Gaussian 09 GINC-KIMIK2030 CBGUSER 000210668 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 353.74079999999975 0 1 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16433.inp" -scrdir="/scratch/" chk=000210668.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 000210668 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 15 19 20 5 8 18 13 15 16 17 8 9 13 10 11 26 27 12 28 29 12 30 31 32 33 14 15 34 35 19 36 37 20 38 39 21 22 40 41 42 43 23 44 24 45 25 46 25 47 1.7223 1.6737 1.4428 1.4413 1.3714 1.4082 1.4378 1.3692 1.3499 1.4918 1.4906 1.4008 1.482 1.4332 1.4836 1.5406 1.1142 1.1103 1.5436 1.1112 1.1091 1.5374 1.1075 1.1059 1.1079 1.1054 1.4881 1.5073 1.1215 1.1149 1.5372 1.1181 1.1137 1.5385 1.1148 1.1127 1.4064 1.4087 1.1046 1.1051 1.1048 1.1049 1.396 1.0901 1.3942 1.0933 1.3973 1.0912 1.3986 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 8 4 15 15 16 8 8 9 4 4 7 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 5 5 7 13 13 13 15 15 34 2 2 6 6 6 6 19 19 36 6 6 6 20 20 38 4 4 21 3 3 3 16 16 40 3 3 3 17 17 42 18 18 23 18 18 24 21 21 25 22 22 25 1 1 23 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 20 8 18 18 13 16 17 17 9 13 13 7 10 10 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 7 14 14 15 34 35 34 35 35 6 14 14 19 36 37 36 37 37 20 38 39 38 39 39 21 22 22 16 40 41 40 41 41 17 42 43 42 43 43 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 113.0077 110.9242 120.0683 128.9789 106.5507 122.7494 124.8061 111.6668 123.3927 106.0681 130.5274 106.4596 128.2109 125.3231 110.6934 110.4758 109.6535 110.0695 110.4217 105.4022 109.0648 110.0057 111.5119 109.6918 110.0524 106.4817 112.3355 109.2841 109.5118 109.6241 109.8088 106.0812 112.0018 109.3669 109.4972 109.4457 110.0017 106.3659 109.9933 122.0986 127.9024 111.5174 108.7898 110.931 109.3505 111.5383 104.4331 120.9694 118.1429 120.8162 109.0369 111.826 108.2281 110.4331 110.7717 106.5116 109.1022 108.2164 112.0717 110.1845 110.315 106.907 119.6063 119.4763 120.9166 110.6992 109.2305 102.3648 111.9603 112.0212 110.136 110.1675 102.5724 109.5983 112.1163 111.8847 110.1019 119.4225 120.7761 119.7944 119.4681 120.0511 120.4799 119.1389 120.3538 120.506 119.0953 120.417 120.4875 119.0251 119.0261 121.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 8 18 5 5 18 18 5 5 8 8 4 4 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 7 7 7 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 5 7 7 7 13 13 34 34 35 35 6 6 6 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 4 4 22 22 4 4 21 21 18 18 44 44 18 18 45 45 21 21 46 46 22 22 47 47 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 20 20 20 5 5 8 8 8 8 18 18 18 18 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 40 41 17 42 43 13 13 7 10 7 10 21 22 21 22 7 14 2 14 2 14 19 36 37 19 36 37 20 38 39 20 38 39 4 10 4 10 11 26 27 11 26 27 5 14 5 14 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 15 34 35 15 34 35 2 6 2 6 2 6 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 1 24 1 24 1 23 1 23 58.2814 -65.4432 177.8308 -58.5603 -178.088 64.9631 -0.6766 -178.9003 0.5653 -178.5388 178.5877 -0.5164 -143.1519 36.5111 38.9827 -141.3543 0.5243 179.7176 -8.4743 174.6569 -177.5214 5.6098 -113.839 8.5741 125.5892 56.4971 178.9101 -64.0747 113.0047 -127.1016 -9.4678 -57.0941 62.7996 -179.5666 -179.0911 0.0461 -0.2229 178.9143 -13.0257 -135.2078 109.0451 168.4053 46.2231 -69.5239 -0.1845 -179.3185 178.5722 -0.5618 162.6026 -77.0506 40.8564 -16.3444 104.0025 -138.0905 42.7139 -79.1851 165.0089 165.1334 43.2345 -72.5716 -78.9058 159.1952 43.3891 45.6528 -75.8561 167.9574 -74.8869 163.6043 47.4177 168.279 46.7701 -69.4164 -61.8607 59.6028 176.1228 59.8445 -178.6919 -62.172 176.0127 -62.5237 53.9962 100.9679 -138.3445 -24.0132 -79.9928 40.6948 155.0262 102.8922 -80.1525 -17.4666 159.4886 -132.4662 44.4891 -55.6118 66.5289 -169.1745 -178.8593 -56.7186 67.5781 63.386 -174.4732 -50.1766 56.558 170.1092 -65.6244 -62.1134 51.4378 175.7042 -179.9205 -66.3692 57.8972 -179.1649 1.7957 1.1771 -177.8623 179.5234 -0.8286 -0.8181 178.8299 -0.6519 179.7665 178.397 -1.1845 -0.0569 -179.927 -179.7034 0.4266 179.9703 -0.2213 -0.4488 179.3597 -179.6116 0.58 0.2584 -179.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102064 LenC2= 17350 LenP2D= 53020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00514 0.00547 0.00578 0.00699 0.00851 0.01031 0.01120 0.01291 0.01308 0.01413 0.01453 0.01601 0.01656 0.01763 0.02013 0.02061 0.02069 0.02111 0.02116 0.02127 0.02135 0.02138 0.02200 0.02728 0.02942 0.03187 0.03523 0.03862 0.04190 0.04261 0.04436 0.04821 0.04971 0.05049 0.05253 0.05503 0.05725 0.05868 0.06028 0.06216 0.06264 0.06354 0.06563 0.07349 0.08097 0.08109 0.08740 0.08914 0.08931 0.09017 0.09064 0.09193 0.09292 0.10259 0.10881 0.11238 0.11612 0.11743 0.12161 0.13225 0.13924 0.15864 0.15998 0.16002 0.16036 0.16437 0.17001 0.18431 0.19433 0.20081 0.22007 0.22831 0.23074 0.23623 0.23965 0.24480 0.24631 0.24999 0.25045 0.25130 0.25699 0.26577 0.27420 0.27539 0.27763 0.27925 0.28137 0.28878 0.30229 0.31576 0.31774 0.31870 0.32102 0.32162 0.32205 0.32244 0.32323 0.32490 0.32577 0.32696 0.32728 0.32829 0.32889 0.32992 0.33049 0.33119 0.33136 0.33165 0.33189 0.33244 0.33546 0.33826 0.34329 0.34454 0.34661 0.34752 0.34940 0.37731 0.38234 0.38532 0.39228 0.39999 0.40853 0.41271 0.41774 0.43618 0.44894 0.45648 0.46051 0.47150 0.47548 0.49695 0.55327 0.61179 RFO step: Lambda=-2.04613192D-07. 