Gaussian 09 GINC-KIMIK2073 CBGUSER 000201763 EM64L-G09RevD.01 8-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 312.19229999999976 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,9,13,14,15,16,10,11,12,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:15.3,16.3,20.1,21.1/rA:52OOOO1O1NNCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1s9;s2s8;s3s8;s6;s6;s7;s7;s13;s14;s15;s16;s17s18;s19s20;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15914.inp" -scrdir="/scratch/" chk=000201763.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 000201763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 8 10 11 23 12 24 23 24 13 14 23 15 16 24 9 11 12 10 25 26 27 28 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 41 42 21 43 44 22 45 46 22 47 48 49 50 51 52 1.4829 1.4783 1.4521 1.3945 1.4561 1.3909 1.2195 1.2178 1.4966 1.4949 1.3994 1.4982 1.4954 1.4061 1.555 1.5289 1.5292 1.5388 1.0943 1.0982 1.0941 1.0945 1.1085 1.1091 1.1099 1.1045 1.5353 1.1137 1.1131 1.5356 1.113 1.1142 1.536 1.1136 1.1124 1.5365 1.1126 1.1129 1.5347 1.1037 1.115 1.5346 1.1141 1.104 1.5349 1.1038 1.1148 1.5349 1.1142 1.1036 1.1057 1.1068 1.1057 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 8 11 12 13 13 14 15 15 16 1 1 1 9 9 11 8 8 8 10 10 25 1 1 1 9 9 27 2 2 2 8 8 29 3 3 3 8 8 31 6 6 6 17 17 33 6 6 6 18 18 35 7 7 7 19 19 37 7 7 7 20 20 39 13 13 13 21 21 41 14 14 14 21 21 43 15 15 15 22 22 45 16 16 16 22 22 47 17 17 17 18 18 49 19 19 19 20 20 51 2 2 4 3 3 5 1 2 3 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 23 24 14 23 23 16 24 24 9 11 12 11 12 12 10 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 22 47 48 47 48 48 18 49 50 49 50 50 20 51 52 51 52 52 4 6 6 5 7 7 91.5409 116.5977 116.4295 113.7934 115.9155 118.9016 113.1024 114.7174 117.954 90.5109 109.4803 107.5204 114.4877 115.3644 116.0173 86.6009 115.9227 114.2492 115.8765 116.115 107.3302 91.3251 108.8549 108.9613 116.8937 116.6932 111.6993 110.1381 110.1765 102.8188 111.821 110.6801 110.8534 105.4732 111.345 105.5253 112.4654 111.9067 109.8445 112.2067 109.1124 106.4479 110.8795 110.7871 107.1866 111.8091 106.7151 109.3976 110.7666 110.8805 107.0764 111.916 109.0069 106.6521 110.9391 110.9539 107.165 111.7135 106.8236 109.1907 110.8466 110.9347 107.1412 111.0722 109.9984 109.6847 110.6596 108.8053 106.5043 110.8338 109.8245 110.0348 108.9973 110.7411 106.2998 111.0075 110.0516 109.7363 110.6462 108.8329 106.4515 110.7951 109.7007 110.1475 108.9773 110.6659 106.4493 110.1494 110.4155 109.7422 110.3889 109.7357 106.3375 110.2558 110.3718 109.7103 110.368 109.7228 106.3356 121.8865 110.1777 127.4535 121.9531 110.396 127.2131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 10 10 10 8 8 8 23 23 23 11 11 24 24 24 12 12 14 14 14 23 23 23 13 13 13 23 23 23 13 13 14 14 16 16 16 24 24 24 15 15 15 24 24 24 15 15 16 16 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 8 8 8 25 25 25 26 26 26 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 8 10 10 10 11 11 11 23 23 12 12 12 24 24 13 13 13 13 13 13 14 14 14 14 14 14 23 23 23 23 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 9 11 12 9 27 28 8 29 30 4 6 8 31 32 5 7 17 33 34 17 33 34 18 35 36 18 35 36 2 4 2 4 19 37 38 19 37 38 20 39 40 20 39 40 3 5 3 5 10 25 26 10 25 26 10 25 26 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 1 27 28 1 27 28 1 27 28 21 41 42 21 41 42 21 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 22 47 48 22 47 48 22 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 20 51 52 20 51 52 20 51 52 19 51 52 19 51 52 19 51 52 -1.1434 -117.4285 115.7316 1.1557 120.2346 -117.7298 -113.9741 9.8432 128.0436 5.1068 -167.4808 -129.5375 -7.2699 111.8627 -8.2766 178.8057 -51.8526 -175.1426 69.4934 91.4211 -31.8689 -147.2329 52.5022 -68.7571 175.725 -89.591 149.1497 33.6318 -163.9808 23.9507 -22.6639 165.2676 -53.414 -176.5078 68.0985 85.8212 -37.2726 -152.6663 53.8763 -67.495 176.9574 -83.9425 154.6863 39.1386 -161.7517 25.7964 -24.5893 162.9589 1.1 -116.1094 118.2851 112.8477 -4.3616 -129.9672 -108.6187 134.1719 8.5664 -95.7766 141.3658 17.2407 164.3479 41.4903 -82.6347 26.0933 -96.7643 139.1106 -152.5665 85.8896 -38.3199 -53.3591 -174.903 60.8875 84.5296 -37.0143 -161.2238 -1.1037 -113.0781 110.9464 116.1492 4.1749 -131.8006 -116.5136 131.512 -4.4635 53.2951 176.1552 -67.019 175.5869 -61.553 55.2728 -65.5267 57.3334 174.1592 -54.7043 65.7882 -177.5308 64.1803 -175.3272 -58.6462 -177.0834 -56.5909 60.0901 54.1319 176.9676 -66.2091 176.1252 -61.039 55.7842 -64.8689 57.9668 174.7901 -55.0933 65.2687 -177.8755 63.9187 -175.7193 -58.8635 -177.1777 -56.8157 60.0401 -55.9331 66.2446 -176.8532 -178.4112 -56.2335 60.6688 64.9007 -172.9216 -56.0194 56.6616 -65.5318 177.5856 -64.3211 173.4855 56.6029 179.0779 56.8845 -59.9981 -55.6759 66.5176 -176.6273 -178.1677 -55.9741 60.8809 65.1994 -172.6071 -55.752 56.1252 -66.0705 177.0692 -64.6665 173.1378 56.2775 178.6062 56.4104 -60.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 18139 LenP2D= 56510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00281 0.00441 0.00494 0.00503 0.00526 0.00555 0.00559 0.00817 0.00875 0.01121 0.01180 0.01367 0.01703 0.01766 0.02186 0.02197 0.02583 0.02604 0.02802 0.03034 0.03643 0.03996 0.04021 0.04235 0.04256 0.04330 0.04364 0.04526 0.04540 0.04689 0.04862 0.04930 0.04983 0.04986 0.04999 0.05314 0.05506 0.05542 0.05777 0.05834 0.05860 0.05934 0.06048 0.06139 0.06207 0.06412 0.06745 0.06757 0.06978 0.07633 0.07756 0.07942 0.07945 0.07952 0.07954 0.07959 0.08075 0.08120 0.08126 0.09024 0.09038 0.09057 0.09083 0.09209 0.09288 0.09343 0.09583 0.10554 0.11263 0.11461 0.11604 0.11966 0.11980 0.12305 0.12356 0.13730 0.14180 0.14382 0.16007 0.16066 0.16371 0.16529 0.20845 0.22218 0.22470 0.23996 0.24315 0.24702 0.24937 0.25071 0.25273 0.25627 0.26149 0.26609 0.27429 0.27539 0.27639 0.28110 0.28145 0.28219 0.28489 0.28611 0.28909 0.29110 0.29661 0.30827 0.31060 0.31761 0.31942 0.32076 0.32100 0.32152 0.32177 0.32219 0.32232 0.32267 0.32275 0.32296 0.32323 0.32350 0.32363 0.32435 0.32526 0.32672 0.32772 0.32817 0.32934 0.32945 0.33058 0.33071 0.33207 0.33242 0.33274 0.33278 0.33297 0.33886 0.34282 0.34289 0.34346 0.34624 0.37909 0.38739 0.43322 0.45252 0.46885 0.51071 0.76538 0.95708 1.11901 RFO step: Lambda=-1.82905316D-07. 