Gaussian 09 GINC-KIMIK2064 CBGUSER 000272009 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9265.inp" -scrdir="/scratch/" chk=000272009.chk nprocshared=4 mem=3GB #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 000272009 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 14 19 15 20 14 15 9 10 13 7 8 11 12 9 26 27 10 28 29 30 31 32 33 14 34 35 15 36 37 16 38 39 17 18 21 40 22 41 24 42 43 25 44 45 23 46 23 47 48 49 50 51 52 53 54 1.3757 1.4628 1.3767 1.4625 1.212 1.2117 1.5006 1.4999 1.5023 1.5465 1.5461 1.5518 1.5493 1.5356 1.1094 1.1077 1.5346 1.1066 1.1099 1.1122 1.1127 1.1141 1.1111 1.4963 1.1233 1.1114 1.4958 1.1223 1.1119 1.5108 1.1127 1.1166 1.4024 1.4035 1.3983 1.0876 1.3963 1.0913 1.5146 1.1045 1.1054 1.5146 1.1046 1.1052 1.3978 1.0884 1.3994 1.0886 1.0876 1.0974 1.0962 1.1004 1.0962 1.0972 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 7 7 7 8 8 11 6 6 6 9 9 26 6 6 6 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 14 14 34 6 6 6 15 15 36 5 5 5 16 16 38 1 1 3 2 2 4 13 13 17 16 16 21 16 16 22 1 1 1 24 24 42 2 2 2 25 25 44 17 17 23 18 18 23 21 21 22 19 19 19 49 49 50 20 20 20 52 52 53 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 10 13 13 8 11 12 11 12 12 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 11 11 4 12 12 17 18 18 21 40 40 22 41 41 24 42 43 42 43 43 25 44 45 44 45 45 23 46 46 23 47 47 22 48 48 49 50 51 50 51 51 52 53 54 53 54 54 118.3499 118.3335 110.8289 109.9695 110.8875 108.6736 109.728 109.5164 108.1296 111.3569 109.4104 112.6355 108.9669 110.4598 108.8809 109.4502 106.231 112.2152 110.824 109.2845 109.825 108.6325 105.8339 110.0194 112.9497 107.8035 110.0598 109.0001 106.8687 109.6051 107.677 113.0603 109.2228 110.4158 106.7269 113.9539 109.1149 110.5875 108.1824 110.0463 104.4923 113.6866 109.259 110.2191 108.4277 110.2176 104.6148 110.7458 112.8537 107.8138 110.797 108.081 106.2937 121.6177 108.4031 129.9716 121.5921 108.4718 129.9284 119.9076 120.38 119.694 119.9895 120.361 119.6494 120.0682 119.3558 120.5717 109.8618 108.5485 100.7965 112.6544 113.3027 110.9473 109.8821 108.5246 100.857 112.6153 113.3103 110.9318 120.24 119.7875 119.9724 120.1911 119.864 119.9449 119.8165 120.1177 120.0658 111.5532 111.4599 111.0835 107.7976 107.2543 107.4824 111.4658 111.6046 111.0538 107.8174 107.4444 107.2424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 20 20 15 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 34 34 35 35 6 6 36 36 37 37 5 5 38 38 39 39 13 13 18 18 13 13 17 17 16 16 40 40 16 16 41 41 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 14 14 19 19 19 15 15 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 23 3 11 24 42 43 4 12 25 44 45 7 30 31 7 30 31 8 32 33 8 32 33 16 38 39 16 38 39 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 1 3 1 3 1 3 2 4 2 4 2 4 17 18 17 18 17 18 21 40 21 40 22 41 22 41 23 46 23 46 23 47 23 47 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 22 48 22 48 21 48 21 48 -0.4101 178.6831 78.0881 -45.4974 -162.1051 -0.3164 178.7698 77.8109 -45.7235 -162.3332 -59.7624 63.654 -178.5093 177.274 -59.3096 58.527 60.6607 179.3683 -62.9873 -176.9083 -58.2007 59.4437 -170.7004 64.4334 -52.6461 66.3704 -58.4958 -175.5752 -52.6293 68.3046 -175.3566 -170.6724 -49.7385 66.6004 69.2165 -169.8497 -53.5108 53.5188 176.6993 -67.0468 172.5695 -64.25 52.0039 -67.198 55.9824 172.2363 -55.8067 -176.8273 68.7728 -174.1872 64.7923 -49.6077 64.3689 -56.6517 -171.0516 -174.2296 64.5103 -49.9153 -54.0086 -175.2687 70.3057 65.4654 -55.7947 -170.2203 56.3907 -68.6981 174.4007 -64.5923 170.3189 53.4177 179.6822 54.5934 -62.3078 -58.2053 -175.9521 66.9819 178.0544 60.3076 -56.7585 62.7367 -55.0101 -172.0761 151.891 -29.1167 -86.5704 92.4219 27.0223 -153.9853 145.3737 -35.6413 -92.9031 86.0819 21.0586 -159.9564 -134.1224 47.4443 -8.0989 173.4678 107.9862 -70.4471 -178.2121 1.7283 0.232 -179.8276 178.3868 -2.3668 -0.0499 179.1965 -0.2018 179.8432 179.8574 -0.0976 -0.1636 179.8817 -179.4007 0.6446 50.7982 171.3544 -68.8105 171.9479 -67.4959 52.3392 -61.0689 59.4873 179.3224 171.597 50.9759 -68.632 -67.2957 172.0832 52.4752 59.6392 -60.9819 179.4101 -0.0116 -179.9871 179.9433 -0.0323 0.1946 -179.8298 -179.8508 0.1248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 324 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= 17981 LenP2D= 54449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.53D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00155 0.00357 0.00486 0.00551 0.00572 0.00599 0.00708 0.00726 0.00782 0.00785 0.00893 0.00985 0.01484 0.01535 0.02003 0.02044 0.02063 0.02082 0.02089 0.02103 0.02106 0.02113 0.02115 0.02120 0.02151 0.03361 0.03738 0.03811 0.03957 0.04184 0.04233 0.04421 0.04744 0.04811 0.04876 0.04946 0.05051 0.05085 0.05181 0.05353 0.05487 0.05571 0.05597 0.05660 0.05709 0.05725 0.05789 0.05806 0.05845 0.06338 0.07094 0.07337 0.08323 0.08418 0.08942 0.09063 0.09315 0.09526 0.09904 0.10073 0.10085 0.11591 0.11661 0.12475 0.13409 0.13445 0.13525 0.13675 0.13756 0.13774 0.15369 0.15515 0.15911 0.15913 0.15978 0.15999 0.16000 0.16001 0.16002 0.16009 0.16017 0.16044 0.16051 0.18436 0.19448 0.20418 0.21985 0.21995 0.22078 0.22418 0.23484 0.23592 0.23785 0.24700 0.24798 0.25041 0.25141 0.25937 0.26510 0.27223 0.27677 0.27688 0.28018 0.28485 0.29081 0.29690 0.30818 0.30924 0.31219 0.31346 0.31617 0.31776 0.31892 0.31951 0.32215 0.32277 0.32340 0.32424 0.32440 0.32478 0.32523 0.32571 0.32658 0.32724 0.32933 0.33036 0.33112 0.33126 0.33189 0.33288 0.33592 0.33644 0.33880 0.33982 0.34068 0.34116 0.34188 0.34675 0.34982 0.35028 0.35092 0.35192 0.36655 0.37868 0.38940 0.41649 0.41698 0.45217 0.45821 0.45836 0.48012 0.49883 0.53000 0.88078 0.99037 RFO step: Lambda=-4.62857435D-08. 