1 2 3 0.00172983 0.00000211 0.00000000 0.00000103 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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2.07300 2.05625 1.91625 1.88848 1.89010 1.94398 1.91434 1.90974 1.91119 1.88903 1.94454 1.90962 1.89486 1.91445 2.11892 2.07485 2.08927 1.94091 1.91952 1.84223 1.91593 1.93239 1.91164 1.94931 1.84510 1.92509 1.92643 1.90791 1.90909 2.09757 2.10933 2.07591 2.09881 2.07567 2.10870 2.08035 2.09996 2.10276 2.08006 2.10090 2.10220 2.08108 2.08203 2.12007 1.01497 -1.11114 3.11151 -1.01029 -3.10604 1.11515 -0.01433 -3.09839 0.01313 -3.06918 3.08805 0.00574 -2.69716 0.42627 0.51492 -2.64483 0.01007 -3.13861 0.00639 -3.12316 -3.09754 0.05610 -2.12464 0.00030 2.06874 0.98418 3.10912 -1.10563 2.13516 -2.06751 0.03874 -0.97207 1.10844 -3.06849 -3.11292 -0.02828 -0.00639 3.07825 -0.23114 -2.38009 1.87531 2.95514 0.80618 -1.22160 -0.00243 -3.13609 3.10035 -0.03331 2.81228 -1.38314 0.68517 -0.25994 1.82782 -2.38705 0.77830 -1.33228 2.90845 2.92223 0.81165 -1.23081 -1.32917 2.84344 0.80098 0.80576 -1.30497 2.93806 -1.30244 2.87001 0.82985 2.94345 0.83272 -1.20744 -1.11841 0.99404 3.04565 0.99664 3.10910 -1.12248 3.03796 -1.13277 0.91884 1.83860 -2.37824 -0.33132 -1.31147 0.75487 2.80179 1.79158 -1.36149 -0.30999 2.82013 -2.34041 0.78971 -1.00004 1.12815 -3.04233 -3.09147 -0.96328 1.14943 1.07491 -3.08009 -0.96738 0.98454 3.03186 -1.15078 -1.08322 0.96409 3.06464 3.11107 -1.12480 0.97575 -3.13615 0.03499 0.02375 -3.08830 -3.13946 0.00097 -0.01571 3.12472 -0.01402 -3.13927 3.09859 -0.02666 -0.00190 -3.13508 3.14088 0.00770 -3.14007 -0.00390 -0.01484 3.12133 -3.13516 0.01186 -0.00199 -3.13815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000020 0.009703 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.150033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 15 19 20 5 8 18 13 15 16 17 8 9 13 10 11 26 27 12 28 29 12 30 31 32 33 14 15 34 35 19 36 37 20 38 39 21 22 40 41 42 43 23 44 24 45 25 46 25 47 1.8229 1.7285 1.4736 1.4701 1.4057 1.4017 1.4282 1.3661 1.3723 1.4855 1.4885 1.4032 1.5107 1.4347 1.5073 1.5511 1.1058 1.1098 1.5537 1.11 1.107 1.5488 1.1087 1.1058 1.1079 1.1061 1.5146 1.5384 1.1011 1.1063 1.5397 1.1037 1.1074 1.5457 1.1081 1.0988 1.4177 1.4189 1.1109 1.102 1.102 1.1109 1.4116 1.0921 1.4087 1.0921 1.4069 1.0936 1.4094 1.0938 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 5 5 8 4 15 15 16 8 8 9 4 4 7 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 5 5 7 13 13 13 15 15 34 2 2 6 6 6 6 19 19 36 6 6 6 20 20 38 4 4 21 3 3 3 16 16 40 3 3 3 17 17 42 18 18 23 18 18 24 21 21 25 22 22 25 1 1 23 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 20 8 18 18 13 16 17 17 9 13 13 7 10 10 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 7 14 14 15 34 35 34 35 35 6 14 14 19 36 37 36 37 37 20 38 39 38 39 39 21 22 22 16 40 41 40 41 41 17 42 43 42 43 43 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 109.9809 111.2519 118.1905 130.4583 104.8015 122.1015 126.0907 111.7727 123.2637 105.7505 130.9486 106.7159 128.141 125.052 110.2802 110.5158 109.6432 111.0198 109.5352 105.7425 109.0519 110.6751 111.2884 108.779 110.2766 106.7252 111.5903 109.5462 109.6155 109.1102 109.9467 106.916 111.6664 109.3513 109.022 109.1774 110.3366 107.1777 111.4745 119.5426 128.9817 114.2642 109.4013 108.7561 105.8156 110.7697 107.6039 123.4108 118.7811 117.8048 109.7942 108.1997 108.2868 111.3836 109.6825 109.4283 109.4956 108.2328 111.4128 109.4199 108.5713 109.6885 121.4016 118.8856 119.7049 111.2002 109.9834 105.5519 109.774 110.7208 109.5296 111.6929 105.717 110.3074 110.3696 109.3089 109.3818 120.1824 120.8573 118.9393 120.252 118.9263 120.8216 119.2032 120.3145 120.4757 119.1866 120.3688 120.4428 119.2444 119.2974 121.4575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 20 20 20 19 19 19 8 18 5 5 18 18 5 5 8 8 4 4 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 7 7 7 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 5 7 7 7 13 13 34 34 35 35 6 6 6 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 4 4 22 22 4 4 21 21 18 18 44 44 18 18 45 45 21 21 46 46 22 22 47 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 19 20 20 20 5 5 8 8 8 8 18 18 18 18 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 40 41 17 42 43 13 13 7 10 7 10 21 22 21 22 7 14 2 14 2 14 19 36 37 19 36 37 20 38 39 20 38 39 4 10 4 10 11 26 27 11 26 27 5 14 5 14 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 15 34 35 15 34 35 2 6 2 6 2 6 3 40 41 3 40 41 3 40 41 3 42 43 3 42 43 3 42 43 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 1 24 1 24 1 23 1 58.1395 -63.6746 178.2631 -57.8729 -177.9458 63.9071 -0.7711 -177.5252 0.7242 -175.9075 176.9635 0.3319 -154.5461 24.4311 29.4309 -151.5919 0.5241 -179.8452 0.3731 -178.9594 -177.2903 3.3772 -121.5573 0.1946 118.7114 56.4096 178.1616 -63.3216 122.1622 -118.63 2.047 -55.7065 63.5013 -175.8217 -178.3728 -1.6087 -0.3713 176.3928 -13.2666 -136.3983 107.4243 169.2804 46.1487 -70.0287 -0.1017 -179.6884 177.6857 -1.901 161.1828 -79.191 39.3091 -14.8757 104.7506 -136.7494 44.599 -76.3394 166.6399 167.4363 46.4979 -70.5228 -76.1565 162.9051 45.8844 46.1373 -74.8035 168.3129 -74.6567 164.4025 47.5189 168.6213 47.6805 -69.2031 -64.0587 56.9833 174.5241 57.1335 178.1756 -64.2836 174.0914 -64.8665 52.6743 105.2611 -136.3339 -19.0618 -75.1809 43.224 160.4961 102.4712 -78.1646 -17.9527 161.4115 -134.2874 45.0769 -57.2992 64.6367 -174.3121 -177.1281 -55.1922 65.8591 61.5765 -176.4876 -55.4363 56.4049 173.707 -65.9491 -62.0679 55.2342 175.5781 178.2424 -64.4555 55.8883 -179.6833 2.0009 1.3477 -176.968 -179.8829 0.0456 -0.888 179.0405 -0.7975 -179.8668 177.5504 -1.5189 -0.1128 -179.6318 179.9601 0.4411 -179.9155 -0.2202 -0.8478 178.8475 -179.6296 0.6753 -0.