1 2 3 0.00165635 0.00000159 0.00000000 0.00000094 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.88706 2.86189 2.78328 2.68054 2.79623 2.68321 2.39434 2.39049 2.79678 2.80118 2.58960 2.79760 2.79906 2.59272 2.95270 2.88593 2.89396 2.93729 2.08366 2.08017 2.08635 2.08828 2.09035 2.08683 2.08439 2.08576 2.92351 2.08149 2.09762 2.92582 2.09820 2.07616 2.92365 2.08129 2.09751 2.92580 2.09838 2.07615 2.92578 2.09255 2.09103 2.92547 2.09048 2.09200 2.92607 2.09233 2.09106 2.92603 2.09056 2.09246 2.09964 2.09018 2.09954 2.09011 1.56982 2.03002 2.02934 2.01001 2.08530 2.17060 2.00765 2.08266 2.17300 1.58687 1.96387 1.87013 1.98273 2.03164 1.98632 1.52254 1.99083 1.99721 1.99850 2.02676 1.90630 1.60111 1.93478 1.93552 2.03075 2.01890 1.91959 1.92700 1.90283 1.87147 1.92657 1.91171 1.92351 1.89228 1.91635 1.88153 1.93353 1.92287 1.91639 1.92842 1.88647 1.88881 1.94931 1.91723 1.89209 1.92347 1.88612 1.89959 1.91445 1.94708 1.89181 1.92845 1.88642 1.88864 1.94857 1.91791 1.89234 1.92455 1.88673 1.89903 1.91433 1.94692 1.89097 1.93365 1.90527 1.89780 1.93339 1.90606 1.88673 1.93419 1.89905 1.90196 1.91019 1.93156 1.88596 1.93415 1.90565 1.89765 1.93301 1.90631 1.88610 1.93291 1.89906 1.90351 1.90949 1.93035 1.88768 1.92792 1.91042 1.92321 1.91197 1.92327 1.86600 1.92812 1.91069 1.92302 1.91218 1.92283 1.86594 2.14430 1.94094 2.19785 2.14370 1.94310 2.19624 -0.05386 -2.08044 2.00671 0.05416 2.13338 -2.01222 -2.20492 -0.08562 1.99667 -0.03231 3.12311 -2.27704 -0.16247 1.92474 -0.06713 3.09169 -0.98003 -3.11776 1.11972 1.97165 -0.16608 -2.21179 0.98129 -1.11047 3.12169 -1.95988 2.23154 0.18052 -3.08363 0.07231 -0.15053 3.00541 -0.98187 -3.11868 1.11862 1.95640 -0.18041 -2.22629 0.98522 -1.10739 3.12575 -1.94110 2.24948 0.19943 -3.08657 0.07288 -0.16885 2.99060 0.05254 -1.96633 2.10388 2.06238 0.04351 -2.16947 -1.86226 2.40206 0.18908 -1.26066 2.91737 0.79637 -3.03298 1.14504 -0.97595 0.87095 -1.23421 2.92798 -3.04812 1.13112 -0.99292 -1.30445 2.87478 0.75075 1.05252 -1.05142 3.10773 -0.05302 -2.04900 1.94081 1.95858 -0.03740 -2.33078 -2.07666 2.21055 -0.08283 0.94531 3.07897 -1.14955 3.04582 -1.10371 0.95096 -1.13733 0.99633 3.05100 -0.95050 1.15059 -3.08001 1.12404 -3.05806 -1.00547 -3.06276 -0.96167 1.09092 0.94508 3.07884 -1.15029 3.04506 -1.10436 0.94969 -1.13780 0.99596 3.05001 -0.95321 1.14623 -3.08142 1.12266 -3.06109 -1.00555 -3.06538 -0.96594 1.08959 -0.95816 1.14851 -3.08735 -3.07532 -0.96866 1.07867 1.13176 -3.04476 -0.99743 0.96236 -1.14339 3.09151 -1.13209 3.04536 0.99707 3.07446 0.96872 -1.07957 -0.95632 1.15091 -3.08496 -3.07405 -0.96681 1.08050 1.13387 -3.04208 -0.99477 0.96103 -1.14532 3.08978 -1.13218 3.04466 0.99657 3.07343 0.96708 -1.08100 -0.00003 -0.00002 0.00000 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00011 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 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0.00004 0.00008 -0.00001 0.00001 0.00010 -0.00019 0.00026 -0.00012 0.00001 0.00033 -0.00029 0.00029 -0.00023 -0.00007 0.00000 -0.00004 0.00001 -0.00019 0.00025 -0.00003 -0.00035 -0.00014 0.00006 0.00016 0.00021 0.00006 -0.00008 -0.00007 0.00015 -0.00004 0.00029 -0.00023 0.00005 0.00005 -0.00033 0.00009 0.00008 0.00005 0.00011 -0.00023 0.00012 -0.00012 0.00006 0.00004 -0.00007 0.00001 0.00001 0.00004 -0.00005 0.00005 0.00005 0.00005 -0.00004 0.00003 -0.00007 -0.00001 -0.00007 0.00005 0.00001 -0.00015 0.00016 0.00001 -0.00013 0.00017 0.00012 0.00002 -0.00006 -0.00011 -0.00014 0.00007 -0.00008 0.00000 0.00020 -0.00005 0.00005 -0.00016 0.00003 0.00007 -0.00003 0.00004 0.00026 -0.00002 -0.00011 -0.00001 -0.00008 -0.00004 0.00010 -0.00010 0.00006 0.00003 -0.00004 -0.00006 0.00012 -0.00007 -0.00006 -0.00013 0.00005 0.00007 0.00130 0.00151 0.00159 -0.00131 -0.00153 -0.00158 -0.00138 -0.00150 -0.00146 0.00084 0.00123 0.00009 -0.00006 -0.00030 0.00105 0.00093 -0.00038 -0.00055 -0.00046 -0.00234 -0.00251 -0.00242 0.00042 0.00063 0.00064 0.00248 0.00269 0.00270 0.00040 0.00080 -0.00178 -0.00138 -0.00039 -0.00041 -0.00048 -0.00021 -0.00023 -0.00030 -0.00001 -0.00011 -0.00010 -0.00019 -0.00029 -0.00027 -0.00030 -0.00042 -0.00013 -0.00025 -0.00127 -0.00165 -0.00158 -0.00130 -0.00168 -0.00161 -0.00143 -0.00180 -0.00173 0.00061 0.00091 0.00060 0.00072 0.00102 0.00071 0.00066 0.00096 0.00065 -0.00129 -0.00112 -0.00099 -0.00114 -0.00098 -0.00085 -0.00130 -0.00113 -0.00100 0.00129 0.00138 0.00136 0.00170 0.00180 0.00178 0.00165 0.00175 0.00173 0.00004 -0.00016 -0.00012 0.00020 -0.00001 0.00004 0.00037 0.00017 0.00022 -0.00005 0.00000 0.00003 -0.00033 -0.00028 -0.00025 -0.00031 -0.00027 -0.00024 0.00040 0.00036 0.00030 0.00040 0.00036 0.00029 0.00046 0.00042 0.00035 0.00035 0.00036 0.00033 0.00045 0.00046 0.00044 0.00041 0.00042 0.00039 0.00030 0.00043 0.00030 0.00038 0.00051 0.00039 0.00036 0.00049 0.00037 -0.00032 -0.00045 -0.00035 -0.00046 -0.00058 -0.00048 -0.00030 -0.00042 -0.00033 -0.00010 -0.00006 -0.00015 -0.00010 -0.00005 -0.00015 -0.00016 -0.00012 -0.00021 -0.00026 -0.00022 -0.00015 -0.00014 -0.00010 -0.00002 -0.00021 -0.00017 -0.00009 2.88689 2.86181 2.78333 2.68053 2.79622 2.68317 2.39432 2.39046 2.79689 2.80131 2.58967 2.79756 2.79905 2.59259 2.95280 2.88561 2.89375 2.93728 2.08358 2.08019 2.08638 2.08823 2.09037 2.08685 2.08440 2.08580 2.92359 