32.2738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1071916 0.0378989 0.0371979 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= 274 274 274 274 274 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 13891 LenP2D= 42794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.99726176310 -1149.02954885504 -0.032287091940 -1149.33251753029 -0.302968675251 -1149.28772547157 0.044792058719 -1149.46645412000 -0.178728648431 -1149.48061419278 -0.014160072780 -1149.48136408811 -0.000749895333 -1149.48150464616 -0.000140558046 -1149.48151469286 -0.000010046703 -1149.48162018239 -0.000105489532 -1149.48162746039 -0.000007277993 -1149.48162447117 0.000002989221 -1149.48162886893 -0.000004397767 -1149.48162898980 -0.000000120863 -1149.48162899301 -0.000000003209 -1149.48162899310 -0.000000000099 -1149.48162899319 -0.000000000087 -1149.48162899 17 1.145444937772e+03 -6.766680963362e+03 2.428022981874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 3.89513709e-01 -4.23034059e-01 3.51803874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004601272 -0.037176455 0.011543092 -0.008186600 0.046441088 -0.014023391 -0.025802416 -0.026893783 0.008948848 -0.004797364 -0.000227723 -0.004124851 0.003610703 -0.011760232 0.003615351 0.004754570 0.013704248 -0.004916962 0.006315041 0.005116362 -0.010996316 0.001289087 0.003363391 0.001183559 0.002727292 -0.001665512 -0.001487580 0.003025987 0.001705402 0.000194570 -0.009688539 -0.006174318 -0.009623395 0.016433689 0.017581879 -0.004151960 -0.010155772 -0.029276927 0.009112123 0.020954680 0.013105520 -0.004448837 -0.010742253 0.014385537 -0.004231112 -0.002749395 -0.009373480 0.002962082 0.007862888 0.011199406 -0.003728346 -0.017153209 0.016532610 -0.004335190 0.015204627 0.006706038 -0.002523206 -0.003517073 -0.013418830 0.004222343 0.014921196 -0.001743908 -0.000641938 -0.000836842 -0.002610938 -0.009363181 -0.000056473 0.003253126 0.009199966 -0.005726486 -0.003651883 -0.009753499 -0.005133291 0.002769515 0.010429842 -0.012803315 -0.000325672 0.000736995 -0.008032889 0.000251488 -0.000227754 0.002994797 -0.008095673 0.012684285 0.004482833 -0.008693507 0.011673437 -0.005341693 -0.003759666 -0.003430263 -0.000268590 0.004439844 0.006340024 -0.002984117 0.002701873 -0.005013579 -0.003017619 0.002530955 -0.005221756 0.004929772 -0.005774373 -0.001870005 0.002804904 -0.003965327 0.006774907 0.006132106 0.003948326 -0.001114974 0.003073039 -0.003099504 -0.005039480 -0.001210037 -0.002723645 0.013322530 0.000868573 0.008122690 0.001366208 0.002427355 0.004387047 -0.004118154 0.005351364 -0.002581752 0.000718009 0.011097222 -0.000089754 -0.000166255 0.002955958 -0.005631132 0.001684914 0.006564116 0.004745849 0.003637703 0.005937391 0.001835055 -0.006127847 -0.005294597 0.002473820 -0.000684498 -0.004985080 -0.002567054 0.000875224 0.004763622 -0.001436054 -0.004633474 0.005152976 0.001446226 0.004320773 -0.003603299 -0.001747179 -0.005375781 -0.003148432 0.001729930 0.005564104 -0.006799133 -0.000012944 0.000262693 0.046441088 0.009158768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.50442543528 -1149.50444814675 -0.000022711472 -1149.50444817142 -0.000000024668 -1149.50444822580 -0.000000054385 -1149.50444824628 -0.000000020474 -1149.50444824776 -0.000000001482 -1149.50444824787 -0.000000000114 -1149.50444824785 0.000000000024 -1149.50444825 8 1.143741544390e+03 -6.697249935656e+03 2.394390844812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798859 -18.791741 -18.749090 -14.045501 -13.989038 -10.047430 -9.962627 -9.961009 -9.954050 -9.948127 -9.922977 -9.919047 -9.917029 -9.916357 -9.914061 -9.908399 -9.908013 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13222 0.85947 0.93946 0.86652 0.98543 1.20650 1.28680 0.14631 0.39592 0.46136 1.13244 0.85926 0.97003 0.84100 1.29640 1.05248 1.06618 0.42584 0.22732 0.38388 1.13222 0.85943 0.94034 0.88235 1.06093 1.11992 1.29377 0.24147 0.25904 0.43540 1.15937 0.83086 0.83155 0.75760 0.91428 0.99820 1.11361 0.06220 0.13518 0.25051 1.15905 0.83120 0.81898 0.72957 0.97167 1.00330 1.17480 0.13059 0.19176 0.45316 1.17428 0.81418 0.73264 0.61340 0.92514 0.88383 0.84744 0.13526 0.12216 0.12535 1.17430 0.81419 0.73361 0.61006 0.83678 0.87659 0.93783 0.06356 0.13431 0.20191 1.17424 0.81422 0.72440 0.61080 0.86532 0.89139 0.92552 0.05760 0.15408 0.19457 1.17424 0.81421 0.72470 0.60874 0.89008 0.89218 0.89951 0.11540 0.12519 0.15983 1.17425 0.81426 0.72542 0.59490 0.89146 0.89287 0.89575 0.14766 0.13289 0.14043 1.17426 0.81412 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85936 0.94593 0.89605 0.96546 1.20500 1.25377 0.17985 0.42267 0.45691 1.13252 0.85920 0.97322 0.85620 1.28925 1.03798 1.05775 0.43776 0.27526 0.35545 1.13232 0.85936 0.94239 0.91332 1.01419 1.16073 1.25712 0.24253 0.33863 0.42485 1.15938 0.83091 0.82782 0.75754 0.90031 0.95474 1.15770 0.06742 0.10266 0.32348 1.15907 0.83120 0.81950 0.73736 0.96577 1.04371 1.12945 0.12880 0.25763 0.38917 1.17435 0.81421 0.73196 0.62842 0.91657 0.84848 0.85957 0.13241 0.10641 0.15224 1.17436 0.81422 0.73272 0.62571 0.83303 0.86404 0.92371 0.07351 0.13494 0.19567 1.17429 0.81424 0.72410 0.62325 0.85832 0.88473 0.91687 0.05783 0.14925 0.18873 1.17429 0.81423 0.72427 0.62140 0.88339 0.88062 0.89492 0.10987 0.11591 0.16685 1.17430 0.81429 0.72423 0.61327 0.88316 0.87379 0.89666 0.15242 0.10722 0.15936 1.17432 0.81417 0.73304 0.63112 0.81302 0.89623 0.92952 0.02792 0.13500 0.20204 1.17446 0.81409 0.75213 0.60988 0.72909 0.89991 0.94241 0.01763 0.13658 0.18818 1.17449 0.81432 0.79923 0.14128 0.82084 0.84083 0.81181 0.09635 0.10621 0.13555 1.17436 0.81413 0.76217 0.30952 0.80137 0.91433 0.86443 -0.09721 -0.09887 0.07391 1.17434 0.81403 0.74706 0.57931 0.92600 0.88293 0.81789 0.07014 0.15470 0.20264 1.17434 0.81412 0.74715 0.54773 0.91889 0.87940 0.82868 0.13256 0.16784 0.22294 1.17444 0.81405 0.77417 0.29906 0.75839 0.91789 0.86226 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0.19497 0.51533 0.26026 0.51055 0.26609 0.51301 0.26533 0.51660 0.23451 0.51196 0.23773 0.51611 0.25616 0.51290 0.22274 0.51619 0.25742 0.51606 0.25813 0.51591 0.25570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317351 -0.274587 -0.285436 -0.081956 -0.461661 -0.364619 -0.371910 -0.391607 -0.385755 -0.398693 -0.356373 -0.264361 0.259079 0.481854 -0.369029 -0.433645 0.365552 -0.404200 -0.328492 -0.364536 0.411298 -0.407896 -0.393532 -0.225128 -0.218058 -0.240606 0.208789 0.174980 0.168382 0.213009 0.192931 