1 2 0.00112179 0.00000069 0.00000049 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 R55 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 2.64174 2.82817 2.64483 2.82832 2.37558 2.37494 2.80099 2.80397 2.79808 2.95114 2.94793 2.94251 2.95139 2.91433 2.09407 2.08988 2.90930 2.09056 2.09353 2.12024 2.09179 2.08767 2.12015 2.86968 2.09474 2.08953 2.86682 2.09503 2.08228 2.88502 2.11876 2.09664 2.67667 2.67959 2.67237 2.07426 2.66849 2.07078 2.89386 2.08668 2.08197 2.89381 2.08643 2.08223 2.67153 2.07135 2.67474 2.07175 2.07113 2.08572 2.09004 2.08391 2.09002 2.08577 2.08436 2.03777 2.03827 1.94411 1.96029 1.96792 1.87811 1.92079 1.90126 1.87443 1.94855 1.93969 1.98260 1.88557 1.91940 1.88637 1.90731 1.87951 1.97468 1.92338 1.89262 1.91972 1.87901 1.87081 1.94499 1.94306 1.89101 1.92106 1.90205 1.85898 1.92952 1.89076 1.93914 1.90942 1.93001 1.86322 2.03340 1.89797 1.91846 1.87147 1.87685 1.85759 2.02411 1.88136 1.93880 1.87677 1.87660 1.85857 1.97869 1.95565 1.86653 1.90361 1.89958 1.85459 2.13603 1.91725 2.22963 2.13631 1.92143 2.22515 2.10347 2.10468 2.07428 2.10736 2.08593 2.08990 2.10421 2.06459 2.11431 1.93216 1.89476 1.80708 1.94254 1.95709 1.92493 1.92891 1.89572 1.80903 1.94312 1.95618 1.92570 2.09554 2.09252 2.09511 2.09903 2.09163 2.09253 2.08592 2.09828 2.09897 1.93592 1.91565 1.93153 1.88881 1.90217 1.88862 1.91565 1.93594 1.93372 1.88847 1.88748 1.90135 -0.01551 3.10272 1.51447 -0.62266 -2.66820 -0.01293 3.10405 1.55142 -0.58500 -2.63283 -1.01157 1.14051 -3.10406 3.04504 -1.08607 0.95255 1.03591 3.12798 -1.11383 -3.02483 -0.93276 1.10861 -2.86469 1.25450 -0.77102 1.20464 -0.95936 -2.98488 -0.87247 1.22006 -3.01623 -2.90978 -0.81725 1.22965 1.24279 -2.94786 -0.90096 0.90064 3.05791 -1.18253 2.96802 -1.15790 0.88485 -1.18476 0.97252 3.01526 -1.01439 -3.13055 1.12545 -3.05399 1.11303 -0.91416 1.09328 -1.02288 -3.05007 -3.01769 1.16155 -0.86843 -0.94604 -3.04998 1.20323 1.14636 -0.95758 -2.98756 0.95103 -1.21353 3.03698 -1.14104 2.97758 0.94491 3.10143 0.93686 -1.09581 -1.00440 -3.08521 1.15063 3.11950 1.03869 -1.00865 1.08658 -0.99423 -3.04158 2.84399 -0.32255 -1.30907 1.80757 0.68262 -2.48393 2.63742 -0.53037 -1.53936 1.57605 0.45593 -2.71186 -2.52934 0.65455 -0.33724 2.84665 1.67911 -1.42019 -3.09153 0.05214 0.00849 -3.13102 3.09550 -0.05953 -0.00449 3.12366 -0.00554 -3.14131 3.13397 -0.00180 -0.00246 3.13988 -3.13022 0.01211 0.97859 3.06492 -1.13493 3.08760 -1.10926 0.97409 -1.02994 1.05638 3.13973 3.05972 0.97381 -1.14016 -1.11504 3.08223 0.96826 1.05136 -1.03455 3.13467 -0.00152 -3.13840 3.13425 -0.00263 0.00548 -3.14083 -3.13685 0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 0.00006 0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00004 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00002 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00007 0.00000 0.00004 0.00007 -0.00012 -0.00011 0.00001 -0.00010 -0.00009 0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00004 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00007 -0.00004 0.00003 -0.00005 -0.00007 -0.00005 -0.00003 0.00004 0.00007 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00008 0.00008 0.00001 0.00002 -0.00004 -0.00001 -0.00008 0.00009 -0.00003 0.00004 0.00001 -0.00005 -0.00007 0.00000 -0.00002 -0.00003 0.00003 -0.00006 0.00009 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00002 0.00002 0.00004 0.00006 -0.00005 -0.00005 -0.00001 0.00004 0.00006 0.00002 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00017 -0.00003 0.00007 -0.00011 -0.00010 0.00006 0.00003 0.00006 0.00005 -0.00009 -0.00011 0.00009 0.00001 0.00049 0.00048 0.00052 -0.00002 0.00017 0.00043 0.00038 0.00046 0.00001 -0.00003 -0.00001 0.00020 0.00017 0.00018 0.00001 -0.00002 0.00005 -0.00019 -0.00023 -0.00016 0.00026 0.00024 0.00016 0.00041 0.00039 0.00031 -0.00013 -0.00021 -0.00020 -0.00018 -0.00026 -0.00025 -0.00017 -0.00025 -0.00024 0.00011 0.00004 0.00003 0.00014 0.00007 0.00007 0.00011 0.00004 0.00004 0.00001 -0.00001 0.00007 -0.00001 -0.00003 0.00005 0.00003 0.00002 0.00009 0.00021 0.00017 0.00024 0.00020 0.00015 0.00023 0.00020 0.00015 0.00023 0.00004 0.00013 0.00001 0.00010 0.00019 0.00006 0.00012 0.00020 0.00008 -0.00005 -0.00001 -0.00011 -0.00002 0.00002 -0.00007 0.00004 0.00009 -0.00001 -0.00016 -0.00024 -0.00012 -0.00020 -0.00023 -0.00031 0.00012 0.00032 0.00015 0.00034 0.00005 0.00024 -0.00006 -0.00002 -0.00006 -0.00003 0.00002 0.00006 0.00008 0.00007 0.00005 0.00003 -0.00005 -0.00002 -0.00002 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 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0.00008 0.00002 -0.00004 0.00012 -0.00002 0.00001 0.00002 -0.00007 -0.00003 0.00009 -0.00005 -0.00009 0.00000 -0.00001 0.00009 0.00007 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00013 0.00002 0.00013 0.00000 0.00001 -0.00002 0.00010 0.00005 -0.00007 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00008 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00003 -0.00040 -0.00050 0.00050 0.00057 0.00053 0.00018 0.00014 0.00036 0.00025 0.00033 -0.00006 -0.00005 0.00000 0.00012 0.00013 0.00017 -0.00001 0.00004 0.00006 -0.00022 -0.00018 -0.00015 -0.00058 -0.00047 -0.00051 -0.00040 -0.00028 -0.00032 -0.00014 -0.00012 -0.00005 -0.00023 -0.00021 -0.00014 -0.00014 -0.00012 -0.00005 0.00007 0.00009 0.00016 0.00010 0.00013 0.00019 0.00016 0.00018 0.00024 0.00045 0.00055 0.00039 0.00040 0.00049 0.00034 0.00031 0.00040 0.00024 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0.00006 0.00002 0.00006 -0.00012 -0.00008 -0.00031 -0.00049 0.00099 0.00105 0.00104 0.00016 0.00030 0.00079 0.00064 0.00079 -0.00005 -0.00008 -0.00002 0.00032 0.00030 0.00036 0.00001 0.00001 0.00011 -0.00041 -0.00041 -0.00031 -0.00032 -0.00023 -0.00035 0.00001 0.00010 -0.00001 -0.00027 -0.00033 -0.00025 -0.00041 -0.00047 -0.00039 -0.00031 -0.00037 -0.00029 0.00018 0.00013 0.00019 0.00024 0.00020 0.00026 0.00026 0.00022 0.00028 0.00046 0.00054 0.00046 0.00039 0.00047 0.00038 0.00034 0.00042 0.00034 0.00009 0.00014 0.00008 0.00005 0.00010 0.00004 0.00016 0.00021 0.00016 0.00018 0.00030 0.00011 0.00023 0.00035 0.00016 0.00018 0.00030 0.00011 -0.00005 -0.00004 -0.00020 -0.00008 -0.00007 -0.00022 0.00000 0.00001 -0.00015 -0.00100 -0.00119 -0.00109 -0.00128 -0.00107 -0.00126 0.00071 0.00086 0.00069 0.00084 0.00065 0.00080 0.00092 0.00091 0.00075 0.00075 0.00097 0.00097 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00007 0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00004 0.00007 0.00003 0.00037 0.00058 0.00050 0.00029 0.00050 0.00042 0.00028 0.00049 0.00041 0.00103 0.00088 0.00093 0.00117 0.00102 0.00107 0.00104 0.00089 0.00094 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00005 0.00006 2.64178 2.82821 2.64479 2.82836 2.37561 2.37502 2.80114 2.80405 2.79823 2.95099 2.94781 2.94253 2.95144 2.91430 2.09409 2.08987 2.90931 2.09057 2.09354 2.12023 2.09176 2.08764 2.12015 2.86977 2.09474 2.08951 2.86692 2.09501 2.08231 2.88498 2.11874 2.09662 2.67667 2.67962 2.67239 2.07428 2.66851 2.07079 2.89382 2.08668 2.08198 2.89377 2.08645 2.08223 2.67155 2.07136 2.67476 2.07176 2.07115 2.08575 2.09002 2.08398 2.09003 2.08579 2.08440 2.03768 2.03811 1.94407 1.96008 1.96779 1.87811 1.92079 1.90119 1.87454 1.94855 1.93965 1.98256 1.88556 1.91943 1.88634 1.90730 1.87956 1.97462 1.92345 1.89270 1.91968 1.87898 1.87078 1.94489 1.94298 1.89099 1.92114 1.90208 1.85908 1.92949 1.89076 1.93904 1.90944 1.92999 1.86335 2.03337 1.89793 1.91855 1.87145 1.87680 1.85763 2.02418 1.88134 1.93886 1.87671 1.87652 1.85860 1.97863 1.95554 1.86650 1.90364 1.89961 1.85475 2.13606 1.91728 2.22957 2.13632 1.92141 2.22516 2.10355 2.10460 2.07428 2.10735 2.08593 2.08990 2.10422 2.06462 2.11427 1.93194 1.89479 1.80724 1.94258 1.95716 1.92485 1.92897 1.89577 1.80899 1.94319 1.95617 1.92556 2.09555 2.09250 2.09512 2.09902 2.09163 2.09254 2.08592 2.09828 2.09897 1.93593 1.91574 1.93152 1.88892 1.90207 1.88851 1.91570 1.93600 1.93374 1.88853 1.88737 1.90127 -0.01581 3.10223 1.51545 -0.62161 -2.66716 -0.01277 3.10436 1.55221 -0.58436 -2.63204 -1.01162 1.14043 -3.10408 3.04536 -1.08577 0.95291 1.03592 3.12799 -1.11372 -3.02524 -0.93317 1.10831 -2.86501 1.25426 -0.77136 1.20465 -0.95926 -2.98489 -0.87274 1.21973 -3.01648 -2.91019 -0.81772 1.22926 1.24248 -2.94823 -0.90126 0.90081 3.05804 -1.18234 2.96826 -1.15770 0.88511 -1.18449 0.97274 3.01554 -1.01393 -3.13001 1.12590 -3.05360 1.11350 -0.91377 1.09362 -1.02246 -3.04973 -3.01761 1.16169 -0.86835 -0.94599 -3.04989 1.20327 1.14652 -0.95737 -2.98740 0.95121 -1.21324 3.03710 -1.14081 2.97792 0.94507 3.10161 0.93716 -1.09569 -1.00445 -3.08525 1.15043 3.11943 1.03863 -1.00888 1.08658 -0.99423 -3.04173 2.84300 -0.32374 -1.31016 1.80629 0.68155 -2.48519 2.63813 -0.52950 -1.53867 1.57689 0.45657 -2.71106 -2.52842 0.65546 -0.33648 2.84740 1.68008 -1.41922 -3.09155 0.05216 0.00848 -3.13099 3.09551 -0.05959 -0.00449 3.12359 -0.00552 -3.14132 3.13395 -0.00185 -0.00246 3.13984 -3.13015 0.01215 0.97896 3.06550 -1.13443 3.08789 -1.10875 0.97451 -1.02967 1.05687 3.14013 3.06075 0.97469 -1.13923 -1.11387 3.08325 0.96933 1.05240 -1.03366 3.13561 -0.00153 -3.13843 3.13426 -0.00264 0.00549 -3.14080 -3.13681 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.006358 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273258e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 14 19 15 20 14 15 9 10 13 7 8 11 12 9 26 27 10 28 29 30 31 32 33 14 34 35 15 36 37 16 38 39 17 18 21 40 22 41 24 42 43 25 44 45 23 46 23 47 48 49 50 51 52 53 54 1.3979 1.4966 1.3996 1.4967 1.2571 1.2568 1.4822 1.4838 1.4807 1.5617 1.56 1.5571 1.5618 1.5422 1.1081 1.1059 1.5395 1.1063 1.1078 1.122 1.1069 1.1047 1.1219 1.5186 1.1085 1.1057 1.5171 1.1086 1.1019 1.5267 1.1212 1.1095 1.4164 1.418 1.4142 1.0977 1.4121 1.0958 1.5314 1.1042 1.1017 1.5313 1.1041 1.1019 1.4137 1.0961 1.4154 1.0963 1.096 1.1037 1.106 1.1028 1.106 1.1037 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 7 7 7 8 8 11 6 6 6 9 9 26 6 6 6 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 14 14 34 6 6 6 15 15 36 5 5 5 16 16 38 1 1 3 2 2 4 13 13 17 16 16 21 16 16 22 1 1 1 24 24 42 2 2 2 25 25 44 17 17 23 18 18 23 21 21 22 19 19 19 49 49 50 20 20 20 52 52 53 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 10 13 13 8 11 12 11 12 12 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 11 11 4 12 12 17 18 18 21 40 40 22 41 41 24 42 43 42 43 43 25 44 45 44 45 45 23 46 46 23 47 47 22 48 48 49 50 51 50 51 51 52 53 54 53 54 54 116.7558 116.784 111.3893 112.3164 112.7534 107.6075 110.0529 108.9342 107.397 111.6436 111.136 113.5946 108.0351 109.9736 108.0808 109.2805 107.6879 113.1408 110.2015 108.4389 