2.08151 2.09756 2.92586 2.09819 2.07615 2.92363 2.08128 2.09752 2.92590 2.09842 2.07617 2.92584 2.09252 2.09102 2.92557 2.09055 2.09194 2.92603 2.09232 2.09107 2.92598 2.09052 2.09245 2.09963 2.09021 2.09951 2.09014 1.56995 2.03005 2.02924 2.00970 2.08532 2.17053 2.00756 2.08270 2.17308 1.58686 1.96388 1.87023 1.98254 2.03190 1.98620 1.52255 1.99116 1.99691 1.99878 2.02653 1.90623 1.60111 1.93474 1.93553 2.03056 2.01915 1.91956 1.92665 1.90269 1.87153 1.92672 1.91192 1.92358 1.89220 1.91628 1.88168 1.93348 1.92317 1.91616 1.92847 1.88652 1.88848 1.94940 1.91730 1.89215 1.92358 1.88590 1.89971 1.91434 1.94714 1.89185 1.92838 1.88643 1.88866 1.94862 1.91786 1.89239 1.92460 1.88678 1.89899 1.91436 1.94684 1.89095 1.93358 1.90532 1.89781 1.93324 1.90622 1.88674 1.93406 1.89922 1.90207 1.91021 1.93150 1.88585 1.93401 1.90572 1.89756 1.93301 1.90651 1.88605 1.93296 1.89890 1.90354 1.90956 1.93032 1.88772 1.92818 1.91039 1.92310 1.91196 1.92320 1.86596 1.92822 1.91059 1.92308 1.91222 1.92279 1.86588 2.14443 1.94087 2.19779 2.14357 1.94316 2.19632 -0.05256 -2.07892 2.00830 0.05285 2.13185 -2.01381 -2.20629 -0.08712 1.99521 -0.03147 3.12434 -2.27696 -0.16252 1.92445 -0.06609 3.09262 -0.98040 -3.11831 1.11926 1.96931 -0.16859 -2.21421 0.98171 -1.10984 3.12234 -1.95740 2.23424 0.18323 -3.08323 0.07311 -0.15231 3.00403 -0.98226 -3.11909 1.11814 1.95619 -0.18064 -2.22660 0.98521 -1.10750 3.12565 -1.94129 2.24919 0.19916 -3.08687 0.07247 -0.16898 2.99035 0.05127 -1.96798 2.10230 2.06107 0.04183 -2.17108 -1.86369 2.40025 0.18735 -1.26005 2.91828 0.79697 -3.03227 1.14606 -0.97525 0.87161 -1.23325 2.92863 -3.04941 1.13000 -0.99391 -1.30560 2.87381 0.74990 1.05123 -1.05255 3.10673 -0.05173 -2.04762 1.94216 1.96029 -0.03560 -2.32900 -2.07500 2.21229 -0.08111 0.94535 3.07881 -1.14966 3.04601 -1.10371 0.95100 -1.13695 0.99651 3.05122 -0.95054 1.15059 -3.07998 1.12371 -3.05834 -1.00572 -3.06307 -0.96194 1.09068 0.94549 3.07921 -1.15000 3.04546 -1.10400 0.94998 -1.13734 0.99639 3.05037 -0.95286 1.14659 -3.08109 1.12311 -3.06062 -1.00511 -3.06497 -0.96552 1.08999 -0.95786 1.14894 -3.08705 -3.07494 -0.96814 1.07906 1.13212 -3.04427 -0.99707 0.96203 -1.14383 3.09116 -1.13255 3.04477 0.99658 3.07416 0.96830 -1.07990 -0.95642 1.15085 -3.08512 -3.07414 -0.96687 1.08035 1.13371 -3.04220 -0.99498 0.96077 -1.14554 3.08964 -1.13232 3.04456 0.99655 3.07322 0.96691 -1.08110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000017 0.007863 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.839916e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 8 10 11 23 12 24 23 24 13 14 23 15 16 24 9 11 12 10 25 26 27 28 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 41 42 21 43 44 22 45 46 22 47 48 49 50 51 52 1.5278 1.5144 1.4728 1.4185 1.4797 1.4199 1.267 1.265 1.48 1.4823 1.3704 1.4804 1.4812 1.372 1.5625 1.5272 1.5314 1.5543 1.1026 1.1008 1.104 1.1051 1.1062 1.1043 1.103 1.1037 1.5471 1.1015 1.11 1.5483 1.1103 1.0987 1.5471 1.1014 1.11 1.5483 1.1104 1.0987 1.5483 1.1073 1.1065 1.5481 1.1062 1.107 1.5484 1.1072 1.1065 1.5484 1.1063 1.1073 1.1111 1.1061 1.111 1.106 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 8 11 12 13 13 14 15 15 16 1 1 1 9 9 11 8 8 8 10 10 25 1 1 1 9 9 27 2 2 2 8 8 29 3 3 3 8 8 31 6 6 6 17 17 33 6 6 6 18 18 35 7 7 7 19 19 37 7 7 7 20 20 39 13 13 13 21 21 41 14 14 14 21 21 43 15 15 15 22 22 45 16 16 16 22 22 47 17 17 17 18 18 49 19 19 19 20 20 51 2 2 4 3 3 5 1 2 3 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 23 24 14 23 23 16 24 24 9 11 12 11 12 12 10 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 22 47 48 47 48 48 18 49 50 49 50 50 20 51 52 51 52 52 4 6 6 5 7 7 89.9438 116.3114 116.2728 115.1653 119.4792 124.3664 115.0297 119.3276 124.5036 90.921 112.5213 107.1508 113.6022 116.4047 113.8077 87.2351 114.0662 114.4316 114.5054 116.1249 109.2231 91.7367 110.8546 110.8972 116.3534 115.6744 109.9844 110.4091 109.0242 107.2273 110.3842 109.5332 110.2093 108.4194 109.7989 107.8039 110.7829 110.1726 109.8013 110.4901 108.0869 108.2208 111.6871 109.8491 108.409 110.2067 108.067 108.8386 109.6902 111.5594 108.3928 110.4921 108.0841 108.2114 111.645 109.8879 108.423 110.2686 108.1017 108.8066 109.6829 111.55 108.3444 110.7902 109.164 108.7358 110.7751 109.209 108.1015 110.8209 108.8075 108.974 109.446 110.6701 108.0577 110.8187 109.1856 108.7271 110.7534 109.2235 108.0658 110.7476 108.8083 109.0629 109.406 110.6009 108.1561 110.4619 109.4589 110.1918 109.5478 110.1955 106.9138 110.4733 109.4747 110.1812 109.56 110.1701 106.9105 122.8595 111.2076 125.9276 122.8248 111.3316 125.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 10 10 10 8 8 8 23 23 23 11 11 24 24 24 12 12 14 14 14 23 23 23 13 13 13 23 23 23 13 13 14 14 16 16 16 24 24 24 15 15 15 24 24 24 15 15 16 16 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 8 8 8 25 25 25 26 26 26 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 16 16 16 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 8 8 10 10 10 11 11 11 23 23 12 12 12 24 24 13 13 13 13 13 13 14 14 14 14 14 14 23 23 23 23 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 9 11 12 9 27 28 8 29 30 4 6 8 31 32 5 7 17 33 34 17 33 34 18 35 36 18 35 36 2 4 2 4 19 37 38 19 37 38 20 39 40 20 39 40 3 5 3 5 10 25 26 10 25 26 10 25 26 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 1 27 28 1 27 28 1 27 28 21 41 42 21 41 42 21 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 22 47 48 22 47 48 22 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 20 51 52 20 51 52 20 51 52 19 51 52 19 51 52 19 51 -3.0861 -119.2003 114.9758 3.1033 122.2335 -115.2919 -126.3324 -4.9058 114.4009 -1.8512 178.9413 -130.465 -9.3086 110.2796 -3.8464 177.1408 -56.1513 -178.6343 64.1551 112.9675 -9.5155 -126.7261 56.2237 -63.6255 178.8599 -112.2929 