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.74079999999975 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.331912 0.000000 8.941427 5.067823 0.000000 5.927362 5.619970 5.444263 0.000000 6.723867 4.792098 4.790903 1.371403 0.000000 9.714144 2.636117 2.842574 4.754754 3.677430 0.000000 8.124341 3.973295 5.744053 2.250123 2.295764 4.210249 0.000000 6.896925 5.254906 6.009435 1.408212 2.289807 5.056836 1.400776 0.000000 9.432981 3.752825 6.615281 3.679222 3.745179 4.865832 1.481950 2.538380 0.000000 6.956231 6.329348 7.103716 2.601712 3.730093 6.387372 2.562531 1.483635 3.074338 0.000000 9.445889 4.995261 7.403960 4.208419 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6.763380 5.954994 8.023198 7.351082 8.259919 3.066858 3.028238 6.105521 6.071562 5.225919 5.264844 5.290380 6.508256 0.000000 9.066379 3.631360 5.168276 3.921820 2.574438 2.716439 3.497484 4.361150 4.390824 5.838865 5.835894 6.290460 2.143687 1.106299 2.190312 4.156328 2.762578 4.964211 5.122877 4.104415 6.275856 4.996928 7.375706 6.317877 7.377094 4.349774 4.468271 6.431726 6.357990 6.161878 6.572961 6.235629 7.384172 1.781364 0.000000 11.728470 2.498569 3.448188 6.549993 5.642505 2.109212 5.512732 6.512586 5.671599 7.672732 6.740960 7.895186 4.906147 4.093335 2.561976 1.103663 3.403320 7.656792 2.197287 3.870195 8.485766 8.168787 9.673180 9.389126 10.066519 4.799126 6.241838 7.703799 8.618395 6.426409 7.269187 8.351525 8.740332 4.582948 4.546869 0.000000 11.373483 3.843996 2.755410 6.821097 5.741178 2.113149 6.304654 7.144085 6.816841 8.452755 7.976749 8.930607 5.358072 4.471405 3.193183 1.107445 2.720279 7.715315 2.178499 3.279260 8.638897 7.941597 9.666082 9.039713 9.833866 6.115740 7.354621 8.503918 9.275463 7.703709 8.640609 9.337540 9.839564 5.165418 4.495891 1.804885 0.000000 9.285481 4.735211 2.767715 5.364428 4.161180 2.115615 5.575834 6.118134 6.571702 7.555407 7.784254 8.342589 4.312400 3.680610 3.231804 2.721987 1.108132 5.986266 3.293385 2.180846 7.062610 5.874593 7.921365 6.874004 7.824990 6.249004 7.052583 7.731109 8.145092 7.671278 8.640924 8.627494 9.325906 4.636054 3.221200 3.717581 2.508842 0.000000 8.016283 4.423439 3.427019 3.604413 2.360479 2.148832 4.002635 4.422627 5.194069 5.889234 6.369833 6.738098 2.694780 2.501490 2.699699 3.423661 1.098849 4.308202 3.869622 2.162983 5.477275 4.298085 6.435909 5.459523 6.413327 5.115111 5.667706 6.171131 6.410260 6.369734 7.294013 6.968990 7.741701 3.574477 2.113746 4.240265 3.737147 1.804414 0.000000 10.188417 4.040008 2.127124 5.614124 5.118121 2.764833 5.112145 5.638741 5.544388 6.594854 6.197325 7.130178 4.763436 4.709437 3.540029 2.182262 3.307277 6.472423 1.110906 2.696035 6.968862 7.173378 8.058746 8.228941 8.618221 4.902254 6.446792 6.308985 7.521648 5.575059 6.934309 7.839187 7.826705 5.501996 5.228972 2.509082 3.097381 3.987966 4.096130 0.000000 11.332480 4.901134 2.063179 7.154798 6.475254 3.435219 6.749337 7.332857 7.182215 8.365474 7.938616 8.912529 6.188371 5.824100 4.494443 2.187642 3.868185 7.922470 1.101964 3.335812 8.478665 8.423734 9.456659 9.398973 9.869318 6.453921 7.997684 8.091288 9.262254 7.338757 8.622858 9.581571 9.627255 6.606906 6.131717 2.586589 2.496449 4.076916 4.899693 1.807459 0.000000 7.595124 6.053821 2.062373 4.709521 4.042081 3.435621 5.612965 5.621953 6.812016 6.827866 7.634448 7.939264 4.670443 4.840315 4.544694 3.856705 2.188443 4.897920 3.338047 1.101985 5.602105 4.916127 6.258495 5.642771 6.265591 6.673550 7.553875 6.713411 7.328354 7.297244 8.639691 8.436238 8.765005 5.938389 4.638609 4.898224 4.057583 2.491504 2.533588 3.684890 4.114589 0.000000 7.788066 4.905650 2.128111 3.720982 3.258264 2.770550 4.194845 4.277834 5.255009 5.409335 5.961886 6.392201 3.559726 3.977806 3.584215 3.307541 2.181433 4.272900 2.701873 1.110854 4.885244 4.789427 5.855576 5.767926 6.229989 5.081839 6.115201 5.231562 6.084716 5.543303 6.949261 6.992811 7.183578 5.020739 4.192864 4.108064 3.982673 3.095321 2.465822 2.509336 3.687695 1.805786 0.000000 4.956733 7.894978 6.991550 2.736765 4.062464 6.922803 4.254032 2.909238 5.290716 2.611126 4.977019 4.127858 4.757617 6.233955 6.851776 7.882377 6.445448 2.188791 7.401637 5.889743 1.092081 3.448650 2.162630 3.922649 3.415389 5.992399 6.016575 2.242111 2.430602 4.795482 5.995870 4.711638 4.443329 6.859256 6.601973 8.362424 8.716021 7.417059 5.856537 6.724422 8.334859 5.933840 4.931879 0.000000 4.977271 7.295070 6.476005 2.653494 2.482773 5.709656 4.537900 3.982006 6.012635 5.043963 6.762741 6.258205 3.771336 4.630010 5.733053 7.042777 4.740314 2.169151 7.184929 5.008918 3.435827 1.092130 