109.9919 107.6593 107.1894 111.4396 111.3293 108.347 110.0685 108.9792 106.5119 110.5533 108.3326 111.1044 109.4018 110.5816 106.7545 116.5053 108.7455 109.9195 107.2273 107.5353 106.4321 115.9732 107.7938 111.085 107.531 107.5213 106.4882 113.3704 112.0504 106.9444 109.0689 108.8379 106.26 122.3853 109.8504 127.7486 122.4014 110.0896 127.4917 120.5198 120.5894 118.8474 120.7426 119.5147 119.7426 120.5621 118.2923 121.141 110.7047 108.5615 103.5381 111.2992 112.1332 110.2902 110.5186 108.617 103.6495 111.3325 112.0807 110.3343 120.0658 119.8924 120.041 120.2655 119.8414 119.8931 119.5147 120.2226 120.2622 110.9202 109.7587 110.6688 108.2206 108.9861 108.2098 109.7585 110.9213 110.794 108.2011 108.1448 108.9392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 20 20 15 15 15 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 34 34 35 35 6 6 36 36 37 37 5 5 38 38 39 39 13 13 18 18 13 13 17 17 16 16 40 40 16 16 41 41 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 17 17 46 46 18 18 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 14 14 19 19 19 15 15 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 3 11 24 42 43 4 12 25 44 45 7 30 31 7 30 31 8 32 33 8 32 33 16 38 39 16 38 39 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 1 3 1 3 1 3 2 4 2 4 2 4 17 18 17 18 17 18 21 40 21 40 22 41 22 41 23 46 23 46 23 47 23 47 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 22 48 22 48 21 48 21 -0.8885 177.7728 86.7727 -35.6759 -152.8767 -0.7407 177.8492 88.8898 -33.5181 -150.8501 -57.9589 65.3462 -177.8494 174.4677 -62.2271 54.5773 59.3535 179.22 -63.8178 -173.3098 -53.4434 63.5189 -164.1344 71.8773 -44.1761 69.0208 -54.9675 -171.021 -49.989 69.9041 -172.8172 -166.7182 -46.8251 70.4536 71.2069 -168.9001 -51.6213 51.6028 175.2054 -67.7538 170.0549 -66.3425 50.6983 -67.8816 55.721 172.7618 -58.1202 -179.3672 64.4834 -174.9808 63.7722 -52.3772 62.6402 -58.6068 -174.7562 -172.901 66.5519 -49.7572 -54.2039 -174.7511 68.9399 65.6818 -54.8653 -171.1743 54.4902 -69.5303 174.0063 -65.377 170.6026 54.1392 177.6987 53.6782 -62.7852 -57.5479 -176.7696 65.9262 178.7344 59.5127 -57.7916 62.2564 -56.9654 -174.2696 162.9489 -18.4808 -75.0043 103.566 39.111 -142.3187 151.1128 -30.3878 -88.1987 90.3007 26.1226 -155.3779 -144.9203 37.5032 -19.3223 163.1012 96.2056 -81.3708 -177.1319 2.9874 0.4863 -179.3944 177.3591 -3.4111 -0.2574 178.9724 -0.3172 -179.9838 179.5633 -0.1033 -0.1408 179.9017 -179.3485 0.6941 56.0691 175.6069 -65.0265 176.9066 -63.5557 55.811 -59.0114 60.5263 179.893 175.3092 55.7951 -65.3264 -63.8871 176.5988 55.4773 60.2387 -59.2754 179.6031 -0.0869 -179.8169 179.5793 -0.1508 0.3141 -179.956 -179.7285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2715364 0.1119613 0.0871631 -10.02125 -10.02042 -9.95134 -9.95058 -9.91872 -9.91749 -9.91528 -9.91014 -9.90465 -9.89823 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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 0.2441 -0.2263 0.5240 0.6208 -146.6522 -133.3936 -151.0114 -9.9491 -0.2458 -3.5137 -2.9665 10.2921 -7.3256 -9.9491 -0.2458 -3.5137 -56.1755 -53.5106 -2.9266 -52.4981 15.8692 -37.9858 19.6993 6.0975 2.8102 -1.2487 -10489.2533 -3908.1801 -959.2003 -134.6053 -180.2892 378.2282 23.2233 -71.3153 40.1816 -2349.3344 -2001.5819 -896.0756 -120.9693 -33.3564 149.6081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2552726 0.1063343 0.0824384 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= 286 286 287 287 288 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 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= 17727 LenP2D= 53416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-03 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= 284 284 284 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.17081350886 -1133.21921053703 -0.048397028165 -1133.52916635181 -0.309955814785 -1132.33982125072 1.189345101093 -1133.56304480910 -1.223223558378 -1133.69205844887 -0.129013639769 -1133.69379719492 -0.001738746053 -1133.69390093316 -0.000103738241 -1133.69391689230 -0.000015959141 -1133.69420190770 -0.000285015401 -1133.69420663370 -0.000004725996 -1133.69420337679 0.000003256907 -1133.69420809871 -0.000004721921 -1133.69420818835 -0.000000089638 -1133.69420818974 -0.000000001386 -1133.69420818989 -0.000000000151 -1133.69420818990 -0.000000000013 -1133.69420819 17 1.129045640787e+03 -7.154684198856e+03 2.636841547263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 9.60536576e-02 -8.90259115e-02 2.06168710e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005963031 0.003892342 -0.019410409 0.007749664 0.001401268 0.019357675 -0.021529485 -0.015176430 0.063485733 -0.028108570 -0.004471401 -0.062378177 -0.001116542 -0.008852094 0.015730585 -0.007813240 0.001467743 -0.004740557 -0.001016229 0.006110772 0.002550690 0.003402070 -0.000724057 -0.004499021 0.005297991 0.009677649 -0.007462323 0.007722217 0.007955272 -0.008793107 0.009351741 -0.010288761 -0.011822669 0.000100699 0.011729305 0.014820670 -0.005130250 0.012174408 -0.003862764 0.016975760 0.011203614 -0.052385775 0.021156954 0.004014187 0.052354039 -0.006127665 -0.003008930 0.009911995 0.000424889 -0.001851554 0.002094291 -0.005152886 0.006793128 -0.001528539 -0.007274423 -0.000148936 -0.007593069 -0.004434573 -0.006099047 0.007125487 0.007772985 -0.007825704 0.001679678 0.000785866 0.006278421 -0.007358767 0.008439544 -0.001362976 -0.005960395 0.001288580 0.005433264 0.009009550 0.004427819 -0.001825413 -0.009523323 0.001663818 -0.001634213 -0.000519874 0.000430006 -0.001906560 0.000478221 -0.000679327 -0.000643659 0.000786381 0.000128062 0.000499192 0.002651116 0.001843025 -0.003722014 0.002175145 -0.000195879 -0.003384330 -0.001159041 -0.004057467 0.001146230 0.003881893 0.000025043 -0.001892407 0.005217980 0.001924731 0.006019210 0.006452299 -0.002657662 0.000634338 0.005650938 0.005906006 -0.001647170 -0.006614239 -0.004122272 -0.003976353 -0.006612619 -0.000909169 -0.003506792 0.000383273 -0.004213692 -0.002717930 -0.002040859 -0.002033743 -0.003400467 0.005000463 -0.002722745 0.001228010 0.000376106 -0.002306221 0.002066902 0.000935855 -0.005117369 0.002125663 0.005130544 0.000178032 -0.003018950 -0.001090428 -0.001735147 -0.005086350 -0.005145071 0.003632753 -0.003933215 0.000623748 0.000913930 0.003202916 -0.003989372 0.004616217 -0.000812301 -0.003375561 0.001995109 0.002287846 -0.004536993 -0.005671765 0.002787202 0.000262707 -0.000306141 -0.001998163 0.001420262 -0.001353574 -0.006117367 -0.000430809 0.003458449 -0.000028007 0.004495455 -0.001788957 0.000932670 -0.001209018 0.063485733 0.011183896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.71171534842 -1133.71174655718 -0.000031208756 -1133.71174646844 0.000000088741 -1133.71174666128 -0.000000192840 -1133.71174670516 -0.000000043886 -1133.71174671425 -0.000000009085 -1133.71174671440 -0.000000000151 -1133.71174671442 -0.000000000017 -1133.71174671442 0.000000000000 -1133.71174671 9 1.128043587006e+03 -7.071753667026e+03 2.596018218036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800486 -18.799768 -18.758122 -18.757516 -13.986749 -10.026033 -10.025644 -9.953514 -9.953447 -9.922572 -9.921710 -9.916820 -9.911844 -9.908564 -9.902573 -9.902324 -9.901176 -9.901121 -9.900810 -9.900138 -9.894822 -9.893361 -9.892737 -9.889313 -9.887767 -1.002014 -1.001407 -0.924776 -0.924375 -0.842638 -0.771265 -0.757089 -0.707645 -0.703336 -0.690305 -0.678618 -0.667730 -0.659635 -0.654947 -0.609287 -0.583101 -0.578766 -0.565051 -0.543988 -0.537139 -0.514960 -0.500612 -0.491382 -0.470164 -0.455701 -0.450673 -0.437330 -0.435532 -0.423138 -0.421063 -0.416959 -0.412641 -0.411647 -0.405350 -0.396478 -0.391648 -0.391275 -0.383863 -0.375964 -0.371691 -0.367015 -0.363222 -0.358092 -0.352827 -0.349453 -0.345009 -0.342684 -0.339135 -0.327608 -0.323285 -0.321301 -0.315643 -0.310935 -0.306877 -0.301837 -0.295349 -0.292147 -0.289386 -0.289302 -0.280949 -0.273684 -0.268032 -0.252494 -0.252263 -0.227678 -0.220686 -0.218602 -0.213942 -0.164318 -0.043450 -0.042285 -0.033682 -0.032497 0.055609 0.055681 0.074322 0.079452 0.089978 0.097279 0.098008 0.099125 0.102245 0.104567 0.110232 0.111721 0.115112 0.122858 0.127160 0.134605 0.137047 0.141632 0.142210 0.145288 0.146352 0.152393 0.155242 0.158978 0.160364 0.161856 0.165924 0.167299 0.172176 0.174009 0.178472 0.182384 0.184017 0.187884 0.193572 0.196170 0.197068 0.198296 0.199919 0.208387 0.214659 0.219271 0.220709 0.226514 0.229101 0.235187 0.242532 0.249100 0.251383 0.254913 0.260665 0.267214 0.268588 0.270335 0.278045 0.278987 0.280952 0.289515 0.292464 0.294515 0.295968 0.306408 0.308218 0.309962 0.318426 0.324142 0.334517 0.337557 0.348028 0.349223 0.354423 0.358249 0.362005 0.365777 0.373177 0.375377 0.377693 0.381130 0.396822 0.398754 0.404600 0.408839 0.412880 0.419006 0.428434 0.437901 0.438601 0.440709 0.446686 0.453122 0.458142 0.465777 0.472230 0.484966 0.489244 0.497957 0.508279 0.519476 0.525463 0.528882 0.537054 0.547039 0.552618 0.558738 0.577600 0.587967 0.604180 0.610594 0.613526 0.625462 0.637500 0.642476 0.661603 0.673164 0.708638 0.723452 0.727363 0.737911 0.768133 0.774042 0.787499 0.805929 0.814207 0.816911 0.826719 0.834453 0.838879 0.863143 0.874874 0.882551 0.890500 0.898160 0.906176 0.910878 0.915598 0.925101 0.926591 0.936111 0.943547 0.957421 0.968728 1.002980 1.008806 1.014068 1.019845 1.026050 1.038387 1.051000 1.056948 1.069468 1.074262 1.078807 1.083562 1.085691 1.093840 1.101735 1.113149 1.117414 1.132139 1.145134 1.159361 1.171891 1.181804 1.186025 1.193950 1.219746 1.228780 1.241615 1.261426 1.267441 1.282298 1.298931 1.334927 1.351291 1.386210 1.404477 1.438305 1.497759 1.508773 1.532046 1.615599 1.679907 1.705101 1.741645 1.791585 22.334716 22.409815 22.435527 22.488413 22.491533 22.530976 22.548004 22.562692 22.609072 22.610269 22.614611 22.614904 22.640887 22.670551 22.681789 22.690580 22.695829 22.701219 22.718534 22.783182 31.556515 41.513491 41.514704 41.554335 41.582698 29.115726 29.115668 29.116838 29.116809 22.048798 15.957034 15.957124 15.959645 15.959669 15.960558 15.957152 15.957889 15.957581 15.955256 15.954212 15.955964 15.954081 15.955930 15.956237 15.955004 15.954482 15.956908 15.956898 15.956245 15.956077 2.479041 2.486286 2.807120 2.815911 1.684542 1.468149 1.435755 1.530612 1.520999 1.544791 1.429956 1.603130 1.524071 1.560150 1.597160 1.566833 1.560369 1.380034 1.464480 1.487845 1.463627 1.555353 1.692422 1.391709 1.022584 1.285839 1.135650 1.473857 1.319549 1.249618 1.394421 1.604780 1.344100 1.295745 1.491141 1.342760 1.362705 1.413290 1.540503 1.300945 1.187608 1.231601 1.321120 1.319071 1.287255 1.294848 1.241336 1.309948 1.259835 1.311773 1.298646 1.504540 1.308003 1.305953 1.184594 1.480479 1.415165 1.863591 1.763220 1.417390 1.537488 1.515888 2.314999 2.330554 2.378297 1.130502 2.363925 1.206177 1.662366 2.250295 2.257662 1.362408 1.401108 2.173446 2.182131 1.276226 1.194120 