Gaussian 09 GINC-KIMIK2031 CBGUSER 000241480 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,9,7,8,20,21,22,23,16,17,5,6,10,11,18,19,12,13,4,14,15,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:54OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s12;s2s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7417.inp" -scrdir="/scratch/" chk=000241480.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 000241480 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 14 53 15 54 4 10 11 5 6 26 7 27 28 8 29 30 9 31 32 9 33 34 35 36 12 37 38 13 39 40 14 16 15 17 18 19 20 41 21 42 22 24 23 25 22 43 23 44 45 46 47 48 49 50 51 52 1.3824 0.9865 1.3823 0.9861 1.5013 1.503 1.5005 1.5462 1.5454 1.1244 1.5334 1.1041 1.1095 1.5331 1.1065 1.1081 1.5354 1.1057 1.1071 1.5352 1.1071 1.1058 1.1053 1.1067 1.5055 1.116 1.1168 1.5076 1.1159 1.118 1.4106 1.3987 1.4111 1.3985 1.4096 1.4091 1.3983 1.0914 1.3985 1.0927 1.4017 1.4935 1.4018 1.4935 1.3968 1.0878 1.3965 1.0877 1.089 1.0888 1.0992 1.0996 1.0991 1.0995 1.0992 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 10 3 3 3 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 3 3 3 12 12 37 3 3 3 13 13 39 10 10 14 11 11 15 1 1 12 2 2 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 18 18 18 47 47 48 19 19 19 50 50 51 1 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 53 54 10 11 11 5 6 26 6 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 16 16 15 17 17 12 18 18 13 19 19 20 41 41 21 42 42 22 24 24 23 25 25 22 43 43 23 44 44 20 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 111.876 111.9025 112.5827 113.3597 109.4833 114.5833 109.1225 105.8566 110.9539 108.1847 107.8103 110.7303 110.5236 109.3938 109.8842 109.7811 106.4327 110.6877 109.4352 110.2647 110.3829 110.0472 105.9159 111.4561 109.771 109.7056 109.9294 109.7278 106.109 111.3418 109.8155 109.7516 109.7791 109.9769 106.0376 111.1063 110.0104 109.7125 110.0009 109.7142 106.1756 111.1046 112.6511 107.3027 110.2292 109.0251 106.3137 110.3724 112.9394 108.8894 110.1097 108.3421 105.9932 120.7092 121.1986 118.0895 120.1023 121.9087 117.9749 114.9583 122.7484 122.2933 114.8582 122.7583 122.3832 120.5857 118.9752 120.4362 120.6268 118.8899 120.4804 117.8034 121.206 120.9904 117.8073 121.2011 120.9917 120.4275 119.7464 119.826 120.4775 119.7042 119.8183 120.7961 119.5639 119.64 120.7302 119.5797 119.6901 111.625 111.9749 111.6542 106.3663 108.5723 106.3494 111.9668 111.6189 111.6454 106.3743 106.3711 108.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 54 54 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 37 37 38 38 3 3 39 39 40 40 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 1 1 12 12 2 2 13 13 12 12 41 41 13 13 42 42 14 14 24 24 14 14 14 22 22 22 15 15 25 25 15 15 15 23 23 23 16 16 43 43 17 17 44 44 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 14 14 15 15 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 12 18 13 19 5 6 26 5 6 26 12 37 38 12 37 38 13 39 40 13 39 40 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 14 16 14 16 14 16 15 17 15 17 15 17 1 18 1 18 20 41 20 41 2 19 2 19 21 42 21 42 22 24 22 24 23 25 23 25 22 43 22 43 23 44 23 44 20 45 20 45 47 48 49 47 48 49 21 46 21 46 50 51 52 50 51 52 18 45 18 45 19 46 19 46 -178.7479 1.332 178.128 -2.0708 63.7728 -171.1381 -55.3517 -61.1947 63.8944 179.6808 58.6694 -65.5719 177.7615 -174.2704 61.4884 -55.1782 -158.0361 78.2243 -39.2292 75.3432 -48.3964 -165.8499 -179.9562 58.0387 -58.8344 55.9228 -66.0823 177.0446 -62.1463 175.8486 58.9755 176.6906 54.8177 -61.3026 -56.1333 -178.0062 65.8735 62.1629 -59.71 -175.8304 -55.7334 -177.7698 66.0033 66.6456 -55.3909 -171.6178 -176.6258 61.3378 -54.8891 56.1247 -65.6757 178.1314 177.4396 55.6392 -60.5537 -66.0094 172.1901 55.9973 55.7151 177.7716 -65.7782 177.6599 -60.2835 56.1667 -66.0087 56.0479 172.4981 -55.8871 -177.9492 65.6052 65.9345 -56.1276 -172.5733 -177.7632 60.1747 -56.271 -117.5709 63.0425 8.0326 -171.3539 124.3746 -55.012 -141.6179 39.7765 -16.2572 165.1371 99.2423 -79.3634 1.4918 -178.5877 -179.1029 0.8176 178.8269 -1.7919 -0.5753 178.806 1.0755 -178.7265 179.7352 -0.0668 178.7703 -1.8385 0.1362 179.5274 179.4132 -0.4304 -0.5011 179.6553 -179.7945 0.2226 -0.0082 -179.991 0.0407 -179.9961 -179.3314 0.6318 -0.1326 179.8905 -179.5141 0.5089 -0.0619 -179.9581 179.7821 -0.1141 61.176 -179.6918 -60.5612 -118.6627 0.4696 119.6002 0.0151 -179.998 179.998 -0.0151 -179.7047 -60.572 61.1486 0.313 119.4457 -118.8337 0.2887 -179.8152 -179.6745 0.2217 0.0544 -179.9326 -179.9688 0.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 324 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 54 54 54 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= 109423 LenC2= 18696 LenP2D= 57122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00459 0.00486 0.00537 0.00573 0.00640 0.00768 0.00845 0.00852 0.00908 0.01458 0.01481 0.01537 0.01545 0.01597 0.01763 0.01841 0.01913 0.01947 0.01953 0.01975 0.01987 0.01993 0.02060 0.02065 0.02098 0.02100 0.02109 0.02114 0.02117 0.02122 0.02122 0.02218 0.03704 0.03835 0.03917 0.04134 0.04764 0.04819 0.04870 0.05037 0.05150 0.05270 0.05497 0.05615 0.06091 0.06219 0.06450 0.06615 0.06993 0.07003 0.07270 0.07282 0.07997 0.08040 0.08076 0.08122 0.08136 0.08379 0.08579 0.09691 0.09978 0.12026 0.12115 0.13288 0.13421 0.14385 0.15321 0.15777 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16022 0.16054 0.16127 0.16361 0.17745 0.20010 0.20148 0.21430 0.22003 0.22093 0.22829 0.23330 0.23450 0.23719 0.24116 0.24940 0.24993 0.24998 0.25054 0.25178 0.25452 0.26263 0.26939 0.27261 0.27929 0.28319 0.28703 0.29135 0.29878 0.31232 0.31653 0.31876 0.31916 0.32013 0.32088 0.32548 0.32737 0.32822 0.32888 0.32909 0.32931 0.33013 0.33059 0.33070 0.33095 0.33124 0.33217 0.33411 0.33702 0.33730 0.33764 0.33774 0.33784 0.33809 0.34079 0.34523 0.34713 0.34922 0.34955 0.35073 0.35182 0.36296 0.40824 0.41030 0.41536 0.41667 0.43546 0.44425 0.45224 0.45545 0.45628 0.45902 0.46340 0.48588 0.48697 0.49764 0.50188 0.52771 RFO step: Lambda=-9.10223295D-08. 