3.922688 2.180266 3.428302 6.597744 6.286263 5.540707 4.869974 7.026406 7.767019 6.221036 7.134626 5.330063 4.215162 7.770399 7.443870 5.269829 3.713571 7.091234 8.237238 4.749663 4.763280 4.344545 0.000000 2.924870 10.167467 8.433958 4.656626 5.822573 8.817481 6.575961 5.222014 7.713266 4.924389 7.410805 6.385014 6.831450 8.242577 8.939506 9.762307 8.021799 3.445250 9.162074 7.326303 2.178707 3.924214 1.093596 3.445771 2.176221 8.443950 8.349573 4.610396 4.358189 7.254809 8.391208 6.809472 6.547413 8.938616 8.371590 10.402059 10.458646 8.824665 7.385432 8.625270 10.038059 7.011380 6.550719 2.492137 5.016206 0.000000 2.927917 9.726657 8.003209 4.626518 4.871274 7.907942 6.786780 5.909774 8.251364 6.570823 8.736763 7.957938 6.206069 7.127215 8.128495 9.101139 6.729904 3.445253 8.985730 6.632628 3.924991 2.176810 3.445376 1.093757 2.178224 8.907331 8.576059 6.867787 6.091260 8.909689 9.763550 7.960746 8.630404 7.851215 6.671247 9.939161 9.425585 7.113718 5.838740 8.914476 9.952814 6.028883 6.421560 5.016289 2.521212 4.345722 0.000000 0.2614257 0.1050787 0.0832349 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102064 LenC2= 17184 LenP2D= 52408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1832.96647905311 -1833.03018688848 -0.063707835370 -1833.25796638927 -0.227779500783 -1833.22781001712 0.030156372145 -1833.32595491196 -0.098144894842 -1833.33110422902 -0.005149317051 -1833.33138799109 -0.000283762078 -1833.33148681672 -0.000098825627 -1833.33150330045 -0.000016483735 -1833.33199689600 -0.000493595541 -1833.33200320494 -0.000006308944 -1833.33199726336 0.000005941582 -1833.33200605594 -0.000008792583 -1833.33200629252 -0.000000236583 -1833.33200629627 -0.000000003743 -1833.33200629690 -0.000000000636 -1833.33200629689 0.000000000008 -1833.33200629693 -0.000000000035 -1833.33200630 18 1.826968116762e+03 -9.259406348110e+03 3.123674821310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -9.00123991e-01 -2.31362755e-01 -9.67710343e-02 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 17 16 8 7 7 7 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 -0.041149325 0.017937090 -0.014887319 0.021391750 -0.022838112 0.026617411 -0.004534584 0.020662225 0.001975828 -0.010466230 -0.009568380 0.011680196 0.017261348 0.011543527 -0.016333132 -0.009782334 0.020562398 -0.003703410 -0.005545712 0.009760224 -0.007236092 0.005734257 0.008794674 -0.006289733 0.013691457 -0.006505193 0.007932850 -0.011665474 -0.001747477 0.002870387 0.002659546 -0.003332869 0.005979798 -0.003135715 -0.005650844 0.001064263 -0.023098718 -0.004536054 -0.000373530 0.005989509 -0.008931093 -0.022913426 0.008369056 -0.002614352 -0.005477224 0.011629668 0.000105685 0.005343265 -0.000253965 -0.003738264 -0.012398316 0.015350135 -0.007027603 0.004645366 0.005068903 0.006854509 0.003586563 -0.004863988 0.005407833 -0.007284248 0.002863255 -0.002917074 0.004875109 0.010206201 -0.002190329 -0.002596916 -0.004420679 -0.000058789 0.006056323 0.001094338 0.001609942 -0.006545433 0.020223454 -0.008884748 0.007597348 -0.002868312 -0.002255409 -0.002841445 -0.000176673 -0.000941117 0.000922006 -0.000510647 -0.002210431 0.000934889 0.000132937 0.000756180 0.001006261 -0.001251966 0.001177321 -0.000042941 -0.000042651 -0.000422282 0.000008884 0.000673540 0.000434507 -0.000686916 -0.000879329 0.000361368 0.000511339 -0.002550846 0.012400257 0.005553948 -0.003495217 0.000727593 0.004380246 -0.008206586 -0.001028316 -0.009345661 -0.005483060 -0.000648256 0.000385766 -0.002235265 -0.000828634 0.004679202 0.002110749 0.002554075 0.009027356 0.001872281 -0.005518767 0.002898655 0.004071859 -0.006137305 0.002987297 -0.001351003 -0.006507275 -0.004033576 -0.001318514 -0.005193828 -0.002837569 0.000654229 0.000046670 0.001414141 0.000653074 -0.000681776 0.001697395 -0.001587292 0.000793406 0.000651579 -0.000827462 0.000425090 -0.001456784 0.041149325 0.008640104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1833.34956590897 -1833.34960539887 -0.000039489897 -1833.34960468209 0.000000716778 -1833.34960566586 -0.000000983768 -1833.34960579399 -0.000000128131 -1833.34960581487 -0.000000020881 -1833.34960581601 -0.000000001139 -1833.34960581607 -0.000000000057 -1833.34960581602 0.000000000048 -1833.34960582 9 1.826158649394e+03 -9.182098984788e+03 3.085355200314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74383 1.22402 0.97459 1.01038 1.08811 0.92795 1.78748 1.79963 1.80042 0.22851 0.22802 0.22752 0.72893 0.87859 0.89338 0.67244 0.92255 0.91716 0.74103 1.22738 0.97738 1.00938 1.05681 0.89650 1.79522 1.80367 1.79722 0.21265 0.21103 0.21230 0.64051 0.75436 0.66727 0.62014 0.80876 0.64534 1.13243 0.85934 0.95047 0.90033 1.14991 1.11238 1.13870 0.32461 0.36071 0.31171 1.15925 0.83088 0.82777 0.77444 0.94738 1.05946 1.04723 0.11106 0.28749 0.27446 1.15999 0.82999 0.89499 0.86159 0.80742 1.02219 1.00964 -0.02772 0.28961 0.27427 1.15924 0.83105 0.82826 0.67494 1.04827 0.96533 1.04663 0.23953 0.01493 0.22699 1.17429 0.81381 0.74341 0.46934 0.89260 0.86305 0.86357 -0.03943 0.10183 0.06431 1.17433 0.81397 0.75251 0.35171 0.93808 0.81454 0.82392 -0.04524 0.06641 0.06028 1.17423 0.81419 0.72060 0.65707 0.91175 0.89458 0.87825 0.16576 0.16013 0.13151 1.17424 0.81420 0.72248 0.63855 0.89929 