1.294487 1.295726 1.130808 1.240784 1.123337 1.144441 1.342688 1.242716 1.265738 1.281250 1.372585 1.231174 1.427730 1.490069 1.207620 1.390197 1.323714 1.100447 1.185646 1.284246 1.360847 1.157842 1.182330 1.169466 1.311179 1.336963 1.263800 1.340587 1.263098 1.377189 1.397063 1.305874 1.406646 1.405850 1.415350 1.300974 1.522349 1.616707 1.589780 1.396352 1.552368 1.386900 1.425811 1.422517 1.450166 1.437545 1.536800 1.493362 1.508586 1.373221 1.369202 1.605260 1.503889 1.320237 1.384830 1.481896 1.525049 1.685882 1.596213 1.682161 1.968511 1.816899 1.631058 1.696823 1.514833 1.862747 1.784243 2.086968 2.009151 2.012949 1.894244 2.028896 1.797744 2.109217 2.447033 1.853350 1.846970 1.913961 1.928755 2.171456 2.064188 2.001888 2.001004 2.292677 2.360891 1.993968 2.186032 2.016641 2.316994 2.436958 2.081713 1.844665 2.264474 2.257650 2.099578 2.328670 1.978843 2.096861 2.116213 2.133585 1.882260 2.010607 2.218620 2.100373 2.459754 2.025863 2.426617 2.600555 2.371891 1.985182 2.537078 2.579845 2.491060 2.416507 2.521408 2.157864 2.653835 2.585196 2.726241 2.723428 2.668405 2.614210 2.491647 2.743530 2.818037 2.633357 2.805674 2.929168 2.885597 2.859240 2.938476 2.831416 2.943653 2.819233 2.851314 2.769466 2.932561 2.874483 2.839186 2.898984 2.905104 2.890070 2.924882 2.794602 2.889601 2.818308 2.715054 2.729290 2.586542 2.629837 2.610325 2.772433 2.712769 2.736372 2.716676 2.710934 2.804211 2.651091 2.768256 2.830150 2.748961 2.885572 2.767628 2.781568 2.926881 2.719155 2.915692 2.887812 2.801326 2.927246 2.885961 2.997362 3.021776 2.912647 3.043959 3.023442 3.951121 5.047277 5.020100 5.307135 5.407271 57.407318 57.409696 57.399943 57.406623 57.406410 57.406970 57.410838 57.406409 57.406834 57.399460 57.383353 57.383164 57.401245 57.393319 57.391653 57.390327 57.387628 57.387314 57.392545 57.381259 80.072970 105.849533 105.848966 105.841335 105.837992 1.128043587006D+03 PT13315.700S 2018-03-15T05:19:29.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13235 0.85930 0.94901 0.88439 1.08939 1.14420 1.20761 0.27069 0.33229 0.38657 1.13236 0.85929 0.94974 0.88220 1.24263 0.98587 1.21140 0.46075 0.13796 0.39437 1.13242 0.85924 0.96875 0.84050 1.19054 1.15194 1.07967 0.38279 0.39952 0.22940 1.13242 0.85923 0.96913 0.83981 1.04000 1.30569 1.07579 0.34889 0.43027 0.22989 1.15955 0.83069 0.84017 0.79001 0.89216 1.05682 1.01909 0.07423 0.21498 0.20274 1.17436 0.81402 0.72164 0.50104 0.85858 0.85899 0.85766 -0.03036 -0.07487 -0.10555 1.17426 0.81409 0.71841 0.68241 0.89186 0.88311 0.89924 0.11458 0.15994 0.15262 1.17426 0.81408 0.71888 0.67394 0.86359 0.92506 0.88564 0.06713 0.22332 0.15474 1.17433 0.81415 0.72838 0.65034 0.83742 0.92441 0.86631 0.06566 0.21673 0.14261 1.17432 0.81413 0.72615 0.66458 0.91427 0.82818 0.89063 0.12546 0.11835 0.14992 1.17420 0.81403 0.71684 0.71645 0.86218 0.94020 0.89993 0.11701 0.23192 0.16202 1.17417 0.81404 0.71460 0.72467 0.94191 0.86432 0.90237 0.26165 0.08957 0.16586 1.17431 0.81409 0.72923 0.68622 0.82074 0.94423 0.87842 0.04726 0.26163 0.14207 1.17458 0.81381 0.80662 0.23581 0.86287 0.76729 0.83923 0.08164 0.09759 0.07189 1.17458 0.81382 0.80810 0.23203 0.74344 0.88514 0.84038 0.14500 0.03328 0.07478 1.17438 0.81392 0.75766 0.38331 0.87161 0.86279 0.86216 -0.04530 -0.08064 -0.06306 1.17436 0.81403 0.75217 0.53697 0.88259 0.87013 0.87773 0.13164 0.19932 0.22863 1.17435 0.81400 0.75205 0.54130 0.89215 0.87298 0.86478 0.13104 0.22817 0.10257 1.17441 0.81420 0.75224 0.59057 0.75910 0.88420 0.94694 0.09381 0.09569 0.15196 1.17441 0.81420 0.75224 0.59049 0.94772 0.70427 0.93853 0.13014 0.06722 0.14429 1.17439 0.81411 0.75561 0.50661 0.88546 0.87162 0.86417 0.13399 0.16521 0.05407 1.17439 0.81411 0.75508 0.51380 0.87709 0.86655 0.87826 0.03561 0.13188 0.18782 1.17439 0.81414 0.75501 0.52170 0.89072 0.85933 0.87182 0.15890 0.07533 0.12904 1.17420 0.81438 0.72819 0.66845 0.92728 0.89177 0.91602 0.21879 0.15299 0.19351 1.17419 0.81438 0.72810 0.66907 0.89417 0.92947 0.91158 0.15903 0.21920 0.18581 0.51190 0.27309 0.51251 0.26363 0.51350 0.26754 0.51147 0.27636 0.51610 0.29515 0.51410 0.27296 0.51182 0.25468 0.51580 0.27678 0.49203 0.20822 0.50553 0.24297 0.49244 0.20310 0.50751 0.24112 0.51467 0.28697 0.50998 0.27192 0.52088 0.23917 0.51507 0.21908 0.51182 0.26395 0.51526 0.26485 0.51169 0.26346 0.51539 0.26540 0.52014 0.25255 0.51998 0.25145 0.51999 0.24953 0.51077 0.26099 0.51113 0.26806 0.50929 0.23567 0.51105 0.26772 0.51086 0.26196 0.50909 0.23497 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255795 -0.256569 -0.234777 -0.231125 -0.080442 0.424486 -0.490515 -0.500652 -0.420332 -0.405986 -0.634775 -0.653158 -0.498202 0.248660 0.249436 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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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80049 -18.79977 -18.75812 -18.75752 -13.98675 -10.02603 -10.02564 -9.95351 -9.95345 -9.92257 -9.92171 -9.91682 -9.91184 -9.90856 -9.90257 -9.90232 -9.90118 -9.90112 -9.90081 -9.90014 -9.89482 -9.89336 -9.89274 -9.88931 -9.88777 -1.00201 -1.00141 -0.92478 -0.92437 -0.84264 -0.77127 -0.75709 -0.70764 -0.70334 -0.69031 -0.67862 -0.66773 -0.65963 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13242 0.85925 0.95150 0.90401 1.06291 1.16038 1.18724 0.25992 0.36889 0.38040 1.13243 0.85925 0.95270 0.90063 1.23831 0.97652 1.19365 0.46466 0.15789 0.39296 1.13251 0.85917 0.97199 0.86457 1.20575 1.12340 1.05353 0.40616 0.40878 