1 2 0.00110691 0.00000072 0.00000024 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.67529 1.86895 2.67565 1.86926 2.82613 2.82444 2.80702 2.94412 2.92570 2.09738 2.92555 2.09685 2.09185 2.92589 2.09080 2.09732 2.92452 2.09359 2.09823 2.92469 2.09742 2.09305 2.09342 2.09784 2.87586 2.10022 2.09268 2.88738 2.10326 2.09085 2.67872 2.67506 2.67935 2.67244 2.69255 2.68975 2.66552 2.06987 2.66723 2.07002 2.67212 2.87172 2.67383 2.87178 2.67207 2.06953 2.67034 2.06996 2.07267 2.07264 2.09699 2.08332 2.09672 2.08335 2.09635 2.09726 1.92840 1.92879 1.98300 2.01233 1.93268 2.00904 1.94871 1.83498 1.92937 1.87096 1.86048 1.93709 1.91061 1.91841 1.90545 1.91655 1.87460 1.93943 1.89869 1.92540 1.93431 1.89609 1.86875 1.94418 1.92309 1.90330 1.92481 1.90344 1.86300 1.94537 1.90585 1.91827 1.90447 1.92516 1.86272 1.93803 1.92519 1.90448 1.92437 1.90544 1.86467 1.96760 1.95856 1.85534 1.91369 1.89741 1.86667 1.96318 1.96780 1.88829 1.89658 1.89272 1.85053 2.12518 2.10123 2.05665 2.10901 2.11637 2.05736 2.04079 2.10860 2.13380 2.03539 2.11323 2.13456 2.11734 2.05871 2.10708 2.11540 2.04591 2.12182 2.05900 2.10256 2.12163 2.05881 2.10282 2.12155 2.08767 2.10006 2.09545 2.08968 2.09868 2.09483 2.11190 2.07564 2.09564 2.11049 2.07575 2.09694 1.96153 1.92953 1.95972 1.86272 1.88115 1.86383 1.92854 1.95996 1.96178 1.86505 1.86190 1.88125 3.12844 -0.00993 3.07662 -0.06937 1.27032 -2.79477 -0.78415 -0.98726 1.23084 -3.04174 1.09158 -1.07956 -3.11445 -2.89438 1.21767 -0.81722 -2.66480 1.46630 -0.57452 1.33640 -0.81568 -2.85651 -3.07418 1.10450 -0.95058 0.98114 -1.12336 3.10473 -1.04006 3.13862 1.08354 3.04175 0.90761 -1.13736 -0.98086 -3.11501 1.12321 1.04686 -1.08728 -3.13225 -0.97607 -3.11814 1.12564 1.13149 -1.01058 -3.04998 -3.10075 1.04037 -0.99904 0.97734 -1.12808 3.11731 3.09070 0.98527 -1.05252 -1.14395 3.03381 0.99602 0.96401 3.10276 -1.13709 3.10509 -1.03934 1.00400 -1.13762 1.00113 3.04447 -0.96306 -3.10228 1.13747 1.14317 -0.99605 -3.03949 -3.09906 1.04490 -0.99853 -2.13959 1.01920 0.05597 -3.06842 2.09108 -1.03331 -2.60837 0.56616 -0.41700 2.75753 1.58712 -1.52154 0.02600 -3.11886 -3.13237 0.00595 3.12147 -0.03171 -0.00359 3.12642 0.01314 -3.12400 3.12288 -0.01425 3.11755 -0.03465 0.00795 3.13893 3.13473 -0.00555 -0.00347 3.13944 -3.12619 0.01126 0.01076 -3.13498 -0.00113 -3.13933 -3.13082 0.01416 0.00147 -3.14147 -3.12905 0.01120 -0.00149 3.14028 3.13877 -0.00264 1.06828 -3.13561 -1.05610 -2.07194 0.00735 2.08685 -0.00080 3.13974 -3.13820 0.00234 3.13787 -1.06477 1.06012 -0.00802 2.07252 -2.08577 0.00375 -3.13803 -3.14123 0.00018 -0.00515 3.13751 3.13779 -0.00274 0.00004 0.00001 0.00003 0.00001 0.00007 0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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-0.00025 0.00003 0.00007 0.00023 -0.00015 0.00012 0.00003 -0.00012 0.00009 0.00003 0.00000 0.00007 -0.00008 0.00001 0.00007 -0.00007 0.00003 -0.00008 0.00006 0.00003 -0.00005 0.00001 0.00007 -0.00004 -0.00003 0.00006 -0.00002 -0.00004 -0.00004 -0.00003 0.00007 -0.00005 -0.00005 0.00010 -0.00001 -0.00011 0.00012 0.00000 -0.00011 0.00012 0.00002 -0.00004 -0.00004 -0.00001 -0.00004 0.00011 -0.00003 -0.00003 0.00002 0.00007 0.00001 -0.00003 -0.00161 -0.00158 -0.00016 -0.00010 -0.00103 -0.00090 -0.00101 0.00021 0.00035 0.00024 0.00106 0.00134 0.00129 -0.00025 0.00003 -0.00002 -0.00126 -0.00126 -0.00130 0.00010 0.00011 0.00006 -0.00004 0.00013 0.00002 -0.00008 0.00009 -0.00002 -0.00016 0.00001 -0.00010 -0.00009 -0.00015 -0.00025 0.00002 -0.00003 -0.00013 0.00012 0.00006 -0.00004 0.00003 0.00003 -0.00002 -0.00007 -0.00007 -0.00012 -0.00016 -0.00017 -0.00022 -0.00002 0.00008 -0.00002 -0.00003 0.00007 -0.00003 0.00008 0.00019 0.00009 0.00010 0.00013 0.00018 0.00007 0.00010 0.00015 0.00013 0.00015 0.00021 -0.00008 -0.00009 -0.00014 -0.00020 -0.00021 -0.00026 -0.00010 -0.00011 -0.00016 -0.00125 -0.00126 -0.00159 -0.00160 -0.00126 -0.00127 0.00016 0.00037 0.00007 0.00027 0.00038 0.00059 -0.00006 -0.00009 -0.00005 -0.00008 0.00004 -0.00003 0.00003 -0.00004 0.00018 0.00012 -0.00002 -0.00007 -0.00013 -0.00005 0.00008 0.00016 0.00003 0.00000 0.00007 0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00001 0.00010 0.00009 -0.00003 -0.00002 -0.00011 -0.00010 0.00000 -0.00001 0.00003 0.00002 -0.00019 -0.00022 -0.00013 -0.00023 -0.00025 -0.00017 0.00003 0.00000 0.00005 0.00001 -0.00033 -0.00029 -0.00034 -0.00035 -0.00030 -0.00035 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00000 2.67523 1.86896 2.67560 1.86927 2.82645 2.82481 2.80734 2.94396 2.92575 2.09735 2.92566 2.09684 2.09185 2.92600 2.09073 2.09734 