127.858 10.3433 -176.679 4.1431 -8.6248 172.1973 -56.2572 -178.6875 64.0921 112.0936 -10.3367 -127.5572 56.449 -63.449 179.0921 -111.2166 128.8855 11.4266 -176.8474 4.1759 -9.6745 171.3487 3.0103 -112.6622 120.5433 118.1654 2.493 -124.3015 -106.6997 137.6278 10.8333 -72.2306 167.1528 45.6286 -173.7772 65.6062 -55.918 49.9015 -70.7151 167.7607 -174.6443 64.8084 -56.8899 -74.7397 164.713 43.0147 60.3052 -60.2421 178.0596 -3.0378 -117.3991 111.1999 112.2185 -2.1428 -133.5438 -118.9837 126.655 -4.746 54.162 176.4119 -65.8643 174.5124 -63.2378 54.486 -65.1641 57.0857 174.8095 -54.4595 65.9238 -176.4714 64.4027 -175.214 -57.6092 -175.483 -55.0997 62.5051 54.1492 176.4048 -65.9069 174.4693 -63.2751 54.4131 -65.1911 57.0645 174.7528 -54.6148 65.6744 -176.5521 64.3235 -175.3873 -57.6138 -175.6336 -55.3444 62.4291 -54.8984 65.8048 -176.8921 -176.2031 -55.4999 61.8032 64.8448 -174.452 -57.1488 55.1389 -65.5112 177.1304 -64.8638 174.4861 57.1277 176.1536 55.5035 -61.8549 -54.7932 65.9424 -176.7554 -176.1299 -55.3942 61.908 64.9662 -174.2982 -56.996 55.063 -65.6218 177.0316 -64.8692 174.446 57.0994 176.0946 55.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 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 1 -1.7009 0.0740 -1.1991 2.0824 -137.0078 -132.8469 -147.7667 7.9689 3.9938 4.3001 2.1993 6.3602 -8.5596 7.9689 3.9938 4.3001 2.0455 -37.3444 1.8434 -32.1029 11.7242 -0.6223 2.2693 -26.3674 -18.8071 7.3888 -3701.2816 -4360.3550 -1370.9347 -128.3414 -280.2361 -2.3709 1.4820 -317.1212 -62.1462 -1381.0926 -877.6575 -963.1203 -15.4579 -149.7137 -42.9821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:21,22,17,18,19,20,9,13,14,15,16,10,11,12,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:15.3,16.3,20.1,21.1/rA:52OOOO1O1NNCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1s9;s2s8;s3s8;s6;s6;s7;s7;s13;s14;s15;s16;s17s18;s19s20;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620828 0.2203236 0.1470000 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= 282 282 283 284 284 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 20100 NPrTT= 101164 LenC2= 17886 LenP2D= 55126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.08D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 287 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.24952412531 -1148.20785231302 0.041671812284 -1148.60031681376 -0.392464500734 -1148.62791513662 -0.027598322863 -1148.74584456786 -0.117929431236 -1148.74969667259 -0.003852104734 -1148.75003904988 -0.000342377287 -1148.75008610501 -0.000047055126 -1148.75008982592 -0.000003720912 -1148.75030920408 -0.000219378166 -1148.75031262029 -0.000003416210 -1148.75031036478 0.000002255515 -1148.75031359381 -0.000003229028 -1148.75031365531 -0.000000061503 -1148.75031365616 -0.000000000848 -1148.75031365641 -0.000000000251 -1148.75031365636 0.000000000050 -1148.75031365645 -0.000000000096 -1148.75031366 18 1.144050071824e+03 -7.544457393912e+03 2.821474867254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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. -6.69191334e-01 2.91247046e-02 -4.71772945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 7 7 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 0.026061599 -0.009279507 0.012321796 0.010549657 -0.002848489 0.005573504 -0.007712469 -0.000688520 -0.006773454 -0.048033349 0.022425264 -0.032364388 0.045783663 0.030501437 0.026378802 -0.019525522 -0.001346475 0.011514043 0.019608922 -0.001228525 -0.011720157 -0.001863703 -0.000583396 -0.001255514 -0.011665790 0.002330772 0.000000804 0.000192428 -0.006480500 0.001180250 0.000831203 -0.000106002 -0.005253561 0.001949747 -0.002046260 0.002444339 0.004723942 0.002685115 -0.013883221 0.011807308 -0.009185976 -0.006456849 -0.004431762 0.004330761 0.014330814 -0.010491032 -0.008439043 0.007457923 -0.009914913 0.001127680 0.002959319 -0.005058447 -0.005024532 0.006225625 0.008997531 0.001034274 -0.002578929 0.005331867 -0.005097268 -0.004792321 -0.002507102 0.003272934 0.008080662 0.002274737 0.002287974 -0.008474606 0.058669307 -0.004202894 0.020127039 -0.060166287 -0.012234743 -0.015001271 0.002266366 0.000130567 -0.005824628 -0.000718700 0.000120659 0.002368099 -0.003221884 -0.007069605 -0.004556758 -0.006523326 -0.005992224 0.001547612 0.001232843 0.000007851 0.002705559 -0.008655722 -0.003285500 0.000691312 -0.004898973 -0.003659803 -0.001249551 0.004317964 -0.004787173 -0.002924800 0.005062530 -0.004191661 0.003860324 -0.002366449 -0.000499450 0.001800371 -0.002494441 0.000705732 0.001899724 -0.001724620 0.009840561 -0.001880905 -0.004447238 -0.004755079 -0.003591686 0.002254660 -0.000701106 -0.001746126 0.002499516 0.000561640 -0.001631761 0.000746855 0.009025103 0.000314710 0.001698658 0.003059680 -0.002158584 0.007364603 0.001127514 -0.001757346 0.004482112 0.003031082 -0.002783449 0.003554639 -0.000662323 -0.000250634 -0.001696035 0.002973784 0.001576881 -0.006402463 0.000390162 0.001407176 -0.004072304 0.002624126 0.002318409 -0.003648577 -0.001034563 -0.000143536 0.003127251 0.000795553 -0.001509208 -0.000093974 0.000125775 -0.000035516 -0.003102033 0.000869331 0.001408916 0.000047209 0.000045287 0.000104749 0.060166287 0.011424273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1148.77930774512 -1148.77932860857 -0.000020863453 -1148.77937706702 -0.000048458453 -1148.77937243326 0.000004633767 -1148.77938041839 -0.000007985129 -1148.77938101377 -0.000000595383 -1148.77938147433 -0.000000460561 -1148.77938149516 -0.000000020830 -1148.77938149525 -0.000000000092 -1148.77938149533 -0.000000000082 -1148.77938149536 -0.000000000027 -1148.77938150 11 1.143266792461e+03 -7.412276831211e+03 2.756068441759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790363 -18.787362 -18.757170 -18.732901 -18.731884 -14.025488 -14.023376 -10.031477 -10.029620 -9.964899 -9.947353 -9.946369 -9.944698 -9.925228 -9.925119 -9.923318 -9.920230 -9.912074 -9.890261 -9.889337 -9.887392 -9.887138 -9.886637 -9.882860 -0.995046 -0.990919 -0.936502 -0.912512 -0.910267 -0.858129 -0.855944 -0.725675 -0.718727 -0.707672 -0.685392 -0.682464 -0.671198 -0.650319 -0.617490 -0.602032 -0.574809 -0.564111 -0.559598 -0.527455 -0.524431 -0.495113 -0.492411 -0.474782 -0.472061 -0.467539 -0.446051 -0.442106 -0.419892 -0.414950 -0.408406 -0.405273 -0.402296 -0.401438 -0.396829 -0.389204 -0.385971 -0.377084 -0.374262 -0.371904 -0.365132 -0.363866 -0.360326 -0.354570 -0.347584 -0.339564 -0.337351 -0.335378 -0.325585 -0.309132 -0.303976 -0.300313 -0.295122 -0.292951 -0.287653 -0.285729 -0.276380 -0.273682 -0.273119 -0.270786 -0.259470 -0.240897 -0.237759 -0.219940 -0.217447 -0.203736 -0.195912 -0.192074 0.000708 0.005885 0.011585 0.043496 0.060775 0.071544 0.081592 0.090688 0.091397 0.095936 0.100935 0.102489 0.110012 0.112379 0.114239 0.117636 0.120056 0.121737 0.125976 0.129842 0.135318 0.138314 0.141355 0.144690 0.151268 0.157245 0.161309 0.163312 0.166516 0.168957 0.173651 0.176316 0.177981 0.186148 0.188142 0.190872 0.193003 0.197209 0.201760 0.203298 0.206336 0.211616 0.215613 0.219790 0.220353 0.227545 0.229489 0.232652 0.234520 0.238952 0.242890 0.246900 0.254414 0.263154 0.264931 0.272293 0.279087 0.282101 0.298332 0.302874 0.307549 0.309821 0.314362 0.319339 0.322169 0.325870 0.328305 0.331938 0.338686 0.344197 0.351058 0.356343 0.365780 0.372439 0.381295 0.383492 0.391499 0.399407 0.399950 0.406729 0.416802 0.419608 0.424188 0.426890 0.431979 0.436699 0.441067 0.445635 0.454908 0.462574 0.467298 0.475082 0.478896 0.481677 0.487737 0.495480 0.506018 0.512801 0.516442 0.524184 0.533313 0.541328 0.565313 0.582385 0.596504 0.631411 0.643610 0.674294 0.703034 0.720187 0.727488 0.755732 0.773721 0.791714 0.792887 0.801304 0.820672 0.834963 0.847277 0.855553 0.860434 0.869919 0.875919 0.881090 0.898053 0.902030 0.912443 0.920393 0.928197 0.936195 0.949271 0.954433 0.962378 0.985825 0.994177 1.004569 1.022644 1.031416 1.041575 1.042510 1.050821 1.065041 1.070962 1.075870 1.079009 1.094720 1.104649 1.113461 1.129381 1.131760 1.140727 1.150458 1.160556 1.163077 1.174947 1.182296 1.197416 1.208485 1.223284 1.231469 1.238986 1.259438 1.265222 1.276743 1.293863 1.309997 1.317607 1.361461 1.370731 1.392661 1.426486 1.458753 1.468156 1.504808 1.519631 1.738076 1.768205 1.790549 1.802053 1.825984 22.377639 22.417050 22.438642 22.494370 22.500351 22.521159 22.581149 22.590482 22.611297 22.614472 22.620791 22.628272 22.646552 22.669823 22.672579 22.678161 22.683725 31.521140 31.524296 41.527063 41.547181 41.566955 41.578519 41.611702 29.116197 29.115950 29.117959 29.117262 29.117349 22.046038 22.045993 15.958903 15.958810 15.958686 15.959479 15.956807 15.956961 15.958234 15.958169 15.958083 15.958260 15.956030 15.958619 15.957537 15.958759 15.957376 15.957599 15.957617 2.376205 2.422251 2.264557 2.720756 2.749641 1.981098 1.984166 1.559213 1.468158 1.680878 1.474451 1.479017 1.641095 1.661706 1.671837 1.625091 1.564468 1.466351 1.501498 1.487940 1.483499 1.600155 1.562438 1.329691 1.276479 1.441198 1.190275 1.276859 1.453594 1.387938 1.306336 1.119412 1.326658 1.188686 1.261812 1.333154 1.794299 1.541327 1.522461 1.391125 1.315900 1.625098 1.352535 1.563858 1.344951 1.248983 1.193670 1.238811 1.436934 1.871877 1.173117 1.211624 1.906870 1.404047 1.399023 1.563292 1.219271 1.290398 1.439993 1.480149 2.148092 2.302636 2.341987 2.402503 2.433397 2.222363 2.004136 1.967430 2.254263 2.372825 2.216255 1.942638 1.889254 1.164834 1.705106 1.529704 1.337235 1.062966 1.414855 1.520512 1.099849 1.259266 1.250462 1.337995 1.257893 1.330793 1.553678 1.550050 1.355764 1.570637 1.487322 1.312480 1.404070 1.280058 1.446929 1.474858 1.604816 1.425135 1.528105 1.504061 1.455024 1.232183 1.418682 1.378035 1.342055 1.344054 1.475998 1.398882 1.493380 1.520946 1.415453 1.113377 1.258153 1.319095 1.377894 1.536029 1.469818 1.400212 1.295240 1.740469 1.566631 1.513486 1.643616 1.424398 1.394625 1.403384 1.612518 1.520233 1.600440 1.657807 1.641904 1.968462 1.904580 1.619322 1.687689 1.630795 1.904288 1.620843 1.843647 2.153952 1.794857 2.120072 1.983095 1.997240 1.428995 2.071785 2.203167 2.535206 2.129424 2.083930 2.164093 2.176998 1.863026 2.072012 2.247432 2.943922 2.387842 2.059010 2.202404 2.110499 2.553732 2.207475 2.074957 2.407694 1.855670 2.156037 1.912102 3.390438 2.321198 2.125627 2.067544 2.009335 2.440869 1.973159 2.161853 2.075389 2.315079 2.207942 1.982793 2.645793 2.430262 2.503929 2.527759 2.577421 2.453879 2.537785 2.659588 2.692185 2.902496 2.873763 2.927735 2.860479 2.802717 2.791046 2.859308 2.969350 2.990916 2.784959 2.786241 2.817695 2.827574 2.991971 3.034134 2.837099 2.890593 3.038629 2.997611 2.913819 2.958661 2.925749 2.868728 2.812853 2.875257 2.712291 2.631200 2.684654 2.763579 2.811404 2.724374 2.724666 2.775515 2.758721 2.758724 2.753738 2.788174 2.804519 2.759153 3.014781 2.842861 2.789814 2.788949 2.953729 2.860955 3.042241 3.005731 3.082614 2.892301 3.003262 3.086534 2.944972 2.963921 3.932805 3.890121 5.085518 5.288297 5.257417 5.397104 5.205998 57.396676 57.390333 57.414981 57.414411 57.413367 57.405788 57.411856 57.411142 57.397389 57.397218 57.394535 57.397877 57.371357 57.388811 57.369217 57.388411 57.371367 80.072617 80.072703 105.846732 105.846433 105.841836 105.841545 105.841481 1.143266792461D+03 PT14469S Wed Nov 8 17:54:59 2017 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 1.13245 0.85922 0.94882 0.95486 1.13411 0.94469 1.31419 0.36828 0.19630 0.43494 1.13229 0.85939 0.94069 0.89578 1.22207 0.98776 1.24406 0.40926 0.16120 0.44225 1.13229 0.85938 0.94109 0.89183 1.15360 1.01660 