0.24013 1.13251 0.85917 0.97254 0.86148 1.03083 1.30356 1.04795 0.36880 0.45110 0.23555 1.15940 0.83085 0.83017 0.75979 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0.25994 0.51612 0.25756 0.50875 0.26425 0.50715 0.27685 0.50867 0.24299 0.50711 0.27675 0.50873 0.26456 0.50868 0.24487 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266928 -0.268982 -0.266000 -0.263492 -0.077386 0.407976 -0.479654 -0.482434 -0.413758 -0.407532 -0.611485 -0.627710 -0.476396 0.246793 0.250053 0.449764 -0.449128 -0.380260 -0.262445 -0.263633 -0.221934 -0.229616 -0.246698 -0.664402 -0.662853 0.207709 0.229650 0.223231 0.203827 0.180671 0.214573 0.233392 0.197307 0.303725 0.245549 0.301589 0.250045 0.191149 0.220811 0.231300 0.264921 0.232532 0.224177 0.234513 0.223392 0.223480 0.223643 0.226312 0.227002 0.216005 0.248338 0.216142 0.226711 0.246447 0.00000 -6.25328560e-02 -1.47018959e-01 1.83910730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1589 -0.3737 0.4675 0.6192 -143.0824 -132.6834 -152.1248 -8.8871 0.9199 -4.5664 -0.4522 9.9468 -9.4946 -8.8871 0.9199 -4.5664 -75.0477 -72.9633 -1.5640 -75.1939 14.5505 -35.4634 22.3261 5.9489 -2.3886 -2.1810 -10817.2305 -4067.6416 -999.2009 -297.0408 -143.6752 309.8585 70.5185 -79.9705 83.9983 -2483.8705 -2118.9208 -946.3595 -140.7020 -26.8897 118.2552 0 -1133.7117467 4.495E-9 1.496E-5 -0.3361778,7.3951914,-7.0590136,-6.6073515,0.6839083,-3.3950158 C01 [X(C20H29N1O4)] -0.0625329 -0.147019 0.1839107 @ 0.000011993 0.000042421 -0.000017431 0.000001217 0.000009888 0.000023167 -0.000013949 -0.000010686 0.000033847 -0.000017277 -0.000009671 -0.000060499 -0.000000391 0.000015616 -0.000047350 0.000021381 0.000023428 -0.000007339 -0.000006438 -0.000023808 -0.000007979 -0.000026832 0.000009071 0.000017704 -0.000040550 0.000017725 0.000052985 0.000007370 -0.000037383 -0.000024649 0.000023044 -0.000008049 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-0.000008398 -0.000011307 -0.000003456 -0.000005156 -0.000008859 -0.000001977 -0.000010755 0.000002332 0.000000480 -0.000001543 0.000001766 -0.000004016 0.000007424 -0.000003406 -0.000007889 0.000003472 0.000004530 -0.000015685 -0.000007151 -0.000001016 -0.000012110 0.000008970 -0.000003981 0.000000084 -0.000009529 0.000002075 0.000001585 -0.000003137 0.000000105 0.000003534 -0.000006090 0.000000942 0.000011774 0.000006020 0.000000818 0.000007912 -0.000001223 0.000009465 0.000011877 0.000006307 0.000012253 -0.000008844 0.000002716 -0.000017000 -0.000002026 -0.000002554 -0.000002099 0.000004230 0.000003120 -0.000008933 318.2182999999998 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000272009 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17358.inp" -scrdir="/scratch/" chk=000272009-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 000272009 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000281 0.000074 0.069372 0.023477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.440653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.9801246894 308 716 308 94 94 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 C20H29NO4 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 0 318.2182999999998 AuxInfo=1/0/N:24,25,19,20,23,21,22,17,18,7,8,9,10,11,12,13,16,14,15,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,22.1,23.1/rA:54OOO1O1NCCCCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s6;s6;s5;s1s3s11;s2s4s12;s13;s16;s16;s1;s2;s17;s18;s21s22;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2552726 0.1063343 0.0824384 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= 17727 LenP2D= 53416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-03 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= 283 283 284 286 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.18962556761 -1133.15539253539 0.034233032225 -1133.48778361732 -0.332391081932 -1133.45525306621 0.032530551115 -1133.67051875146 -0.215265685253 -1133.71077877604 -0.040260024582 -1133.71164777161 -0.000868995573 -1133.71180841567 -0.000160644056 -1133.71184212569 -0.000033710023 -1133.71165825837 0.000183867320 -1133.71166128178 -0.000003023411 -1133.71166127876 0.000000003027 -1133.71166513242 -0.000003853662 -1133.71166560459 -0.000000472167 -1133.71166561439 -0.000000009801 -1133.71166561450 -0.000000000115 -1133.71166561461 -0.000000000108 -1133.71166561463 -0.000000000020 -1133.71166561 18 1.128043939182e+03 -7.071753941645e+03 2.596018212159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 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= 402652332 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= 680000000 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= 2.01D-14 1.00D-09 XBig12= 2.89D+02 7.89D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.38D+02 3.45D+00. 162 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 3.09D-01 5.20D-02. 162 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.50D-04 7.03D-04. 83 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.33D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.12D-12 9.81D-08. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 5.80D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 736 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.375 -22.047 224.427 10.614 16.591 195.462 392.711 -43.470 357.216 18.476 63.031 402.