2.92456 2.09358 2.09823 2.92476 2.09743 2.09302 2.09342 2.09783 2.87580 2.10015 2.09261 2.88738 2.10319 2.09081 2.67869 2.67508 2.67935 2.67241 2.69258 2.68976 2.66553 2.06986 2.66729 2.07000 2.67209 2.87181 2.67383 2.87185 2.67208 2.06953 2.67032 2.06995 2.07268 2.07265 2.09702 2.08331 2.09672 2.08335 2.09636 2.09728 1.92838 1.92875 1.98247 2.01186 1.93248 2.00911 1.94863 1.83484 1.92947 1.87099 1.86049 1.93707 1.91061 1.91860 1.90532 1.91650 1.87461 1.93944 1.89864 1.92537 1.93437 1.89597 1.86887 1.94418 1.92305 1.90331 1.92484 1.90340 1.86305 1.94527 1.90581 1.91832 1.90446 1.92519 1.86279 1.93803 1.92517 1.90447 1.92439 1.90538 1.86473 1.96744 1.95841 1.85526 1.91366 1.89772 1.86682 1.96325 1.96767 1.88804 1.89661 1.89279 1.85076 2.12503 2.10135 2.05668 2.10889 2.11645 2.05738 2.04079 2.10867 2.13372 2.03540 2.11330 2.13448 2.11736 2.05863 2.10713 2.11544 2.04586 2.12184 2.05907 2.10251 2.12160 2.05887 2.10280 2.12151 2.08762 2.10003 2.09552 2.08963 2.09863 2.09493 2.11190 2.07553 2.09576 2.11049 2.07564 2.09706 1.96154 1.92949 1.95968 1.86271 1.88112 1.86394 1.92851 1.95993 1.96180 1.86513 1.86191 1.88122 3.12683 -0.01151 3.07646 -0.06947 1.26929 -2.79567 -0.78516 -0.98705 1.23118 -3.04150 1.09264 -1.07822 -3.11316 -2.89462 1.21771 -0.81724 -2.66606 1.46505 -0.57583 1.33650 -0.81558 -2.85645 -3.07422 1.10463 -0.95057 0.98106 -1.12328 3.10471 -1.04022 3.13863 1.08343 3.04166 0.90746 -1.13761 -0.98084 -3.11504 1.12308 1.04698 -1.08722 -3.13229 -0.97603 -3.11811 1.12562 1.13143 -1.01065 -3.05011 -3.10091 1.04020 -0.99926 0.97732 -1.12800 3.11729 3.09067 0.98535 -1.05255 -1.14387 3.03400 0.99610 0.96411 3.10288 -1.13690 3.10516 -1.03925 1.00415 -1.13749 1.00128 3.04468 -0.96314 -3.10237 1.13733 1.14297 -0.99626 -3.03974 -3.09916 1.04480 -0.99869 -2.14084 1.01794 0.05438 -3.07002 2.08983 -1.03458 -2.60820 0.56653 -0.41693 2.75780 1.58751 -1.52095 0.02594 -3.11895 -3.13242 0.00587 3.12151 -0.03174 -0.00356 3.12638 0.01332 -3.12388 3.12287 -0.01433 3.11743 -0.03469 0.00802 3.13909 3.13477 -0.00555 -0.00340 3.13947 -3.12622 0.01121 0.01078 -3.13498 -0.00110 -3.13931 -3.13072 0.01425 0.00144 -3.14149 -3.12916 0.01109 -0.00149 3.14027 3.13881 -0.00262 1.06809 -3.13583 -1.05623 -2.07217 0.00709 2.08669 -0.00077 3.13973 -3.13816 0.00235 3.13753 -1.06506 1.05978 -0.00837 2.07222 -2.08613 0.00370 -3.13806 -3.14126 0.00016 -0.00518 3.13752 3.13775 -0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.004342 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.978754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 14 53 15 54 4 10 11 5 6 26 7 27 28 8 29 30 9 31 32 9 33 34 35 36 12 37 38 13 39 40 14 16 15 17 18 19 20 41 21 42 22 24 23 25 22 43 23 44 45 46 47 48 49 50 51 52 1.4157 0.989 1.4159 0.9892 1.4955 1.4946 1.4854 1.558 1.5482 1.1099 1.5481 1.1096 1.107 1.5483 1.1064 1.1099 1.5476 1.1079 1.1103 1.5477 1.1099 1.1076 1.1078 1.1101 1.5218 1.1114 1.1074 1.5279 1.113 1.1064 1.4175 1.4156 1.4179 1.4142 1.4248 1.4234 1.4105 1.0953 1.4114 1.0954 1.414 1.5197 1.4149 1.5197 1.414 1.0951 1.4131 1.0954 1.0968 1.0968 1.1097 1.1024 1.1095 1.1025 1.1093 1.1098 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 4 4 10 3 3 3 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 3 3 3 12 12 37 3 3 3 13 13 39 10 10 14 11 11 15 1 1 12 2 2 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 18 18 18 47 47 48 19 19 19 50 50 51 1 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 53 54 10 11 11 5 6 26 6 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 16 16 15 17 17 12 18 18 13 19 19 20 41 41 21 42 42 22 24 24 23 25 25 22 43 43 23 44 44 20 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.4889 110.5113 113.6174 115.2978 110.7345 115.1098 111.6526 105.1368 110.5447 107.1979 106.5978 110.9872 109.4701 109.9169 109.174 109.8102 107.4069 111.1212 108.7869 110.317 110.8276 108.638 107.0713 111.3935 110.1849 109.0513 110.2834 109.0592 106.7418 111.4617 109.197 109.9087 109.1182 110.3037 106.726 111.0407 110.3053 109.1189 110.2583 109.1738 106.8379 112.7351 112.2173 106.3029 109.6463 108.7137 106.9524 112.4821 112.7468 108.191 108.666 108.445 106.0278 121.7637 120.3917 117.8375 120.8373 121.259 117.8779 116.9286 120.8137 122.2575 116.6192 121.0791 122.3012 121.3145 117.9555 120.7266 121.2037 117.2218 121.5716 117.9719 120.4676 121.5604 117.961 120.4827 121.5559 119.6146 120.3247 120.0604 119.7296 120.2453 120.0251 121.0031 118.9255 120.0714 120.9221 118.932 120.1459 112.3872 110.5539 112.2836 106.726 107.782 106.7896 110.4973 112.2976 112.4018 106.8597 106.6791 107.7878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 54 54 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 26 26 26 3 3 3 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 3 3 37 37 38 38 3 3 39 39 40 40 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 1 1 12 12 2 2 13 13 12 12 41 41 13 13 42 42 14 14 24 24 14 14 14 22 22 22 15 15 25 25 15 15 15 23 23 23 16 16 43 43 17 17 44 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 14 14 15 15 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 12 18 13 19 5 6 26 5 6 26 12 37 38 12 37 38 13 39 40 13 39 40 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 14 16 14 16 14 16 15 17 15 17 15 17 1 18 1 18 20 41 20 41 2 19 2 19 21 42 21 42 22 24 22 24 23 25 23 25 22 43 22 43 23 44 23 44 20 