0.87931 0.90405 0.16854 0.11156 0.17193 1.17430 0.81426 0.72220 0.63475 0.85555 0.91626 0.88197 0.06055 0.21240 0.14609 1.17430 0.81424 0.72135 0.64548 0.87644 0.86743 0.90819 0.09473 0.13395 0.18628 1.17436 0.81389 0.76030 0.39275 0.88235 0.84137 0.85217 -0.11194 0.14029 0.13946 1.17421 0.81411 0.72082 0.71359 0.87312 0.93123 0.89522 0.05820 0.26859 0.11242 1.17462 0.81401 0.76795 0.56813 0.81491 0.83532 0.83302 0.17437 0.08115 0.15483 1.17429 0.81418 0.73561 0.61683 0.88448 0.89041 0.87520 0.11543 0.12144 0.13418 1.17429 0.81415 0.73383 0.64572 0.86901 0.90524 0.87558 0.11608 0.13689 0.12468 1.17435 0.81412 0.76541 0.31254 0.83793 0.82679 0.91973 -0.08550 0.18157 -0.15671 1.17441 0.81418 0.74639 0.60218 0.84325 0.88897 0.85537 0.10843 0.15751 0.10936 1.17441 0.81417 0.74695 0.60051 0.86364 0.87189 0.85124 0.10738 0.15143 0.11640 1.17434 0.81408 0.75218 0.53585 0.89653 0.80603 0.92601 0.03533 0.21531 0.17235 1.17436 0.81406 0.75409 0.54705 0.93641 0.79005 0.89350 0.14588 0.19728 0.12067 1.17437 0.81408 0.75222 0.53488 0.93068 0.79231 0.89566 0.14009 0.17922 -0.00188 1.17438 0.81409 0.75342 0.52928 0.88921 0.79769 0.92930 -0.06152 0.21421 0.15099 1.17449 0.81400 0.74988 0.65089 0.79623 0.82428 0.91497 -0.01838 0.20260 0.01241 0.50703 0.23156 0.51131 0.27145 0.51179 0.27359 0.51097 0.23993 0.51311 0.27965 0.51445 0.27089 0.51288 0.27287 0.51455 0.27312 0.50666 0.22640 0.50817 0.25378 0.49998 0.24262 0.51081 0.25831 0.51160 0.25503 0.50826 0.21227 0.51181 0.28169 0.51464 0.25916 0.51448 0.25969 0.51147 0.28124 0.51580 0.23290 0.50928 0.20538 0.51130 0.23225 0.51102 0.23094 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 Cl S O N N N 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 -0.053501 -0.076954 -0.240590 -0.319427 -0.121971 -0.035176 0.053234 0.249475 -0.508077 -0.484162 -0.418332 -0.422375 0.114989 -0.561506 -0.218312 -0.362041 -0.395471 0.409764 -0.300051 -0.298013 -0.328011 -0.373354 -0.211629 -0.191055 -0.121387 0.261410 0.217246 0.214628 0.249102 0.207233 0.214664 0.214249 0.212330 0.266935 0.238053 0.257396 0.230886 0.233375 0.279466 0.206500 0.226207 0.225828 0.207291 0.251302 0.285339 0.256455 0.258038 0.00000 -7.26361475e-01 -3.68180063e-01 1.36805286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8462 -0.9358 0.3477 2.0989 -183.1078 -163.7453 -156.3397 14.9574 -13.7568 -3.7939 -15.3769 3.9856 11.3912 14.9574 -13.7568 -3.7939 -57.4358 33.6622 223.8015 -8.8945 75.8942 118.6034 11.1156 45.8820 82.7433 8.7377 -11118.0306 -4224.2067 -2572.6327 316.5374 -1883.7769 -156.9524 374.1774 -1480.4383 421.7582 -2397.9833 -2244.9624 -1100.6956 240.0085 -518.9953 -0.1044 0 -1833.3496058 6.555E-9 3.706E-5 -11.4323195,2.9632091,8.4691103,11.1204453,-10.2278706,-2.82065 C01 [X(C19H22Cl1N3O1S1)] -0.7263615 -0.3681801 0.1368053 @ -0.000038928 0.000036411 0.000005664 -0.000029067 0.000040346 -0.000067290 0.000068844 0.000002401 0.000040184 -0.000034063 -0.000006326 0.000045376 0.000026447 -0.000000782 -0.000049292 -0.000009025 -0.000204486 0.000064803 0.000028926 -0.000048306 0.000002442 -0.000014126 -0.000004781 0.000033681 0.000004316 0.000000738 -0.000037724 0.000010911 -0.000014586 -0.000021473 0.000015561 -0.000015090 -0.000015315 -0.000036808 -0.000022686 0.000000904 -0.000003839 0.000103263 -0.000043456 -0.000043209 -0.000058578 0.000033123 -0.000014628 0.000153511 0.000007468 0.000021037 -0.000007221 -0.000015204 0.000041444 0.000008824 0.000012542 0.000001371 0.000015042 -0.000042594 -0.000023964 -0.000014283 0.000005282 -0.000045519 -0.000053944 -0.000048676 -0.000014613 0.000008182 0.000010436 0.000001969 0.000005636 0.000047372 -0.000066818 0.000034422 0.000002353 -0.000076757 0.000050740 -0.000026134 0.000161971 -0.000052399 0.000069674 -0.000009523 -0.000006727 0.000006547 -0.000009473 0.000002232 -0.000021767 0.000008756 0.000002534 0.000015165 0.000003368 0.000012834 0.000000953 -0.000002696 -0.000001540 -0.000011986 -0.000003714 0.000004501 -0.000005995 -0.000006311 0.000009291 -0.000012385 0.000007392 -0.000006932 -0.000014979 -0.000011514 -0.000014562 -0.000010964 0.000024543 -0.000008994 -0.000015168 0.000012458 -0.000010461 0.000004712 0.000015360 -0.000017021 0.000000354 -0.000009608 0.000005870 -0.000007119 -0.000019329 0.000004689 0.000002773 0.000015026 -0.000004650 -0.000008052 0.000014306 -0.000005888 0.000009200 -0.000000326 0.000011417 0.000016626 0.000024975 0.000011786 0.000003134 0.000009413 0.000018389 0.000000146 -0.000004093 0.000011260 0.000003545 0.000013367 0.000012203 0.000002817 -0.000003808 0.000013723 0.000028295 353.74079999999975 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000210668 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.74079999999975 0 1 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22180.inp" -scrdir="/scratch/" chk=000210668-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 000210668 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000082 0.088647 0.025071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.506842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2437.2355132781 310 712 310 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.74079999999975 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.631352 0.000000 9.435044 5.252705 