1.28264 0.35420 0.18755 0.47528 1.13239 0.85927 0.96171 0.85423 1.08909 1.26642 1.07542 0.27045 0.42464 0.34711 1.13239 0.85926 0.96245 0.85313 1.10420 1.25304 1.07469 0.26567 0.40924 0.36105 1.15930 0.83095 0.82855 0.72875 1.01251 0.94026 1.09345 0.14606 0.07414 0.30833 1.15932 0.83092 0.83015 0.73313 0.99820 0.93837 1.10307 0.12404 0.07498 0.32770 1.17450 0.81381 0.75586 0.45013 0.83402 0.79793 0.87619 -0.02998 -0.08711 0.02978 1.17425 0.81417 0.72980 0.65677 0.91147 0.83649 0.93807 0.17491 0.07902 0.23474 1.17440 0.81420 0.75217 0.59533 0.76335 0.88903 0.93550 0.10137 0.09202 0.21535 1.17438 0.81400 0.74566 0.64554 0.87693 0.82703 0.90218 0.16642 0.10629 0.13972 1.17438 0.81396 0.74501 0.67266 0.81787 0.86604 0.91669 0.16153 0.09454 0.14305 1.17433 0.81420 0.73046 0.64604 0.94707 0.75299 0.92694 0.22835 0.08883 0.12428 1.17433 0.81421 0.73154 0.64521 0.85980 0.95725 0.81234 0.15065 0.19734 0.07443 1.17433 0.81420 0.73051 0.64661 0.95108 0.75431 0.92080 0.23610 0.09118 0.11954 1.17433 0.81420 0.73181 0.64413 0.86719 0.93450 0.82613 0.15506 0.18701 0.07668 1.17425 0.81421 0.72111 0.63554 0.91231 0.91492 0.84852 0.16600 0.16833 0.03469 1.17425 0.81423 0.72180 0.63130 0.93305 0.87303 0.86747 0.19071 0.09032 0.10047 1.17425 0.81421 0.72159 0.63215 0.91321 0.91421 0.84705 0.16854 0.17404 0.03406 1.17426 0.81423 0.72227 0.62760 0.93366 0.87594 0.86319 0.19770 0.10311 0.09104 1.17428 0.81425 0.72341 0.61720 0.89601 0.86943 0.89836 0.14675 0.08705 0.16764 1.17428 0.81425 0.72351 0.61606 0.89810 0.86520 0.90041 0.15047 0.07438 0.17488 1.17443 0.81419 0.80002 0.13261 0.85546 0.82199 0.82315 0.06121 0.05178 0.12487 1.17444 0.81418 0.80095 0.13565 0.86416 0.81563 0.81966 0.04884 0.05608 0.12883 0.51683 0.24818 0.51305 0.23213 0.52087 0.25855 0.52044 0.26110 0.50496 0.25527 0.50733 0.24128 0.50191 0.22462 0.51281 0.24276 0.50826 0.25441 0.51288 0.27169 0.51277 0.28384 0.50588 0.23990 0.50819 0.25181 0.51309 0.27126 0.51278 0.28093 0.50825 0.25330 0.51500 0.29145 0.50525 0.23256 0.50652 0.24237 0.51478 0.28695 0.51481 0.28898 0.50646 0.23349 0.50603 0.24021 0.51522 0.28997 0.51533 0.30069 0.51492 0.26723 0.51528 0.30016 0.51477 0.26658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N 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 -0.287861 -0.294739 -0.294464 -0.280719 -0.275112 -0.122284 -0.119878 0.384863 -0.549681 -0.332718 -0.398156 -0.405733 -0.433486 -0.417124 -0.438678 -0.411035 -0.389877 -0.396625 -0.393317 -0.402999 -0.394378 -0.391538 0.340271 0.341571 0.234991 0.254826 0.220586 0.218469 0.239774 0.251392 0.273477 0.244428 0.237330 0.215433 0.203394 0.254229 0.240001 0.215651 0.206290 0.238452 0.193546 0.262195 0.251115 0.198272 0.196205 0.260052 0.253760 0.194807 0.183972 0.217844 0.184561 0.218647 0.00000 -14.02549 -14.02338 -10.03148 -10.02962 -9.96490 -9.94735 -9.94637 -9.94470 -9.92523 -9.92512 -9.92332 -9.92023 -9.91207 -9.89026 -9.88934 -9.88739 -9.88714 -9.88664 -9.88286 -0.99505 -0.99092 -0.93650 -0.91251 -0.91027 -0.85813 -0.85594 -0.72567 -0.71873 -0.70767 -0.68539 -0.68246 -0.67120 -0.65032 -0.61749 -0.60203 -0.57481 -0.56411 -0.55960 -0.52745 -0.52443 -0.49511 -0.49241 -0.47478 -0.47206 -0.46754 -0.44605 -0.44211 -0.41989 -0.41495 -0.40841 -0.40527 -0.40230 -0.40144 -0.39683 -0.38920 -0.38597 -0.37708 -0.37426 -0.37190 -0.36513 -0.36387 -0.36033 -0.35457 -0.34758 -0.33956 -0.33735 -0.33538 -0.32559 -0.30913 -0.30398 -0.30031 -0.29512 -0.29295 -0.28765 -0.28573 -0.27638 -0.27368 -0.27312 -0.27079 -0.25947 -0.24090 -0.23776 -0.21994 -0.21745 -0.20374 -0.19591 -0.19207 0.00071 0.00589 0.01159 0.04350 0.06078 0.07154 0.08159 0.09069 0.09140 0.09594 0.10094 0.10249 0.11001 0.11238 0.11424 0.11764 0.12006 0.12174 0.12598 0.12984 0.13532 0.13831 0.14136 0.14469 0.15127 0.15725 0.16131 0.16331 0.16652 0.16896 0.17365 0.17632 0.17798 0.18615 0.18814 0.19087 0.19300 0.19721 0.20176 0.20330 0.20634 0.21162 0.21561 0.21979 0.22035 0.22755 0.22949 0.23265 0.23452 0.23895 0.24289 0.24690 0.25441 0.26315 0.26493 0.27229 0.27909 0.28210 0.29833 0.30287 0.30755 0.30982 0.31436 0.31934 0.32217 0.32587 0.32830 0.33194 0.33869 0.34420 0.35106 0.35634 0.36578 0.37244 0.38130 0.38349 0.39150 0.39941 0.39995 0.40673 0.41680 0.41961 0.42419 0.42689 0.43198 0.43670 0.44107 0.44564 0.45491 0.46257 0.46730 0.47508 0.47890 0.48168 0.48774 0.49548 0.50602 0.51280 0.51644 0.52418 0.53331 0.54133 0.56531 0.58239 0.59650 0.63141 0.64361 0.67429 0.70303 0.72019 0.72749 0.75573 0.77372 0.79171 0.79289 0.80130 0.82067 0.83496 0.84728 0.85555 0.86043 0.86992 0.87592 0.88109 0.89805 0.90203 0.91244 0.92039 0.92820 0.93619 0.94927 0.95443 0.96238 0.98583 0.99418 1.00457 1.02264 1.03142 1.04157 1.04251 1.05082 1.06504 1.07096 1.07587 1.07901 1.09472 1.10465 1.11346 1.12938 1.13176 1.14073 1.15046 1.16056 1.16308 1.17495 1.18230 1.19742 1.20849 1.22328 1.23147 1.23899 1.25944 1.26522 1.27674 1.29386 1.31000 1.31761 1.36146 1.37073 1.39266 1.42649 1.45875 1.46816 1.50481 1.51963 1.73808 1.76820 1.79055 1.80205 1.82598 22.37764 22.41705 22.43864 22.49437 22.50035 22.52116 22.58115 22.59048 22.61130 22.61447 22.62079 22.62827 22.64655 22.66982 22.67258 22.67816 22.68373 31.52114 31.52430 41.52706 41.54718 41.56695 41.57852 41.61170 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 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 1.13256 0.85914 0.95705 0.96302 1.13505 0.92478 1.29055 0.37768 0.20654 0.43492 1.13234 0.85937 0.94247 0.90898 1.19483 0.98348 1.25132 0.39963 0.18672 0.45324 1.13234 0.85938 0.94122 0.90740 1.18220 0.99022 1.25624 0.39393 0.19818 0.46400 1.13248 0.85922 0.96429 0.87387 1.07183 1.24864 1.07115 0.32071 0.44039 0.35298 1.13248 0.85921 0.96521 0.87290 1.07626 1.24340 1.07126 0.32216 0.43295 0.35165 1.15914 0.83114 0.81822 0.68882 1.05251 0.95772 