45 20 45 47 48 49 47 48 49 21 46 21 46 50 51 52 50 51 52 18 45 18 45 19 46 19 179.2464 -0.5691 176.2775 -3.9745 72.7841 -160.1283 -44.9287 -56.5658 70.5217 -174.2786 62.5427 -61.8541 -178.4449 -165.8356 69.7676 -46.8232 -152.6817 84.013 -32.9178 76.5701 -46.7352 -163.666 -176.1374 63.2834 -54.4645 56.2152 -64.3639 177.8882 -59.5909 179.8299 62.082 174.2796 52.0021 -65.166 -56.1992 -178.4768 64.3552 59.9808 -62.2967 -179.4647 -55.9244 -178.6561 64.4945 64.8298 -57.9018 -174.7512 -177.6598 59.6085 -57.2408 55.9976 -64.6345 178.6085 177.0841 56.4521 -60.305 -65.5434 173.8246 57.0675 55.2336 177.7749 -65.1502 177.9087 -59.55 57.5249 -65.1808 57.3605 174.4354 -55.1792 -177.7477 65.1721 65.499 -57.0695 -174.1497 -177.5631 59.8684 -57.2118 -122.5895 58.3959 3.2069 -175.8077 119.8103 -59.2042 -149.4483 32.4386 -23.8922 157.9948 90.9353 -87.1777 1.4896 -178.6977 -179.4716 0.3411 178.8469 -1.8166 -0.2056 179.1309 0.7528 -178.9919 178.928 -0.8166 178.6226 -1.9853 0.4554 179.8476 179.6069 -0.3177 -0.1987 179.8767 -179.1172 0.6452 0.6162 -179.6213 -0.0648 -179.8703 -179.383 0.8115 0.0842 -179.993 -179.2814 0.6415 -0.0853 179.925 179.8384 -0.1513 61.2082 -179.6572 -60.5103 -118.7137 0.4209 119.5678 -0.046 179.8936 -179.8058 0.1339 179.7867 -61.0069 60.7402 -0.4596 118.7469 -119.506 0.2147 -179.7957 -179.9793 0.0103 -0.2949 179.7662 179.7821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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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 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 1 0.5627 -0.8179 -2.1373 2.3566 -119.3053 -151.6641 -141.7061 -0.5339 1.0791 0.0046 18.2532 -14.1056 -4.1476 -0.5339 1.0791 0.0046 -36.1911 -11.2861 9.7490 1.8823 -74.2169 -72.5551 -1.7792 -28.6829 12.1445 7.7826 -7766.2091 -3938.3683 -1366.8997 -102.2854 262.0762 -119.2917 58.1587 133.4008 39.7878 -2023.0137 -1521.4024 -854.8892 16.5539 44.4973 -48.5293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,9,7,8,20,21,22,23,16,17,5,6,10,11,18,19,12,13,4,14,15,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:54OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s12;s2s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2660102 0.1337856 0.1072762 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 109423 LenC2= 18560 LenP2D= 56498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.41D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.00011736305 -1059.15347991583 -0.153362552777 -1059.47814073823 -0.324660822406 -1059.48797727758 -0.009836539343 -1059.50425660602 -0.016279328445 -1059.50547903399 -0.001222427974 -1059.50551074306 -0.000031709067 -1059.50552249974 -0.000011756674 -1059.50585684252 -0.000334342783 -1059.50587100050 -0.000014157978 -1059.50586950941 0.000001491087 -1059.50587139216 -0.000001882751 -1059.50587142567 -0.000000033507 -1059.50587142682 -0.000000001154 -1059.50587142702 -0.000000000201 -1059.50587142698 0.000000000044 -1059.50587143 16 1.054833312717e+03 -6.920571687633e+03 2.579379839419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 2.21391847e-01 -3.21774704e-01 -8.40871745e-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 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004702322 0.006754168 -0.023220335 -0.004057094 0.007946571 -0.022415100 -0.001934942 0.001786998 -0.007516054 -0.003447320 -0.004171771 0.006723163 0.002562065 -0.007357795 -0.004831116 0.001626320 -0.004484195 0.003734174 0.002598688 0.003302205 -0.006121960 -0.000620515 0.005989361 0.005370003 0.004733237 0.005135256 -0.000103799 -0.009903557 -0.000312684 -0.000769756 0.007111909 0.005634223 0.001704301 -0.001292840 -0.000636345 -0.004477768 -0.002231967 0.000713823 -0.004728647 -0.006401375 -0.003410964 0.011943263 0.005568581 -0.001433977 0.012054346 -0.006068798 -0.000421776 0.005503197 0.006524044 0.001241920 0.007554620 0.001024230 -0.001431302 0.002886337 -0.000504546 -0.001966500 0.003096556 -0.001630748 -0.003559713 0.011890053 0.001660620 -0.003519844 0.010809604 0.004061700 -0.002358255 0.002142772 -0.003861813 -0.003101003 0.002254043 0.007732103 -0.000773095 -0.004569573 -0.007236958 -0.001873818 -0.004732692 -0.007266881 0.005061854 -0.002758663 -0.002782525 0.002779566 0.001040190 -0.000238176 0.001918973 0.001445549 0.000213481 -0.001898143 -0.000280232 0.002814186 0.003002079 -0.000780600 0.000736589 0.000883549 -0.001755368 0.001156765 -0.001071829 0.001937473 0.001353360 -0.001596304 -0.000626804 -0.000274621 0.001333230 0.001175280 0.001575609 0.001440072 0.000180008 -0.002340003 -0.000132252 -0.000650013 -0.000607613 0.000590563 0.003912643 0.003167129 0.004957083 0.001204388 0.000289508 -0.001750621 0.003246537 0.001604954 -0.008007130 -0.003068071 -0.002716829 0.000586339 0.000760092 0.002371693 0.000817622 -0.000877840 0.000301728 -0.002181564 0.004924104 -0.000129954 -0.002034770 0.005131694 0.004700785 -0.002085235 0.000742268 -0.004511962 -0.002830896 0.000715525 0.003070918 0.005322286 -0.003738866 0.000294472 -0.000982292 0.002114717 0.000201905 -0.002260812 -0.006861677 -0.000160346 -0.001077951 0.002149014 -0.003678811 0.004804386 -0.003876788 0.000178281 -0.002430231 -0.006926635 0.001764236 -0.000207200 -0.001207065 -0.001801225 -0.000641860 -0.001450494 0.023220335 0.004704304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.51633128243 -1059.51634853486 -0.000017252430 -1059.51634841404 0.000000120818 -1059.51634862857 -0.000000214530 -1059.51634863989 -0.000000011321 -1059.51634864349 -0.000000003595 -1059.51634864360 -0.000000000108 -1059.51634864370 -0.000000000102 -1059.51634864 8 1.053975298213e+03 -6.859369996853e+03 2.549199458509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787265 -18.784989 -13.972364 -9.956864 -9.953655 -9.912795 -9.910132 -9.905874 -9.905661 -9.904889 -9.903635 -9.902978 -9.901302 -9.899371 -9.899128 -9.896180 -9.892535 -9.892025 -9.889651 -9.887279 -9.878915 -9.878789 -9.878428 -9.873577 -9.871253 -0.963603 -0.961204 -0.823211 -0.770509 -0.766680 -0.730868 -0.708409 -0.699559 -0.675477 -0.669866 -0.652980 -0.644966 -0.627583 -0.620944 -0.607005 -0.573060 -0.543900 -0.541568 -0.532666 -0.527268 -0.519238 -0.494542 -0.480043 -0.476220 -0.472252 -0.433253 -0.431842 -0.421796 -0.415058 -0.402771 -0.395340 -0.390677 -0.386201 -0.384095 -0.380156 -0.373853 -0.369298 -0.365046 -0.364139 -0.358222 -0.350715 -0.346449 -0.342631 -0.334608 -0.333714 -0.331745 -0.323339 -0.320966 -0.316206 -0.313577 -0.307363 -0.300637 -0.295098 -0.284829 -0.284592 -0.283068 -0.280039 -0.277995 -0.275238 -0.261160 -0.253631 -0.246345 -0.210825 -0.204795 -0.188461 -0.184852 -0.145560 -0.031569 -0.025270 -0.017750 -0.015852 0.030171 0.032559 0.088891 0.091269 0.096764 0.097918 0.100537 0.105233 0.108024 0.110586 0.111781 0.116400 0.124348 0.126577 0.133902 0.137222 0.141531 0.143484 0.149520 0.151163 0.153921 0.156936 0.158568 0.161715 0.167245 0.170489 0.173263 0.175755 0.177483 0.178743 0.185612 0.189168 0.193729 0.198312 0.203517 0.207641 0.213606 0.217139 0.222991 0.226470 0.230559 0.234819 0.238437 0.241857 0.242997 0.244258 0.249921 0.249931 0.258771 0.262447 0.266577 0.272723 0.275451 0.279978 0.301444 0.303031 0.306705 0.312288 0.313966 0.316166 0.323726 0.325091 0.330193 0.334402 0.340675 0.347312 0.354534 0.359152 0.360066 0.362535 0.369893 0.371565 0.373059 0.380254 0.385905 0.388573 0.396618 0.400084 0.406187 0.410800 0.413654 0.415812 0.419971 0.424478 0.430279 0.434383 0.435942 0.441460 0.445796 0.453482 0.454591 0.463559 0.470557 0.473923 0.482929 0.492455 0.494960 0.497355 0.517315 0.522114 0.524535 0.534771 0.543719 0.547293 0.551266 0.562234 0.568764 0.575028 0.591652 0.600721 0.619248 0.631162 0.638009 0.644243 0.654252 0.681043 0.684198 0.708441 0.711855 0.722650 0.729997 0.734524 0.749436 0.759943 0.773474 0.786021 0.791228 0.819624 0.838346 0.854255 0.867409 0.876372 0.884031 0.900455 0.907798 0.923059 0.940818 0.950080 0.954346 0.962728 0.970328 0.978090 0.980670 0.989531 1.002192 1.008837 1.018121 1.026579 1.043020 1.046528 1.054521 1.059035 1.072757 1.081608 1.091081 1.095413 1.102596 1.119584 1.130456 1.144475 1.155565 1.167688 1.177672 1.183559 1.186021 1.193411 1.200163 1.218081 1.225208 1.244569 1.260351 1.271763 1.294031 1.297914 1.309600 1.327714 1.343053 1.370269 1.416555 1.458188 1.474984 1.486279 1.510973 1.530074 1.632411 1.728276 1.752578 22.327560 22.349141 22.495609 22.558376 22.563845 22.588513 22.600342 22.614846 22.621292 22.626683 22.631296 22.659423 22.679112 22.683553 22.692714 22.697791 22.699214 22.705235 22.718376 22.738218 22.805385 22.811606 31.602104 41.528283 41.533318 29.116909 29.116980 22.048743 15.955256 15.955134 15.955147 15.955158 15.956141 15.956677 15.959177 15.956171 15.956660 15.953978 15.955192 15.953877 15.955211 15.955384 15.954647 15.955625 15.954191 15.958475 15.958525 15.958343 15.957071 15.957109 2.566720 2.567303 1.677896 1.552147 1.555507 1.335014 1.492909 1.508335 1.619779 1.647704 1.401623 1.529568 1.554794 1.541543 1.562606 1.518697 1.610527 1.610883 1.389956 1.476411 1.501361 1.373610 1.510376 1.513635 1.255437 1.217337 1.178520 1.219883 1.269212 1.283715 1.210502 1.037010 0.996096 1.009181 1.166583 1.084227 1.271249 1.243892 1.207565 1.126910 1.208324 1.336783 1.227942 1.345731 1.395494 1.504145 1.819558 1.567273 1.253490 1.399762 1.471979 1.457742 1.458567 1.351200 1.584538 1.448320 1.438641 1.318530 1.445406 1.205236 1.307240 1.336054 1.200658 1.208306 1.611295 1.609938 1.763493 1.430318 1.425920 1.592583 1.575062 1.469005 1.474158 1.314700 1.537200 1.169552 1.403008 1.221672 1.181417 1.283390 1.302229 1.111302 1.044109 1.201888 1.197477 1.148941 1.230734 1.141041 1.109748 1.378219 1.220260 1.272932 1.182557 1.365399 1.380688 1.570316 1.313018 1.147544 1.365605 1.324463 1.639535 1.485900 1.479556 1.364506 1.453435 1.469495 1.444408 1.363563 1.353417 1.366742 1.403490 1.358553 1.269277 1.170560 1.386488 1.369606 1.275530 1.304283 1.487069 1.365076 1.252667 1.247996 1.463535 1.492384 1.716537 1.396382 1.377971 1.403782 1.381436 1.371987 1.445070 1.395530 1.768379 1.563351 1.751219 1.628689 1.763827 1.655135 1.513431 1.719465 1.580494 1.999701 2.034634 1.941940 2.061159 1.925786 2.039138 1.681699 1.682958 1.992533 1.885898 2.084765 2.021103 1.931043 1.856825 1.951843 1.778406 1.971186 2.118832 1.764229 2.214726 2.012118 2.333116 2.017795 2.075260 1.983713 2.284669 2.135704 1.975058 1.990176 1.974983 2.133038 2.202167 2.142499 2.165847 2.294496 2.157370 2.000739 2.213191 2.108335 1.952844 2.316495 2.867930 3.048639 2.308640 2.408960 2.042770 2.205437 2.185610 2.259895 2.561417 2.679986 2.152146 2.293938 2.302884 2.320021 2.405735 