0.000000 6.061665 5.784815 5.794584 0.000000 6.822247 4.933918 5.102585 1.405687 0.000000 9.878844 2.735485 2.898353 4.819545 3.731826 0.000000 8.274493 4.099525 5.985087 2.250596 2.315091 4.231609 0.000000 7.065453 5.406995 6.310069 1.401657 2.317096 5.094310 1.403244 0.000000 9.623103 3.845111 6.824153 3.705501 3.790979 4.886874 1.510654 2.564484 0.000000 7.172831 6.505827 7.451082 2.616516 3.781177 6.454849 2.582728 1.507287 3.097827 0.000000 9.662291 5.122089 7.630731 4.226707 4.756350 6.111533 2.512454 2.848041 1.551124 2.567064 0.000000 8.645778 6.356747 8.296318 3.838262 4.725129 6.945956 2.858311 2.492982 2.563740 1.553742 1.548801 0.000000 8.095598 3.750042 5.215244 2.196206 1.366090 3.246142 1.434719 2.262855 2.679813 3.727884 3.914219 4.247835 0.000000 9.289243 2.813273 5.089090 3.643563 2.490089 2.493830 2.662015 3.748919 3.377970 5.168269 4.848457 5.465112 1.514583 0.000000 10.145982 1.728452 4.174271 4.553129 3.494452 1.372287 3.421827 4.552395 3.838720 5.886528 5.209594 6.129102 2.564274 1.538361 0.000000 10.914064 3.118919 2.486662 6.072241 5.109070 1.485464 5.408482 6.256673 5.857194 7.500623 6.944520 7.934311 4.616272 3.892214 2.501272 0.000000 8.760910 4.152263 2.496063 4.409707 3.278145 1.488522 4.555841 5.078204 5.575971 6.492603 6.726763 7.279001 3.374781 2.971865 2.550572 2.462242 0.000000 4.633739 7.132852 6.328490 1.428193 2.431559 5.848628 3.656193 2.569501 5.064227 3.260806 5.377216 4.704355 3.542988 4.893994 5.792421 7.049081 5.140764 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6.223479 7.515485 6.644885 3.537814 7.181942 6.293889 3.136141 4.946777 4.359007 5.800964 5.543181 4.393270 4.460099 0.000000 6.510269 7.444728 8.186175 2.866944 4.156430 7.249318 3.388398 2.169992 4.014700 1.106973 3.518027 2.198093 4.354481 5.826279 6.710706 8.373513 7.126178 3.090761 8.261272 7.031494 2.871075 4.297679 3.959835 5.093803 4.936121 4.999109 4.426918 1.778981 0.000000 9.659595 5.156026 7.131004 4.392012 4.964127 5.968952 2.895099 3.094963 2.187697 2.778136 1.108728 2.180008 4.208395 5.155002 5.250972 6.625430 6.587933 5.473583 6.540250 6.512686 5.554859 6.780614 6.899808 7.919751 7.954032 2.459433 3.087623 2.701661 3.831037 0.000000 10.677158 5.466929 8.504731 5.287915 5.752767 6.857144 3.456536 3.909642 2.186407 3.521343 1.105792 2.188627 4.803801 5.552963 5.851389 7.610846 7.611486 6.440252 7.814712 7.826062 6.658427 7.643304 7.991516 8.829835 8.964685 2.609838 2.433538 3.864875 4.360170 1.779191 0.000000 8.828831 6.590359 8.908218 4.078401 4.855735 7.293392 3.085467 2.857191 2.774557 2.186822 2.180230 1.107850 4.356960 5.485710 6.358030 8.396462 7.614920 4.936608 8.606112 7.872804 5.155623 6.015881 6.350299 7.069787 7.195714 3.832751 2.726308 3.082728 2.453539 3.092337 2.548600 0.000000 8.994049 7.262635 9.076350 4.732066 5.733964 7.907430 3.923880 3.439680 3.521923 2.181257 2.193857 1.106108 5.319659 6.545061 7.129440 8.811690 8.244994 5.420725 8.742954 8.193996 5.209785 6.708156 6.345056 7.626622 7.451989 4.368570 3.888035 2.423578 2.584747 2.550055 2.487360 1.781746 0.000000 10.033812 2.737909 6.083074 4.282171 3.286284 3.343219 2.894650 4.137355 3.194664 5.422235 4.741289 5.429945 2.148135 1.101141 2.121889 4.604835 4.016012 5.587208 5.642053 5.191125 6.763379 5.954993 8.023198 7.351082 8.259919 3.066858 3.028238 6.105521 6.071562 5.225919 5.264845 5.290380 6.508256 0.000000 9.066379 3.631360 5.168277 3.921820 2.574438 2.716439 3.497485 4.361151 4.390824 5.838865 5.835894 6.290461 2.143687 1.106299 2.190313 4.156329 2.762579 4.964211 5.122877 4.104416 6.275856 4.996928 7.375706 6.317878 7.377094 4.349774 4.468271 6.431726 6.357991 6.161878 6.572961 6.235629 7.384172 1.781363 0.000000 11.728470 2.498569 3.448188 6.549993 5.642505 2.109213 5.512732 6.512586 5.671599 7.672731 6.740961 7.895186 4.906147 4.093335 2.561975 1.103663 3.403320 7.656792 2.197287 3.870196 8.485765 8.168787 9.673180 9.389126 10.066519 4.799126 6.241838 7.703799 8.618395 6.426409 7.269186 8.351525 8.740332 4.582948 4.546870 0.000000 11.373482 3.843996 2.755410 6.821096 5.741178 2.113149 6.304653 7.144085 6.816841 8.452755 7.976750 8.930607 5.358071 4.471405 3.193183 1.107445 2.720278 7.715315 2.178499 3.279260 8.638896 7.941596 9.666082 9.039712 9.833866 6.115739 7.354621 8.503918 9.275463 7.703709 8.640609 9.337539 9.839564 5.165417 4.495891 1.804886 0.000000 9.285481 4.735212 2.767715 5.364428 4.161180 2.115615 5.575834 6.118134 6.571702 7.555407 7.784255 8.342590 4.312401 3.680611 3.231804 2.721988 1.108131 5.986266 3.293385 2.180846 7.062609 5.874592 7.921365 6.874004 7.824990 6.249004 7.052584 7.731109 8.145092 7.671277 8.640924 8.627494 9.325906 4.636054 3.221201 3.717581 2.508842 0.000000 8.016283 4.423439 3.427019 3.604413 2.360479 2.148832 4.002636 4.422628 5.194069 5.889234 6.369834 6.738099 2.694781 2.501490 2.699699 3.423661 1.098850 4.308203 3.869622 2.162982 5.477275 4.298085 6.435909 5.459523 6.413327 5.115112 5.667707 6.171132 6.410261 6.369734 7.294014 6.968991 7.741701 3.574477 2.113747 4.240265 3.737146 1.804413 0.000000 10.188416 4.040009 2.127124 5.614124 5.118122 2.764834 5.112145 5.638741 5.544388 6.594854 6.197325 7.130178 4.763436 4.709437 3.540029 2.182263 3.307277 6.472423 1.110907 2.696036 6.968861 7.173378 8.058746 