1.08196 0.17809 0.08132 0.27469 1.15914 0.83114 0.81811 0.68874 1.05313 0.95833 1.08072 0.17787 0.08437 0.27287 1.17454 0.81383 0.75173 0.47501 0.78243 0.84125 0.86294 0.00877 -0.06835 0.03370 1.17427 0.81420 0.72850 0.65788 0.91469 0.82935 0.92799 0.19600 0.08125 0.22347 1.17446 0.81423 0.75022 0.60589 0.80120 0.83783 0.92233 0.11511 0.08717 0.19247 1.17438 0.81403 0.74350 0.65222 0.85496 0.84549 0.90091 0.15400 0.07118 0.13058 1.17441 0.81401 0.74614 0.65388 0.84278 0.84816 0.90092 0.16637 0.07988 0.12970 1.17431 0.81421 0.73193 0.63810 0.96008 0.74927 0.92591 0.22378 0.06200 0.12254 1.17431 0.81424 0.73297 0.64213 0.85564 0.96123 0.81904 0.14185 0.18144 0.07845 1.17431 0.81421 0.73201 0.63818 0.95987 0.74768 0.92754 0.22538 0.06192 0.12222 1.17432 0.81424 0.73311 0.63821 0.86235 0.95267 0.82027 0.14799 0.17509 0.07755 1.17428 0.81423 0.72343 0.62975 0.90693 0.90265 0.85159 0.16651 0.15183 0.05265 1.17428 0.81425 0.72309 0.63062 0.93714 0.85961 0.86647 0.20448 0.06954 0.10323 1.17428 0.81423 0.72351 0.62916 0.90802 0.90296 0.85015 0.16761 0.15355 0.04965 1.17428 0.81425 0.72293 0.63167 0.93781 0.86071 0.86465 0.20294 0.07464 0.10054 1.17431 0.81427 0.72336 0.62375 0.89025 0.86725 0.89485 0.14587 0.09682 0.16650 1.17431 0.81427 0.72338 0.62384 0.89181 0.86510 0.89536 0.14885 0.09255 0.16792 1.17449 0.81429 0.79855 0.13057 0.84323 0.80649 0.82331 0.07171 0.06272 0.12124 1.17450 0.81429 0.79878 0.12896 0.84381 0.80339 0.82445 0.06879 0.06215 0.12019 0.51361 0.25259 0.51312 0.23649 0.51632 0.26835 0.51573 0.27377 0.50158 0.24535 0.51252 0.26212 0.50269 0.22390 0.51478 0.26199 0.51069 0.24524 0.51379 0.27671 0.51382 0.28733 0.51094 0.22397 0.51041 0.24300 0.51384 0.27674 0.51376 0.28673 0.51233 0.23854 0.51348 0.29314 0.51068 0.25656 0.50892 0.24290 0.51349 0.29086 0.51341 0.29192 0.51084 0.25675 0.50862 0.24031 0.51360 0.29366 0.51308 0.30689 0.51497 0.26515 0.51309 0.30658 0.51494 0.26443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N 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 -0.281300 -0.312380 -0.325104 -0.335581 -0.327488 -0.123613 -0.124411 0.324151 -0.547594 -0.300915 -0.341255 -0.356258 -0.402114 -0.401302 -0.403330 -0.395804 -0.373861 -0.382719 -0.373125 -0.384422 -0.397234 -0.397397 0.353394 0.360683 0.233796 0.250390 0.215325 0.210499 0.253073 0.225364 0.273414 0.223233 0.244070 0.209500 0.198852 0.265086 0.246592 0.209415 0.199509 0.249133 0.193380 0.232763 0.248176 0.195644 0.194670 0.232404 0.251068 0.192738 0.180027 0.219887 0.180335 0.220637 0.00000 -7.34927456e-01 3.26855690e-02 -4.35826287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8680 0.0831 -1.1078 2.1734 -133.4165 -125.8325 -148.9220 8.1656 2.5951 4.3092 2.6405 10.2245 -12.8650 8.1656 2.5951 4.3092 3.1300 -65.6132 4.3580 -29.6935 27.9197 -0.0303 0.9803 -19.1527 -15.5178 8.9540 -3891.2050 -4744.0350 -1422.0222 -0.8386 -386.2517 90.1829 75.2015 -404.0578 27.5277 -1538.8819 -897.7642 -1066.1591 13.8267 -190.7719 1.4367 0 -1148.7793815 4.882E-9 2.783E-5 1.9631191,7.6016864,-9.5648055,6.0709381,1.9293911,3.2037613 C01 [X(C17H28N2O5)] -0.7349275 0.0326856 -0.4358263 @ -0.000047589 0.000004233 -0.000018768 0.000004739 -0.000046147 0.000062608 0.000031596 0.000030088 -0.000069529 0.000012761 0.000022528 0.000032181 0.000017509 -0.000007578 -0.000018639 0.000034242 -0.000024602 -0.000069751 0.000026321 -0.000022452 0.000026391 0.000061226 0.000108543 0.000047331 0.000042043 -0.000030375 -0.000083561 0.000003073 0.000007998 0.000035286 -0.000056304 -0.000098415 0.000018948 0.000015933 -0.000062957 -0.000056987 0.000007444 0.000038536 0.000027529 -0.000018625 0.000010302 0.000061486 -0.000001155 -0.000017084 -0.000015813 0.000026934 0.000018274 0.000008080 -0.000030633 0.000018495 0.000011227 0.000049813 -0.000042637 -0.000001617 -0.000016854 -0.000001045 -0.000026277 -0.000005125 0.000007545 -0.000041117 0.000017286 0.000011212 -0.000027611 0.000003090 -0.000019538 0.000021235 -0.000066993 0.000023932 -0.000062862 -0.000064640 0.000034686 0.000019465 -0.000020975 -0.000001339 0.000015195 0.000004221 0.000002474 0.000005654 0.000007771 -0.000001315 -0.000011896 0.000011086 -0.000007293 -0.000004849 0.000004924 0.000018229 0.000005040 0.000006666 0.000001677 -0.000009764 0.000001118 -0.000009070 0.000019124 0.000004140 0.000023059 0.000043017 0.000001629 -0.000003648 0.000001189 -0.000002072 -0.000022513 0.000011264 -0.000000615 0.000014705 0.000008878 0.000007464 0.000017809 0.000000884 -0.000008065 -0.000007933 -0.000001241 -0.000001403 -0.000000184 -0.000005670 -0.000015077 -0.000002995 -0.000003452 0.000005583 0.000002347 -0.000009145 0.000002545 -0.000007401 0.000012734 -0.000006669 0.000012055 -0.000010127 -0.000019262 -0.000012372 0.000033107 -0.000028992 0.000007919 0.000010373 0.000006053 -0.000000182 -0.000007644 0.000010542 0.000000077 0.000017119 -0.000008837 -0.000009755 0.000011693 0.000008120 0.000004877 -0.000010099 -0.000007114 0.000003245 0.000013591 -0.000013790 0.000006988 0.000010242 0.000006572 0.000003337 -0.000009029 -0.000001655 0.000003657 -0.000015424 312.19229999999976 AuxInfo=1/0/N:21,22,17,18,19,20,9,13,14,15,16,10,11,12,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:15.3,16.3,20.1,21.1/rA:52OOOO1O1NNCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1s9;s2s8;s3s8;s6;s6;s7;s7;s13;s14;s15;s16;s17s18;s19s20;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000201763 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,9,13,14,15,16,10,11,12,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:15.3,16.3,20.1,21.1/rA:52OOOO1O1NNCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1s9;s2s8;s3s8;s6;s6;s7;s7;s13;s14;s15;s16;s17s18;s19s20;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16945.inp" -scrdir="/scratch/" chk=000201763-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 