2.346998 2.309210 2.479576 2.748300 2.811198 2.970854 2.904441 2.561626 2.617709 2.782968 2.951573 3.049660 2.988163 3.036629 3.051194 2.945705 3.046756 2.988150 2.959297 2.918193 2.902814 2.925103 2.719710 2.751855 2.604842 2.664407 2.773044 2.776339 2.846696 2.812212 2.771855 2.739769 2.741111 2.688172 2.826450 2.815322 2.795210 2.747525 2.858998 2.693256 2.754851 2.918192 2.910799 2.723919 2.715741 2.671045 2.681862 2.731237 2.711406 2.831678 2.773419 3.010862 2.901756 2.904401 2.911103 2.928329 3.042954 2.998070 4.024275 5.051869 5.072752 57.407894 57.408162 57.420402 57.409278 57.408803 57.410216 57.412121 57.408970 57.410052 57.398061 57.396916 57.398109 57.404261 57.369648 57.388266 57.391754 57.389791 57.388400 57.392680 57.396062 57.383432 57.384425 80.070315 105.845535 105.844679 1.053975298213D+03 PT8276.500S 2018-01-15T22:15:01.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S 1.13225 0.85948 0.94334 0.89733 1.15833 1.27025 1.04672 0.36726 0.49541 0.26901 1.13225 0.85949 0.94486 0.88944 1.17375 1.26204 1.03908 0.38942 0.48179 0.26009 1.15950 0.83069 0.83045 0.83034 0.89037 0.91359 1.17290 0.06542 0.08460 0.37608 1.17439 0.81405 0.72838 0.57702 0.85352 0.84366 0.88055 0.06976 0.02140 0.04029 1.17424 0.81418 0.71957 0.63840 0.89053 0.89989 0.88883 0.13144 0.14658 0.14779 1.17427 0.81415 0.72230 0.63258 0.88452 0.88092 0.90131 0.14103 0.10272 0.19724 1.17428 0.81422 0.72181 0.62779 0.88782 0.87492 0.89974 0.16647 0.10213 0.14654 1.17428 0.81423 0.72230 0.62179 0.89003 0.89186 0.88163 0.15110 0.14127 0.11749 1.17429 0.81427 0.72412 0.61544 0.91231 0.88510 0.86433 0.18078 0.14533 0.07307 1.17427 0.81409 0.72269 0.72740 0.90322 0.83944 0.91105 0.11873 0.09802 0.21587 1.17426 0.81407 0.72274 0.71253 0.80563 0.90689 0.94319 0.04408 0.15870 0.22718 1.17431 0.81385 0.75250 0.38767 0.88763 0.82207 0.90796 -0.14318 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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 H 1S 2S 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 53 H 1S 2S 54 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S 1.13230 0.85945 0.94607 0.90162 1.13305 1.27518 1.04698 0.34361 0.50601 0.29664 1.13230 0.85945 0.94665 0.89957 1.14726 1.24714 1.06052 0.36069 0.48075 0.30402 1.15940 0.83082 0.82226 0.81014 0.89372 0.92205 1.18823 0.05925 0.08999 0.39371 1.17438 0.81406 0.72869 0.57580 0.86291 0.84266 0.87495 0.07239 0.01020 0.02545 1.17428 0.81420 0.72127 0.63320 0.88627 0.88713 0.88923 0.12812 0.13763 0.15387 1.17430 0.81416 0.72287 0.63406 0.88085 0.88464 0.89207 0.14615 0.11447 0.17929 1.17431 0.81423 0.72170 0.63457 0.88361 0.87597 0.89075 0.16365 0.11162 0.13387 1.17431 0.81424 0.72229 0.62760 0.88578 0.88366 0.88158 0.15531 0.12792 0.12517 1.17431 0.81428 0.72363 0.62246 0.91235 0.88169 0.85617 0.18348 0.14946 0.06576 1.17427 0.81408 0.72420 0.71838 0.90627 0.83886 0.90868 0.12557 0.10450 0.21218 1.17426 0.81410 0.72434 0.70136 0.80249 0.91325 0.94113 0.03742 0.16856 0.21603 1.17435 0.81390 0.75191 0.40483 0.87969 0.81772 0.90174 -0.13206 0.16656 -0.12714 1.17436 0.81387 0.75159 0.41075 0.87769 0.82734 0.89117 -0.09852 0.12865 -0.10403 1.17444 0.81377 0.76384 0.42370 0.94877 0.82916 0.75266 0.09935 0.17916 0.07339 1.17443 0.81377 0.76259 0.43305 0.94350 0.83076 0.75905 0.11491 0.15270 0.09170 1.17439 0.81398 0.75270 0.55210 0.92029 0.78944 0.90124 0.16517 0.18035 0.08940 1.17438 0.81396 0.75200 0.55281 0.91898 0.81004 0.88495 0.15303 0.16886 0.12010 1.17433 0.81401 0.74694 0.38398 0.87090 0.82854 0.90135 -0.09530 0.13660 -0.08476 1.17433 0.81401 0.74716 0.38192 0.86630 0.84169 0.89272 -0.07125 0.08840 -0.05881 1.17438 0.81415 0.75033 0.52193 0.89221 0.80805 0.91649 0.00495 0.21169 0.16332 1.17438 0.81415 0.75034 0.51979 0.88622 0.82649 0.90398 0.01094 0.19355 0.17107 1.17440 0.81405 0.75201 0.55577 0.91268 0.80358 0.89169 0.17392 0.23744 0.09529 1.17440 0.81405 0.75189 0.55322 0.90380 0.82323 0.88169 0.18362 0.22699 0.10205 1.17419 0.81432 0.71854 0.75004 0.89177 0.92084 0.91873 0.18796 0.23382 0.26082 1.17419 0.81432 0.71863 0.74909 0.89132 0.92351 0.91625 0.18380 0.24776 0.25093 0.51678 0.27423 0.51522 0.28750 0.51519 0.26578 0.51337 0.27452 0.51513 0.30034 0.51493 0.29267 0.51337 0.29671 0.51348 0.29269 0.51523 0.29029 0.51532 0.29009 0.51340 0.29895 0.51242 0.24451 0.51240 0.25646 0.51139 0.24714 0.51343 0.26411 0.51498 0.23800 0.51163 0.23042 0.51627 0.26105 0.51653 0.26066 0.51668 0.25507 0.51676 0.25529 0.50737 0.26199 0.50984 0.24093 0.50722 0.26006 0.50991 0.24145 0.50726 0.25929 0.50742 0.26344 0.48445 0.14751 0.48449 0.14766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440904 -0.438377 -0.169566 0.018508 -0.425201 -0.442859 -0.404277 -0.397858 -0.383593 -0.526991 -0.492914 0.348500 0.327139 -0.058242 -0.076455 -0.339062 -0.349127 0.323429 0.323520 -0.257517 -0.250919 -0.410824 -0.414929 -0.871033 -0.869797 0.208996 0.197279 0.219028 0.212111 0.184535 0.192402 0.189913 0.193837 0.194473 0.194593 0.187646 0.243070 0.231147 0.241475 0.222455 0.247016 0.257947 0.222687 0.222816 0.228251 0.227954 0.230644 0.249231 0.232721 0.248638 0.233457 0.229138 0.368039 0.367847 0.00000 2.00067457e-01 -3.62687742e-01 -5.34293833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5085 -0.9219 -1.3580 1.7183 -116.3662 -150.9028 -144.3811 -1.1747 0.8956 -0.5129 20.8505 -13.6861 -7.1644 -1.1747 0.8956 -0.5129 -47.3075 -6.6593 23.6945 7.3879 -80.7924 -69.7643 -0.8950 -29.1094 15.0741 8.8455 -7719.1017 -4193.6535 -1403.0397 -114.6300 217.2196 -105.8134 98.0087 102.6558 76.9800 -2070.6002 -1560.0783 -892.8577 36.4104 21.2174 -42.5005 0 -1059.5163486 6.643E-9 2.145E-5 15.5018301,-10.1752991,-5.326531,-0.8733722,0.6658806,-0.3812969 C01 [X(C22H29N1O2)] 0.2000675 -0.3626877 -0.5342938 @ -0.000010345 -0.000016351 -0.000037273 0.000007819 0.000013035 -0.000028183 -0.000037406 -0.000055195 0.000079097 0.000034812 0.000057286 -0.000054401 -0.000024117 -0.000064698 0.000007625 -0.000012863 -0.000019575 0.000024158 0.000036090 0.000018720 -0.000034477 0.000015845 0.000041593 0.000034683 0.000004034 0.000017687 -0.000020997 0.000017659 -0.000063471 -0.000076216 -0.000058334 0.000046301 -0.000039995 0.000007710 0.000020505 0.000019296 -0.000018557 -0.000010427 -0.000019072 -0.000025854 -0.000007523 0.000028642 0.000027419 0.000005238 0.000027580 0.000021496 -0.000012907 0.000042394 -0.000014306 -0.000011154 0.000029714 -0.000013513 -0.000015400 0.000035962 0.000011133 -0.000001383 0.000024676 -0.000021550 0.000011812 0.000010116 -0.000001768 0.000008776 0.000009655 -0.000000700 0.000001928 -0.000001346 0.000002100 0.000011600 0.000006365 0.000029678 -0.000023724 -0.000007827 -0.000033150 -0.000008999 -0.000007500 -0.000005314 0.000005122 -0.000009269 0.000018299 0.000000656 -0.000009762 -0.000001966 -0.000002100 -0.000011969 0.000008065 0.000011104 -0.000027578 0.000002223 0.000008573 -0.000019780 0.000000531 -0.000011967 -0.000007829 -0.000004403 -0.000002870 -0.000004449 -0.000000507 -0.000000639 -0.000016393 0.000004969 0.000002163 -0.000025943 0.000002025 -0.000003520 -0.000017298 0.000001977 -0.000011233 -0.000015533 0.000010425 0.000003045 0.000022810 0.000004916 0.000018603 0.000000583 0.000006136 -0.000012821 0.000011361 0.000022352 -0.000009693 0.000011848 0.000001310 0.000009975 -0.000002329 -0.000004873 0.000020311 -0.000006363 -0.000004548 0.000009321 0.000008990 0.000002666 0.000016456 0.000005049 0.000003318 0.000004343 0.000003858 -0.000007992 0.000010403 -0.000001751 -0.000001922 -0.000007553 0.000003726 -0.000007079 0.000002131 0.000014245 -0.000008783 -0.000003167 0.000016490 0.000005979 0.000004061 0.000006217 0.000004992 0.000001527 0.000002813 0.000000200 0.000001005 0.000008427 0.000015570 0.000002293 0.000009743 -0.000011897 -0.000009202 -0.000002588 310.2408999999998 AuxInfo=1/0/N:24,25,9,7,8,20,21,22,23,16,17,5,6,10,11,18,19,12,13,4,14,15,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:54OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s12;s2s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000241480 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,9,7,8,20,21,22,23,16,17,5,6,10,11,18,19,12,13,4,14,15,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:54OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s12;s2s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18925.inp" -scrdir="/scratch/" chk=000241480-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 000241480 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000628 0.000095 0.068283 0.023558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.874408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2196.6788296500 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,9,7,8,20,21,22,23,16,17,5,6,10,11,18,19,12,13,4,14,15,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:54OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s11;s1s12;s2s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2660102 0.1337856 0.1072762 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= 109423 LenC2= 18560 LenP2D= 56498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.41D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.03739949665 -1059.17794636074 -0.140546864087 -1059.48544409003 -0.307497729295 -1059.49661923765 -0.011175147615 -1059.51452445318 -0.017905215539 -1059.51588078474 -0.001356331552 -1059.51592683958 -0.000046054845 -1059.51593939058 -0.000012550999 -1059.51624450993 -0.000305119352 -1059.51625602666 -0.000011516733 -1059.51625408377 0.000001942898 -1059.51625651314 -0.000002429375 -1059.51625655038 -0.000000037236 -1059.51625655095 -0.000000000570 -1059.51625655107 -0.000000000123 -1059.51625655108 -0.000000000009 -1059.51625655 16 1.053975767848e+03 -6.859370755416e+03 2.549199901366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.26D+02 6.67D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 8.85D+01 1.33D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.29D-01 3.43D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.05D-05 5.48D-04. 86 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.88D-09 4.80D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.02D-12 9.71D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.40D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 741 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.661 4.492 216.188 1.862 -29.395 227.833 482.320 -0.155 348.525 5.305 -94.434 465.