0.207577 0.205401 0.192774 0.188974 0.215498 0.217843 0.199061 0.230185 0.239285 0.326865 0.298783 0.224412 0.223363 0.221661 0.248892 0.250318 0.227728 0.264361 0.226384 0.225807 0.228388 0.00000 5.43840649e-01 -3.70200220e-01 4.55650883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3823 -0.9410 1.1581 2.0341 -123.0579 -150.7312 -152.5493 -9.6012 7.8922 -6.6774 19.0549 -8.6184 -10.4365 -9.6012 7.8922 -6.6774 -43.5458 -29.0027 -5.1983 -12.2192 23.6130 5.8742 -47.7995 -8.3970 6.5065 51.1851 -32015.6101 -991.4761 -608.5767 -275.1221 76.1811 -20.7193 109.4353 -57.0698 114.9014 -6148.0276 -5922.6074 -244.6685 -214.0841 -6.2088 -31.9590 0 -1149.5044482 7.692E-9 1.075E-5 14.1668544,-6.4075606,-7.7592938,-7.138253,5.8676258,-4.9645058 C01 [X(C21H26N2O3)] 0.5438406 -0.3702002 0.4556509 @ 0.000001143 -0.000007353 -0.000012120 -0.000000873 0.000001820 0.000003702 0.000034907 -0.000033360 -0.000011153 0.000003872 0.000000569 -0.000001876 -0.000021874 -0.000011469 0.000018773 0.000004029 0.000005782 0.000000977 -0.000000831 -0.000001181 -0.000001984 -0.000001430 -0.000003361 0.000002369 -0.000000146 0.000003841 0.000002123 0.000001363 -0.000002543 0.000004172 -0.000001573 -0.000015003 -0.000000858 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0.000000020 0.000001159 -0.000000147 0.000002906 0.000004810 0.000004947 -0.000003046 0.000002885 0.000000071 -0.000004643 -0.000002199 0.000006075 0.000002868 -0.000003669 -0.000006584 -0.000003907 -0.000005708 0.000002306 0.000004591 0.000009065 -0.000001687 0.000001117 0.000002238 0.000008864 0.000001389 0.000002671 -0.000006719 -0.000001819 -0.000005198 0.000002314 -0.000001761 0.000013917 -0.000006677 -0.000009863 0.000000613 0.000007976 -0.000003315 -0.000005080 -0.000006946 -0.000002344 0.000000706 0.000000487 0.000006463 328.2362999999998 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000029608 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14403.inp" -scrdir="/scratch/" chk=000029608-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029608 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000437 0.000078 0.102764 0.024039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.6130711771 312 728 312 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 52 52 52 1.00e+00 60 F C21H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,10,24,25,8,9,22,23,15,16,19,20,6,7,11,12,18,21,14,17,13,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1ONNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s2s5;s5;s14;s14;s3;s3;s15s17;s16s17;s18;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1071916 0.0378989 0.0371979 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= 21736 NPrTT= 110370 LenC2= 13891 LenP2D= 42794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.04735541149 -1149.02248831470 0.024867096785 -1149.33145563061 -0.308967315910 -1149.30398748391 0.027468146706 -1149.47177008942 -0.167782605513 -1149.50286158637 -0.031091496954 -1149.50400478610 -0.001143199731 -1149.50426770302 -0.000262916919 -1149.50428193776 -0.000014234736 -1149.50438405383 -0.000102116072 -1149.50438829170 -0.000004237869 -1149.50438658212 0.000001709579 -1149.50439029450 -0.000003712382 -1149.50439041438 -0.000000119875 -1149.50439041970 -0.000000005319 -1149.50439042013 -0.000000000432 -1149.50439042014 -0.000000000012 -1149.50439042017 -0.000000000032 -1149.50439042 18 1.143741997025e+03 -6.697250643427e+03 2.394391184805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 520000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.09D+02 1.27D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.74D+02 2.94D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 6.82D-01 1.07D-01. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 3.30D-04 1.53D-03. 92 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 6.08D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 5.75D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.36D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.331 -0.499 223.468 4.852 17.933 150.798 588.356 4.013 462.210 8.955 59.408 250.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6150.600S Wed May 3 05:25:20 2017 -18.79885 -18.79173 -18.74908 -14.04550 -13.98903 -10.04742 -9.96263 -9.96100 -9.95405 -9.94812 -9.92297 -9.91903 -9.91702 -9.91635 -9.91406 -9.90840 -9.90801 -9.90787 -9.90755 -9.90594 -9.90563 -9.90379 -9.90213 -9.89037 -9.88950 -9.88942 -1.00733 -0.96872 -0.92666 -0.87161 -0.84132 -0.78147 -0.77235 -0.72449 -0.71026 -0.68836 -0.68281 -0.67787 -0.67409 -0.66285 -0.62548 -0.59660 -0.57512 -0.56177 -0.55866 -0.54634 -0.53379 -0.52538 -0.52004 -0.50095 -0.48967 -0.48090 -0.46583 -0.46296 -0.43801 -0.43176 -0.42569 -0.42004 -0.40925 -0.40796 -0.39984 -0.39727 -0.39644 -0.39153 -0.38655 -0.38063 -0.37672 -0.37197 -0.36819 -0.36513 -0.35737 -0.35420 -0.34661 -0.34419 -0.33515 -0.32260 -0.32087 -0.31248 -0.30623 -0.30515 -0.30235 -0.30065 -0.29625 -0.28206 -0.28047 -0.27194 -0.27020 -0.24947 -0.24528 -0.23056 -0.22818 -0.22566 -0.21968 -0.17850 -0.16496 -0.04335 -0.03885 -0.03651 -0.03550 0.01118 0.04387 0.05090 0.06638 0.08381 0.08693 0.09385 0.09474 0.09729 0.10058 0.10220 0.10369 0.10807 0.10823 0.12424 0.13135 0.13195 0.13602 0.13670 0.14025 0.14324 0.14478 0.15136 0.15680 0.16195 0.16263 0.16589 0.16603 0.16970 0.17302 0.18407 0.18664 0.18974 0.19306 0.19984 0.20282 0.20375 0.21006 0.21471 0.21641 0.22111 0.22386 0.22829 0.23827 0.24028 0.24231 0.24571 0.25176 0.25650 0.25975 0.26570 0.26902 0.27702 0.27878 0.28745 0.29428 0.29689 0.29909 0.30173 0.30246 0.31450 0.31855 0.32509 0.32980 0.33353 0.33849 0.34182 0.34424 0.34651 0.35159 0.35567 0.35958 0.36119 0.36653 0.37007 0.37332 0.37678 0.37818 0.38087 0.38603 0.39540 0.39881 0.40496 0.40673 0.41067 0.41997 0.42277 0.42706 0.42833 0.43223 0.43255 0.43673 0.44542 0.44855 0.46433 0.46748 0.47257 0.47647 0.48145 0.48411 0.49136 0.49364 0.50219 0.51024 0.51724 0.52675 0.53971 0.55674 0.56359 0.58599 0.59326 0.60846 0.61740 0.62126 0.62575 0.63409 0.65086 0.65706 0.66509 0.67989 0.71348 0.72361 0.73102 0.74286 0.74794 0.79101 0.80483 0.81726 0.82569 0.83089 0.84206 0.84916 0.86205 0.87679 0.88680 0.89763 0.90684 0.91033 0.91536 0.91899 0.93532 0.93827 0.94210 0.95339 0.96158 0.96981 0.98258 0.98975 0.99575 1.00353 1.01560 1.03102 1.04489 1.05025 1.07153 1.07708 1.09359 1.10277 1.10844 1.11427 1.13156 1.13455 1.13783 1.16192 1.16596 1.17647 1.18364 1.19053 1.20125 1.21769 1.22901 1.25315 1.26495 1.29848 