000201763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000096 0.082050 0.023980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.169828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.1622960659 296 688 296 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H28N2O5 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 0 312.19229999999976 AuxInfo=1/0/N:21,22,17,18,19,20,9,13,14,15,16,10,11,12,23,24,8,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:15.3,16.3,20.1,21.1/rA:52OOOO1O1NNCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s1s9;s2s8;s3s8;s6;s6;s7;s7;s13;s14;s15;s16;s17s18;s19s20;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620828 0.2203236 0.1470000 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= 20100 NPrTT= 101164 LenC2= 17886 LenP2D= 55126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.08D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.27592573231 -1148.13649752575 0.139428206561 -1148.59397403748 -0.457476511725 -1148.61515408198 -0.021180044503 -1148.76077679169 -0.145622709711 -1148.77804901106 -0.017272219364 -1148.77896828057 -0.000919269514 -1148.77911029454 -0.000142013968 -1148.77912774118 -0.000017446640 -1148.77943624333 -0.000308502153 -1148.77944093280 -0.000004689472 -1148.77943903269 0.000001900113 -1148.77944171362 -0.000002680935 -1148.77944183947 -0.000000125850 -1148.77944184541 -0.000000005933 -1148.77944184584 -0.000000000433 -1148.77944184599 -0.000000000146 -1148.77944184597 0.000000000013 -1148.77944185 18 1.143266300435e+03 -7.412276492089e+03 2.756068453742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 790000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 2.51D+02 5.58D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.40D+02 2.16D+00. 156 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.39D-01 3.31D-02. 156 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 7.76D-05 5.42D-04. 85 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 6.30D-09 4.64D-06. 5 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.05D-13 5.71D-08. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.76D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 716 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.358 0.686 217.575 0.329 15.559 165.230 361.214 -0.916 373.997 0.065 39.779 277.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11666.500S Wed Nov 8 18:43:50 2017 -18.79037 -18.78738 -18.75717 -18.73290 -18.73191 -14.02550 -14.02338 -10.03147 -10.02963 -9.96488 -9.94735 -9.94637 -9.94470 -9.92523 -9.92513 -9.92333 -9.92023 -9.91207 -9.89026 -9.88934 -9.88739 -9.88714 -9.88664 -9.88286 -0.99505 -0.99092 -0.93650 -0.91251 -0.91027 -0.85813 -0.85595 -0.72567 -0.71873 -0.70767 -0.68539 -0.68246 -0.67119 -0.65032 -0.61749 -0.60203 -0.57481 -0.56411 -0.55960 -0.52745 -0.52443 -0.49511 -0.49241 -0.47479 -0.47207 -0.46755 -0.44604 -0.44210 -0.41989 -0.41495 -0.40841 -0.40527 -0.40230 -0.40144 -0.39683 -0.38920 -0.38597 -0.37708 -0.37426 -0.37190 -0.36513 -0.36386 -0.36032 -0.35457 -0.34758 -0.33956 -0.33735 -0.33538 -0.32559 -0.30913 -0.30398 -0.30031 -0.29513 -0.29295 -0.28765 -0.28573 -0.27638 -0.27368 -0.27312 -0.27079 -0.25947 -0.24090 -0.23776 -0.21995 -0.21746 -0.20374 -0.19591 -0.19207 0.00071 0.00589 0.01159 0.04348 0.06076 0.07155 0.08159 0.09068 0.09138 0.09594 0.10093 0.10249 0.11001 0.11238 0.11423 0.11763 0.12006 0.12174 0.12597 0.12984 0.13532 0.13832 0.14135 0.14470 0.15127 0.15723 0.16131 0.16331 0.16651 0.16894 0.17365 0.17632 0.17794 0.18615 0.18813 0.19086 0.19299 0.19721 0.20175 0.20331 0.20633 0.21163 0.21561 0.21980 0.22036 0.22755 0.22950 0.23266 0.23452 0.23896 0.24289 0.24690 0.25439 0.26316 0.26494 0.27229 0.27909 0.28210 0.29832 0.30287 0.30755 0.30982 0.31437 0.31934 0.32216 0.32586 0.32824 0.33193 0.33865 0.34416 0.35104 0.35634 0.36575 0.37240 0.38128 0.38347 0.39149 0.39939 0.39993 0.40672 0.41680 0.41959 0.42416 0.42686 0.43195 0.43672 0.44106 0.44565 0.45492 0.46256 0.46730 0.47510 0.47891 0.48170 0.48772 0.49547 0.50601 0.51279 0.51644 0.52418 0.53330 0.54127 0.56532 0.58234 0.59651 0.63142 0.64360 0.67429 0.70304 0.72018 0.72748 0.75570 0.77370 0.79165 0.79285 0.80129 0.82067 0.83498 0.84728 0.85555 0.86045 0.86995 0.87594 0.88111 0.89804 0.90204 0.91245 0.92040 0.92820 0.93620 0.94929 0.95443 0.96239 0.98584 0.99418 1.00456 1.02264 1.03142 1.04158 1.04251 1.05081 1.06504 1.07097 1.07587 1.07901 1.09472 1.10463 1.11346 1.12939 1.13176 1.14071 1.15045 1.16056 1.16309 1.17496 1.18230 1.19741 1.20848 1.22330 1.23146 1.23899 1.25944 1.26522 1.27675 1.29386 1.31004 1.31760 1.36145 1.37071 1.39265 1.42648 1.45876 1.46816 1.50483 1.51963 1.73810 1.76820 1.79053 1.80206 1.82595 22.37764 22.41705 22.43865 22.49437 22.50035 22.52116 22.58114 22.59048 22.61129 22.61447 22.62079 22.62827 22.64656 22.66982 22.67258 22.67816 22.68373 31.52113 31.52429 41.52705 41.54717 41.56696 41.57851 41.61169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N 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 -0.281294 -0.312303 -0.325133 -0.335481 -0.327544 -0.123557 -0.124587 0.324491 -0.547765 -0.300919 -0.341471 -0.356356 -0.402398 -0.401370 -0.403338 -0.395732 -0.373916 -0.382810 -0.373273 -0.384593 -0.396945 -0.397085 0.353109 0.360802 0.233801 0.250417 0.215307 0.210486 0.253192 0.225361 0.273434 0.223253 0.244210 0.209548 0.198857 0.265167 0.246648 0.209420 0.199500 0.249190 0.193405 0.232763 0.248193 0.195645 0.194696 0.232429 0.251099 0.192750 0.179963 0.219857 0.180272 0.220605 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 O O O O O N N C C C C C C C C C C C C C C C C C -0.281294 -0.312303 -0.325133 -0.335481 -0.327544 -0.123557 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