8.228941 8.618221 4.902254 6.446793 6.308985 7.521648 5.575059 6.934309 7.839187 7.826705 5.501996 5.228973 2.509083 3.097382 3.987967 4.096130 0.000000 11.332480 4.901134 2.063179 7.154798 6.475254 3.435219 6.749337 7.332858 7.182215 8.365474 7.938617 8.912529 6.188371 5.824100 4.494442 2.187643 3.868185 7.922470 1.101964 3.335812 8.478665 8.423734 9.456659 9.398973 9.869317 6.453921 7.997685 8.091288 9.262255 7.338757 8.622858 9.581571 9.627255 6.606907 6.131718 2.586589 2.496449 4.076917 4.899694 1.807459 0.000000 7.595124 6.053821 2.062373 4.709521 4.042082 3.435621 5.612965 5.621953 6.812016 6.827866 7.634449 7.939265 4.670444 4.840316 4.544694 3.856705 2.188444 4.897921 3.338047 1.101985 5.602105 4.916127 6.258495 5.642771 6.265591 6.673550 7.553876 6.713411 7.328355 7.297244 8.639691 8.436238 8.765005 5.938389 4.638610 4.898224 4.057582 2.491503 2.533588 3.684890 4.114590 0.000000 7.788065 4.905650 2.128111 3.720981 3.258264 2.770550 4.194844 4.277834 5.255009 5.409334 5.961886 6.392201 3.559726 3.977806 3.584215 3.307541 2.181434 4.272900 2.701873 1.110854 4.885243 4.789427 5.855576 5.767925 6.229988 5.081839 6.115201 5.231562 6.084716 5.543302 6.949261 6.992810 7.183577 5.020739 4.192865 4.108064 3.982674 3.095321 2.465822 2.509336 3.687696 1.805786 0.000000 4.956733 7.894978 6.991550 2.736765 4.062464 6.922803 4.254031 2.909238 5.290716 2.611126 4.977018 4.127858 4.757617 6.233955 6.851777 7.882377 6.445449 2.188791 7.401637 5.889743 1.092081 3.448651 2.162630 3.922649 3.415390 5.992399 6.016576 2.242110 2.430602 4.795482 5.995870 4.711638 4.443328 6.859256 6.601974 8.362424 8.716021 7.417059 5.856537 6.724422 8.334859 5.933841 4.931879 0.000000 4.977271 7.295070 6.476005 2.653494 2.482772 5.709656 4.537900 3.982006 6.012634 5.043962 6.762740 6.258204 3.771336 4.630010 5.733053 7.042777 4.740315 2.169151 7.184929 5.008918 3.435827 1.092129 3.922688 2.180266 3.428301 6.597743 6.286263 5.540707 4.869974 7.026405 7.767019 6.221036 7.134625 5.330062 4.215162 7.770399 7.443870 5.269829 3.713571 7.091234 8.237238 4.749664 4.763280 4.344544 0.000000 2.924870 10.167467 8.433958 4.656626 5.822573 8.817481 6.575961 5.222014 7.713266 4.924389 7.410805 6.385015 6.831450 8.242577 8.939507 9.762307 8.021800 3.445250 9.162075 7.326303 2.178707 3.924214 1.093596 3.445771 2.176221 8.443950 8.349573 4.610396 4.358188 7.254809 8.391208 6.809472 6.547413 8.938615 8.371590 10.402059 10.458646 8.824665 7.385432 8.625271 10.038060 7.011380 6.550719 2.492137 5.016206 0.000000 2.927916 9.726657 8.003210 4.626518 4.871274 7.907942 6.786780 5.909775 8.251365 6.570823 8.736763 7.957939 6.206070 7.127216 8.128496 9.101139 6.729904 3.445253 8.985731 6.632628 3.924991 2.176811 3.445376 1.093758 2.178223 8.907332 8.576060 6.867788 6.091260 8.909689 9.763551 7.960747 8.630404 7.851215 6.671248 9.939161 9.425584 7.113718 5.838740 8.914477 9.952814 6.028883 6.421560 5.016290 2.521212 4.345722 0.000000 C19H22ClN3OS 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 0 353.74079999999975 AuxInfo=1/0/N:11,12,9,10,23,24,21,22,16,17,19,20,14,25,18,7,13,8,15,1,5,6,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:47ClS1ONN2NC3C3CCCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9;s10s11;s5s7;s13;s2s6s14;s6;s6;s4;s3s16;s3s17;s18;s18;s21;s22;s1s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2614257 0.1050787 0.0832349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102064 LenC2= 17184 LenP2D= 52408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1833.00264910794 -1833.05718655903 -0.054537451088 -1833.27838904262 -0.221202483591 -1833.24654411643 0.031844926188 -1833.34319238195 -0.096648265524 -1833.34891318821 -0.005720806259 -1833.34933236216 -0.000419173948 -1833.34949513577 -0.000162773615 -1833.34952684919 -0.000031713413 -1833.34948032221 0.000046526978 -1833.34948723336 -0.000006911156 -1833.34948145842 0.000005774947 -1833.34949105514 -0.000009596724 -1833.34949127340 -0.000000218259 -1833.34949128403 -0.000000010632 -1833.34949128476 -0.000000000729 -1833.34949128479 -0.000000000025 -1833.34949128482 -0.000000000031 -1833.34949128 18 1.826159263181e+03 -9.182100284263e+03 3.085356016519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.59D+02 1.57D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.47D+02 2.32D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 7.21D-01 1.19D-01. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 9.55D-04 4.44D-03. 99 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.84D-07 3.01D-05. 11 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.66D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 6.05D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 677 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.129 -50.355 248.144 13.173 16.497 182.624 600.550 -139.942 453.329 36.964 55.022 350.