1.31373 1.33622 1.35468 1.38015 1.39568 1.44547 1.45946 1.47871 1.48441 1.56644 1.68100 1.73390 1.82426 22.28215 22.33620 22.38808 22.47667 22.52145 22.52778 22.54333 22.55519 22.57334 22.58264 22.59762 22.60315 22.62491 22.64050 22.66138 22.67072 22.67372 22.67920 22.71545 22.77510 22.78195 31.49671 31.54454 41.51720 41.53938 41.57059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317343 -0.274684 -0.285424 -0.081903 -0.461807 -0.364660 -0.371636 -0.391567 -0.385931 -0.398883 -0.356184 -0.264562 0.259301 0.481984 -0.369054 -0.433658 0.365563 -0.404104 -0.328583 -0.364504 0.411415 -0.407997 -0.393489 -0.225133 -0.218071 -0.240598 0.208792 0.174946 0.168321 0.212936 0.192945 0.207577 0.205438 0.192802 0.189027 0.215551 0.217814 0.199012 0.230222 0.239326 0.326875 0.298731 0.224407 0.223334 0.221637 0.248908 0.250312 0.227729 0.264305 0.226384 0.225804 0.228376 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 N N C C C C C C C C C C C C C C C C C C C C C -0.317343 -0.274684 -0.285424 -0.081903 -0.134932 0.019079 0.009620 0.008955 0.012309 0.005695 0.060643 0.204986 0.259301 0.481984 -0.070323 -0.209251 0.365563 0.040868 -0.079675 -0.114193 0.411415 -0.180268 -0.129183 0.001251 0.007733 -0.012222 0.00000 -5.44584897e-01 5.39339214e-01 2.30609292e-01 4.19330752e+02 -4.98685182e-01 2.23467934e+02 4.85161788e+00 1.79328701e+01 1.50797500e+02 -9.0905 -3.9972 -0.0019 0.0015 0.0019 0.9377 6.5462 14.4352 20.6954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.5447 14.0414 20.1467 26.8367 30.4396 52.7379 57.6202 66.0727 80.5183 99.1721 104.5643 114.4548 137.9199 170.1702 187.4893 204.5987 228.5220 239.3141 252.0898 273.2234 316.9389 346.6601 355.0081 369.8004 381.9908 401.8158 411.1560 413.6920 451.5836 453.0577 463.4827 482.8739 521.2388 540.6104 564.0263 612.8320 618.2982 629.9790 633.5242 695.5414 700.1925 702.8394 716.8264 741.2316 758.0053 781.1999 793.0174 808.2789 813.6842 820.5120 831.1569 841.1113 854.8502 855.6512 858.4048 906.5673 912.0512 916.5202 939.9871 960.2693 964.4127 978.9135 983.8827 989.8665 994.4533 995.6935 997.8228 1013.8525 1017.2960 1028.0428 1045.6265 1049.3355 1084.9770 1089.2093 1101.4461 1114.4516 1123.3038 1125.8937 1150.5273 1159.2827 1161.8063 1171.9551 1179.2246 1183.5228 1186.1982 1204.1366 1214.3830 1227.1708 1245.6423 1258.8350 1261.2975 1265.9801 1283.1996 1293.5706 1309.0514 1313.9899 1318.0325 1332.4640 1342.6507 1348.0149 1353.8019 1355.7173 1370.4750 1379.1285 1390.5746 1396.7034 1422.9865 1440.2798 1452.7652 1461.5804 1464.4579 1469.8737 1470.0056 1473.5181 1481.1139 1485.0460 1486.2803 1500.6372 1516.7971 1595.0788 1596.7152 1619.2443 1633.4769 1661.3733 2821.1496 2831.4808 2891.2997 2931.8761 2969.1205 2985.7477 2988.0017 2989.2236 3019.1255 3024.4890 3031.1404 3037.2062 3039.9251 3047.3225 3056.5759 3091.6387 3113.0035 3120.3027 3127.2773 3141.1667 3158.7527 3158.8331 3167.6388 3172.6082 3187.5687 3546.2281 3.9425 5.0469 3.9796 5.6449 3.8887 4.3991 5.6340 5.5062 3.6865 3.9574 3.3348 5.2554 3.2909 3.9964 5.2708 4.6252 3.9195 2.0602 2.8478 4.4250 2.3392 5.1374 4.5619 5.8933 2.0636 2.8336 2.9237 3.0947 2.9746 3.3839 3.4114 3.5442 2.4096 4.5097 2.0853 6.2736 6.2268 6.9615 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