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10074.500S 2018-03-15T06:01:50.000+01:00 -18.80049 -18.79977 -18.75812 -18.75754 -13.98674 -10.02603 -10.02566 -9.95351 -9.95345 -9.92257 -9.92171 -9.91681 -9.91185 -9.90856 -9.90257 -9.90232 -9.90116 -9.90112 -9.90081 -9.90013 -9.89482 -9.89335 -9.89274 -9.88932 -9.88776 -1.00202 -1.00141 -0.92478 -0.92438 -0.84263 -0.77125 -0.75708 -0.70764 -0.70333 -0.69031 -0.67862 -0.66773 -0.65963 -0.65495 -0.60929 -0.58310 -0.57877 -0.56505 -0.54399 -0.53714 -0.51496 -0.50061 -0.49138 -0.47017 -0.45567 -0.45067 -0.43733 -0.43553 -0.42314 -0.42106 -0.41696 -0.41264 -0.41165 -0.40535 -0.39648 -0.39165 -0.39128 -0.38386 -0.37596 -0.37169 -0.36702 -0.36323 -0.35809 -0.35283 -0.34945 -0.34501 -0.34268 -0.33914 -0.32761 -0.32329 -0.32130 -0.31565 -0.31094 -0.30688 -0.30184 -0.29535 -0.29215 -0.28939 -0.28930 -0.28095 -0.27369 -0.26803 -0.25250 -0.25226 -0.22768 -0.22069 -0.21861 -0.21394 -0.16431 -0.04346 -0.04229 -0.03368 -0.03250 0.05561 0.05568 0.07431 0.07945 0.08997 0.09728 0.09803 0.09913 0.10224 0.10457 0.11024 0.11172 0.11511 0.12287 0.12716 0.13461 0.13705 0.14164 0.14221 0.14529 0.14634 0.15244 0.15523 0.15898 0.16037 0.16187 0.16592 0.16730 0.17218 0.17401 0.17848 0.18238 0.18402 0.18788 0.19358 0.19618 0.19707 0.19829 0.19992 0.20839 0.21465 0.21927 0.22071 0.22652 0.22910 0.23519 0.24255 0.24912 0.25139 0.25489 0.26068 0.26722 0.26860 0.27035 0.27805 0.27902 0.28097 0.28952 0.29244 0.29450 0.29594 0.30641 0.30823 0.30996 0.31842 0.32415 0.33452 0.33756 0.34803 0.34922 0.35444 0.35825 0.36200 0.36578 0.37318 0.37539 0.37770 0.38113 0.39682 0.39876 0.40459 0.40882 0.41288 0.41901 0.42845 0.43792 0.43860 0.44071 0.44667 0.45311 0.45815 0.46580 0.47223 0.48498 0.48923 0.49798 0.50831 0.51949 0.52546 0.52886 0.53705 0.54704 0.55261 0.55869 0.57762 0.58795 0.60419 0.61059 0.61352 0.62545 0.63749 0.64245 0.66161 0.67314 0.70863 0.72346 0.72736 0.73789 0.76812 0.77404 0.78750 0.80595 0.81421 0.81692 0.82674 0.83444 0.83889 0.86315 0.87488 0.88253 0.89051 0.89815 0.90618 0.91087 0.91560 0.92510 0.92660 0.93613 0.94357 0.95743 0.96873 1.00297 1.00881 1.01406 1.01984 1.02603 1.03839 1.05099 1.05695 1.06947 1.07426 1.07879 1.08357 1.08569 1.09385 1.10173 1.11315 1.11741 1.13213 1.14514 1.15936 1.17189 1.18182 1.18603 1.19395 1.21976 1.22878 1.24162 1.26144 1.26744 1.28230 1.29894 1.33493 1.35129 1.38618 1.40447 1.43833 1.49775 1.50877 1.53203 1.61560 1.67991 1.70509 1.74165 1.79159 22.33472 22.40981 22.43552 22.48842 22.49154 22.53098 22.54801 22.56270 22.60907 22.61027 22.61461 22.61491 22.64089 22.67055 22.68179 22.69059 22.69583 22.70122 22.71854 22.78319 31.55652 41.51349 41.51470 41.55433 41.58269 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266972 -0.268978 -0.266052 -0.263452 -0.077128 0.408233 -0.479849 -0.482547 -0.413785 -0.407860 -0.611646 -0.627227 -0.476645 0.246912 0.249765 0.449571 -0.449060 -0.380044 -0.262478 -0.263412 -0.221878 -0.229690 -0.246648 -0.664298 -0.662873 0.207746 0.229698 0.223264 0.203839 0.180677 0.214567 0.233471 0.197389 0.303722 0.245565 0.301482 0.249939 0.191187 0.220874 0.231260 0.264916 0.232539 0.224179 0.234448 0.223342 0.223451 0.223665 0.226278 0.226981 0.215983 0.248295 0.216123 0.226695 0.246468 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 O O N C C C C C C C C C C C C C C C C C C C C -0.266972 -0.268978 -0.266052 -0.263452 -0.077128 0.408233 -0.042405 -0.055444 -0.018541 0.023000 -0.062359 -0.075807 -0.064585 0.246912 0.249765 0.449571 -0.217799 -0.115128 0.194240 0.194378 0.001573 -0.006026 -0.020370 0.026961 0.026413 0.00000 4.70038475e-02 1.60756986e-01 1.77120186e-01 2.74374756e+02 -2.20471591e+01 2.24426848e+02 1.06141791e+01 1.65914092e+01 1.95462188e+02 -19.9854 -13.2387 -6.0495 -5.3007 0.0002 0.0005 0.0007 13.5619 18.0272 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 -19.5712 13.4597 17.5221 28.0036 34.5782 39.7695 46.4241 67.5126 71.4981 84.2111 92.7514 109.6038 132.9846 147.0812 185.0734 194.4385 203.4937 222.9144 240.6686 249.5875 262.4302 264.1892 298.9037 313.4582 317.7611 329.0874 347.1123 364.0175 381.1073 405.7324 412.5341 419.9805 456.4244 471.5395 482.2738 519.0727 566.2794 570.4681 597.2231 615.0474 631.9927 668.8615 677.5383 705.1118 735.7339 741.8790 776.9473 786.7288 797.5660 806.8257 810.1681 817.5665 824.4336 860.0782 862.6701 872.1220 901.7505 913.7348 919.3904 950.7007 981.1482 982.6618 989.9202 991.1360 996.8905 1011.1979 1014.8199 1017.9023 1022.9953 1025.6869 1038.9771 1076.8712 1083.9089 1094.3920 1096.3201 1104.8813 1118.1468 1130.6682 1135.5608 1147.8279 1155.7896 1156.4819 1169.2128 1178.6747 1180.3610 1191.0640 1204.3129 1211.7098 1231.5481 1251.8498 1269.8600 1277.5870 1278.9105 1288.1475 1309.0063 1311.9007 1327.4512 1335.5463 1340.0227 1343.5869 1355.9880 1358.2996 1360.7650 1363.2113 1380.2730 1387.1821 1389.0650 1395.9908 1432.8460 1440.1741 1447.6663 1454.0308 1456.3207 1456.3683 1460.4471 1461.8455 1463.4915 1468.4817 1475.9975 1482.1545 1483.4635 1484.5390 1485.8970 1593.9810 1614.5076 1619.9531 1632.6572 2824.8712 2831.5114 2846.1680 2981.8109 2983.0011 2984.4200 2985.5910 2988.9268 2991.9822 2992.0613 3015.7613 3028.7104 3028.9847 3037.8039 3047.0627 3049.6244 3054.4366 3073.5801 3087.1102 3087.2695 3091.1501 3092.3472 3111.6892 3117.5580 3118.3545 3121.5330 3134.5632 3145.8133 3160.3132 3.5427 4.0878 4.7104 3.5701 3.5972 4.4926 3.3827 5.2183 5.6979 4.1302 4.5224 3.8587 2.8364 2.9546 3.9396 1.8041 2.4202 1.4632 2.8543 2.0583 2.6733 2.8671 2.5598 2.3616 2.4554 3.4225 3.2387 2.0819 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