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8718.500S 2017-11-20T22:30:06.000+01:00 -100.70929 -88.02618 -18.77023 -14.08703 -14.05553 -14.02523 -9.98338 -9.97610 -9.97253 -9.95208 -9.95172 -9.94878 -9.94373 -9.93821 -9.93676 -9.93398 -9.93309 -9.93245 -9.92730 -9.92242 -9.91992 -9.90870 -9.90654 -9.89975 -9.89854 -9.18830 -7.62813 -7.01408 -7.00033 -6.99999 -5.65163 -5.64499 -5.63868 -0.96935 -0.94612 -0.88894 -0.82584 -0.79833 -0.77126 -0.75798 -0.72794 -0.71767 -0.70709 -0.69772 -0.68621 -0.67257 -0.64443 -0.63059 -0.60007 -0.59089 -0.58141 -0.56779 -0.55869 -0.54248 -0.52151 -0.50351 -0.49817 -0.48484 -0.45201 -0.44732 -0.44026 -0.43570 -0.43207 -0.42947 -0.42158 -0.42060 -0.40862 -0.40519 -0.40147 -0.39498 -0.39134 -0.38002 -0.37499 -0.37184 -0.36405 -0.36312 -0.35917 -0.35231 -0.34794 -0.34080 -0.33689 -0.33222 -0.33032 -0.30693 -0.29834 -0.29672 -0.29632 -0.29335 -0.28488 -0.27529 -0.26729 -0.25311 -0.25077 -0.24758 -0.22003 -0.21502 -0.20361 -0.18726 -0.16824 -0.07072 -0.06195 -0.05821 -0.02150 -0.01797 0.01662 0.04293 0.06581 0.07182 0.07272 0.07862 0.08247 0.08369 0.09266 0.09585 0.10179 0.10489 0.11122 0.11440 0.11722 0.12798 0.13463 0.13798 0.14119 0.14138 0.14472 0.14660 0.15204 0.15401 0.15879 0.16130 0.16535 0.16717 0.17214 0.17617 0.18185 0.18383 0.18837 0.19177 0.19744 0.19849 0.20320 0.20939 0.21485 0.21749 0.22837 0.23627 0.23931 0.24250 0.25477 0.25877 0.26338 0.27034 0.27898 0.28245 0.28329 0.28622 0.29183 0.29703 0.30306 0.31124 0.31448 0.31678 0.31840 0.32952 0.33095 0.33340 0.34280 0.34535 0.34800 0.35649 0.36102 0.36881 0.37197 0.37328 0.37775 0.38247 0.38579 0.38780 0.39304 0.39865 0.40920 0.40988 0.41328 0.41948 0.42481 0.43257 0.43778 0.44132 0.44986 0.45823 0.46604 0.47515 0.47949 0.48556 0.49564 0.49746 0.50913 0.51754 0.52508 0.53272 0.55073 0.55571 0.57981 0.58729 0.59105 0.59777 0.60979 0.61284 0.61381 0.62127 0.62969 0.64983 0.65536 0.67371 0.67883 0.68579 0.69583 0.70059 0.72756 0.73415 0.74873 0.76822 0.78289 0.78898 0.81032 0.84096 0.85761 0.85956 0.87601 0.88513 0.89222 0.89882 0.91891 0.93219 0.94281 0.94733 0.96162 0.96643 0.97094 0.97958 0.99423 1.00047 1.01368 1.02756 1.03432 1.03995 1.04686 1.07531 1.08660 1.09999 1.10702 1.11338 1.12732 1.13233 1.14185 1.14947 1.15500 1.16541 1.18596 1.19124 1.20452 1.20908 1.22079 1.23237 1.25665 1.28574 1.30381 1.34614 1.36043 1.41553 1.42150 1.44844 1.48644 1.49420 1.52560 1.54875 1.69410 5.17131 5.20915 5.22662 5.86882 5.90029 5.90369 7.44863 8.80117 22.26113 22.37196 22.45213 22.49438 22.50692 22.53919 22.54829 22.56087 22.58947 22.60040 22.60246 22.62452 22.64151 22.65446 22.67475 22.67760 22.68434 22.75511 22.79394 31.47957 31.51140 31.56168 41.51214 191.68809 217.70293 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 Cl S O N N N 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 -0.053532 -0.077033 -0.240681 -0.319620 -0.121959 -0.035294 0.053247 0.249605 -0.507955 -0.484176 -0.418289 -0.422477 0.115046 -0.561675 -0.218004 -0.361747 -0.395687 0.409695 -0.300099 -0.297690 -0.327915 -0.373338 -0.211676 -0.191051 -0.121329 0.261397 0.217217 0.214641 0.249116 0.207237 0.214654 0.214292 0.212364 0.266954 0.238023 0.257321 0.230798 0.233379 0.279466 0.206465 0.226213 0.225789 0.207191 0.251269 0.285336 0.256470 0.258042 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 Cl S O N N N C C C C C C C C C C C C C C C C C C C -0.053532 -0.077033 -0.240681 -0.319620 -0.121959 -0.035294 0.053247 0.249605 -0.029341 -0.020419 0.003601 0.004179 0.115046 -0.056698 -0.218004 0.126372 0.117158 0.409695 0.132580 0.135291 -0.076646 -0.088002 0.044794 0.066991 -0.121329 0.00000 6.37283577e-01 4.74188787e-01 2.26348352e-01 3.50128864e+02 -5.03545483e+01 2.48143844e+02 1.31732096e+01 1.64966091e+01 1.82624206e+02 -7.6200 0.0011 0.0014 0.0021 4.5339 6.9510 10.2097 20.4063 39.1274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5668 20.3399 39.1135 48.8925 49.8119 62.0390 77.3110 91.0329 120.6413 128.9730 142.4330 167.1126 195.6160 224.8161 259.6491 278.6269 281.4795 295.3133 301.7547 319.0040 330.9099 356.6160 394.5549 395.9318 408.4082 413.3044 434.2704 443.7010 457.5924 484.9411 493.4141 503.8733 516.3961 565.0812 601.4697 619.1919 628.1322 649.8534 660.7942 688.5531 703.4112 707.2283 752.5315 797.3282 802.9431 814.2362 829.2168 831.0031 832.3644 834.5341 854.8057 902.4293 908.1679 934.4171 940.8660 958.1389 964.0852 975.9718 996.4266 1007.7581 1019.6595 1044.8598 1045.6922 1067.8682 1071.1740 1075.3837 1080.0687 1091.6611 1097.5105 1109.0488 1117.8636 1136.8899 1150.1604 1153.3270 1181.7942 1188.3683 1189.8002 1205.3741 1241.9479 1246.2842 1249.2061 1264.0948 1268.5314 1275.3525 1297.0384 1299.8672 1321.7053 1328.1775 1330.3930 1337.3001 1342.8469 1346.8956 1347.9344 1366.7768 1369.2844 1376.7739 1403.6079 1433.5632 1439.6477 1447.9601 1453.3437 1455.6830 1456.6017 1462.5358 1466.8402 1467.6353 1473.8736 1477.1678 1482.5561 1489.3238 1569.6526 1590.6810 1604.7162 2954.1074 2959.9858 2963.8820 2964.3431 2981.8544 2987.2067 2987.2514 2991.5218 3007.7207 3021.5094 3030.2560 3048.4296 3055.4103 3065.7610 3088.6374 3089.2653 3091.3189 3111.1705 3164.9901 3165.2398 3187.1734 3190.6153 6.9810 6.0670 4.5983 3.9091 5.6254 7.6533 4.4744 4.4463 3.7494 3.8817 3.9923 4.8795 3.3215 7.2563 7.5126 3.1882 3.2111 2.6905 2.2868 4.2915 3.4189 3.0592 4.5947 5.3517 2.1097 3.0189 2.7484 3.9096 3.1180 3.5899 3.8605 3.5991 3.5255 3.7572 2.4808 6.8309 5.6487 3.7542 3.7455 4.6445 4.3550 4.7728 5.0009 4.3684 3.0685 1.3304 1.9016 1.6072 1.6529 2.1522 2.4752 2.5695 1.4617 2.5344 1.3485 2.7903 1.3974 2.5805 3.7131 2.5892 2.4776 3.8912 2.4118 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