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10265.400S 2018-01-15T22:58:02.000+01:00 -18.78726 -18.78499 -13.97232 -9.95686 -9.95365 -9.91280 -9.91012 -9.90587 -9.90565 -9.90488 -9.90363 -9.90297 -9.90130 -9.89938 -9.89912 -9.89617 -9.89253 -9.89202 -9.88965 -9.88728 -9.87892 -9.87878 -9.87842 -9.87357 -9.87125 -0.96360 -0.96120 -0.82320 -0.77051 -0.76667 -0.73086 -0.70841 -0.69956 -0.67547 -0.66987 -0.65298 -0.64497 -0.62758 -0.62094 -0.60700 -0.57305 -0.54390 -0.54157 -0.53267 -0.52727 -0.51924 -0.49454 -0.48004 -0.47622 -0.47225 -0.43325 -0.43184 -0.42178 -0.41505 -0.40277 -0.39534 -0.39067 -0.38620 -0.38409 -0.38015 -0.37385 -0.36930 -0.36505 -0.36414 -0.35822 -0.35071 -0.34645 -0.34263 -0.33461 -0.33371 -0.33174 -0.32334 -0.32096 -0.31621 -0.31357 -0.30737 -0.30064 -0.29510 -0.28483 -0.28459 -0.28307 -0.28004 -0.27799 -0.27524 -0.26116 -0.25363 -0.24634 -0.21083 -0.20480 -0.18846 -0.18485 -0.14553 -0.03157 -0.02527 -0.01775 -0.01585 0.03017 0.03256 0.08890 0.09127 0.09677 0.09793 0.10054 0.10524 0.10803 0.11059 0.11178 0.11640 0.12436 0.12658 0.13391 0.13723 0.14153 0.14348 0.14953 0.15116 0.15392 0.15694 0.15858 0.16172 0.16725 0.17049 0.17325 0.17576 0.17749 0.17875 0.18561 0.18918 0.19374 0.19832 0.20352 0.20765 0.21360 0.21714 0.22299 0.22647 0.23057 0.23482 0.23844 0.24185 0.24299 0.24427 0.24992 0.24994 0.25878 0.26244 0.26660 0.27272 0.27544 0.27998 0.30145 0.30303 0.30672 0.31229 0.31398 0.31616 0.32373 0.32509 0.33021 0.33440 0.34069 0.34731 0.35456 0.35918 0.36007 0.36253 0.36989 0.37157 0.37306 0.38026 0.38591 0.38858 0.39661 0.40006 0.40621 0.41077 0.41367 0.41582 0.41998 0.42455 0.43029 0.43438 0.43595 0.44147 0.44581 0.45350 0.45462 0.46354 0.47057 0.47391 0.48294 0.49246 0.49497 0.49737 0.51733 0.52211 0.52455 0.53476 0.54371 0.54729 0.55128 0.56222 0.56879 0.57502 0.59165 0.60069 0.61925 0.63118 0.63801 0.64423 0.65427 0.68105 0.68422 0.70845 0.71183 0.72265 0.72999 0.73452 0.74945 0.75995 0.77348 0.78599 0.79123 0.81961 0.83834 0.85428 0.86742 0.87637 0.88403 0.90046 0.90780 0.92308 0.94081 0.95008 0.95435 0.96273 0.97033 0.97810 0.98067 0.98953 1.00220 1.00884 1.01811 1.02658 1.04302 1.04654 1.05452 1.05904 1.07276 1.08159 1.09108 1.09541 1.10260 1.11958 1.13046 1.14447 1.15560 1.16767 1.17767 1.18355 1.18602 1.19342 1.20016 1.21809 1.22521 1.24458 1.26035 1.27178 1.29402 1.29792 1.30960 1.32773 1.34306 1.37028 1.41656 1.45818 1.47499 1.48629 1.51098 1.53008 1.63246 1.72829 1.75256 22.32756 22.34914 22.49561 22.55838 22.56385 22.58852 22.60034 22.61485 22.62129 22.62668 22.63130 22.65943 22.67912 22.68356 22.69272 22.69779 22.69922 22.70524 22.71838 22.73822 22.80539 22.81161 31.60214 41.52829 41.53332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440941 -0.438403 -0.169343 0.018364 -0.424801 -0.443141 -0.404649 -0.397440 -0.383661 -0.527013 -0.493025 0.348186 0.327169 -0.058108 -0.076553 -0.338761 -0.349117 0.323381 0.323784 -0.257522 -0.251009 -0.410710 -0.414974 -0.871043 -0.869876 0.208982 0.197264 0.218997 0.212124 0.184604 0.192431 0.189994 0.193752 0.194424 0.194596 0.187654 0.243025 0.231142 0.241475 0.222446 0.246871 0.257972 0.222697 0.222842 0.228221 0.227954 0.230659 0.249233 0.232728 0.248629 0.233457 0.229134 0.368052 0.367849 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.072889 -0.070555 -0.169343 0.227345 -0.008539 -0.046413 -0.022224 -0.009265 -0.001411 -0.052846 -0.029104 0.348186 0.327169 -0.058108 -0.076553 -0.091891 -0.091145 0.323381 0.323784 -0.034825 -0.028167 -0.182489 -0.187021 -0.158423 -0.158657 0.00000 2.03913988e-01 -3.30412424e-01 -5.53266979e-01 3.03661362e+02 4.49155045e+00 2.16188235e+02 1.86201517e+00 -2.93949175e+01 2.27833409e+02 -15.1218 -7.4647 -6.3521 -0.0008 -0.0005 0.0002 2.9609 11.9946 24.0837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5680 10.5229 23.4586 31.1296 45.6534 51.2422 90.5363 102.2444 114.0713 136.4393 152.7522 161.1817 171.1469 184.6888 206.7649 213.6075 218.1280 262.2577 270.6600 284.7556 288.9013 296.5581 296.7998 303.2433 316.1681 321.9272 368.3023 383.7443 424.4443 447.1176 462.4423 469.4588 481.6938 494.8100 499.3712 517.8616 535.7427 539.5660 540.9382 545.5619 584.2107 594.4792 691.6063 713.8913 737.9652 743.6008 768.2436 778.9715 781.0449 782.4159 809.1922 810.7498 830.3035 847.8409 883.1856 893.5187 897.7569 903.8867 911.1696 913.8313 916.1824 956.8408 962.6713 969.6257 984.9183 988.7156 1005.6740 1013.6678 1041.6629 1042.3805 1043.0996 1054.4481 1068.7475 1076.3833 1083.3803 1086.9076 1110.4633 1125.6069 1146.7801 1153.8468 1156.9031 1172.8232 1174.0657 1185.7954 1199.4158 1206.5801 1234.4237 1240.4275 1251.8815 1255.2450 1258.5511 1267.0163 1270.1303 1277.3772 1298.8706 1302.3549 1325.0894 1328.9242 1333.9278 1336.3711 1343.4483 1355.4495 1366.8897 1369.2884 1390.0105 1392.3197 1396.3695 1398.8917 1441.0037 1446.4488 1456.4705 1458.4024 1460.0147 1461.5087 1462.0836 1466.7201 1473.7331 1475.6298 1477.4829 1479.0529 1482.9879 1487.7787 1491.6249 1601.6464 1603.6470 1620.2674 1622.4083 2925.3845 2943.5115 2948.8469 2949.0129 2959.8022 2962.0527 2963.0899 2964.0364 2965.4926 2978.2947 3007.6970 3015.3520 3016.0992 3019.8484 3020.2780 3023.1343 3031.3033 3035.1722 3044.2904 3085.0879 3085.2809 3119.8035 3120.6586 3137.4410 3139.7710 3157.2551 3161.0574 3578.4709 3581.0081 4.3338 4.3912 3.9792 4.6857 3.1562 3.9600 3.8785 4.1659 4.3643 3.5218 1.0709 1.1023 3.5069 3.8397 2.4645 2.5080 2.0922 3.8523 3.3975 2.4618 2.2742 1.3925 1.5891 1.6997 2.1313 2.7758 3.0995 3.0452 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