Gaussian 09 GINC-KIMIK2022 CBGUSER 000266118 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.27989999999977 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,25,24,11,12,7,8,9,10,21,22,23,6,5,3,2,4,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:49SOO1O1NN2CCCCC3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s3s5s9;s2s4s10;s1s5s6;s1;s6s24;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s5;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23833.inp" -scrdir="/scratch/" chk=000266118.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 000266118 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 32 16 16 16 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 24 24 25 23 24 22 47 21 22 21 23 46 23 25 9 11 13 26 10 12 14 27 10 21 28 22 29 12 15 16 17 30 31 18 32 33 19 34 35 20 36 37 19 38 39 20 40 41 42 43 44 45 25 48 49 1.8024 1.7412 1.369 0.9984 1.2054 1.2133 1.4291 1.3955 1.0358 1.32 1.4125 1.5527 1.5127 1.5458 1.1245 1.5553 1.5142 1.5457 1.1212 1.5368 1.5362 1.1212 1.5156 1.1246 1.345 1.5087 1.5094 1.5311 1.109 1.1071 1.5311 1.1079 1.1085 1.5329 1.1116 1.1125 1.5335 1.1107 1.1128 1.532 1.1074 1.1063 1.5328 1.1067 1.1064 1.1058 1.1072 1.1057 1.1076 1.3629 1.0753 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 22 21 21 23 23 9 9 9 11 11 13 10 10 10 12 12 14 7 7 7 10 10 21 8 8 8 9 9 22 7 7 12 8 8 11 7 7 7 17 17 30 8 8 8 18 18 32 11 11 11 19 19 34 12 12 12 20 20 36 13 13 13 19 19 38 14 14 14 20 20 40 15 15 15 17 17 42 16 16 16 18 18 44 3 3 5 2 2 4 1 1 5 1 1 25 6 6 24 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 24 47 23 46 46 25 11 13 26 13 26 26 12 14 27 14 27 27 10 21 28 21 28 28 9 22 29 22 29 29 12 15 15 11 16 16 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 20 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 5 9 9 4 10 10 5 6 6 25 48 48 24 49 49 89.5845 112.8279 124.101 119.0631 116.6826 111.3987 112.1493 108.1222 108.5307 111.8455 107.6232 108.4627 112.7038 108.481 108.7375 110.6289 107.1942 109.0214 110.9779 107.785 108.3523 110.2737 108.6257 110.815 111.1617 108.2566 108.9818 110.0094 109.141 109.259 123.2449 114.2064 122.4529 123.7874 113.3178 122.8432 111.8335 109.5616 109.9897 109.5208 109.426 106.3574 111.5437 110.0848 109.6266 110.228 109.4491 105.7413 113.1321 107.8919 110.9678 109.7096 109.4173 105.4206 112.8909 108.2059 110.863 109.8379 109.3941 105.3684 110.1858 110.1408 109.9207 110.2551 110.358 105.8998 110.1181 110.3459 109.9213 110.1915 110.2124 105.9768 110.5106 109.9453 109.8132 110.3239 109.9779 106.1798 110.7267 109.9701 109.6817 110.3166 109.8743 106.1692 122.4223 124.7422 112.8267 119.642 110.951 129.407 118.4006 112.6545 128.9351 110.0984 121.3719 128.5295 116.2492 116.675 127.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 24 24 23 23 47 47 23 23 46 46 21 21 46 46 25 25 23 23 11 11 11 13 13 13 26 26 26 9 9 13 13 26 26 9 9 9 11 11 11 26 26 26 12 12 12 14 14 14 27 27 27 10 10 14 14 27 27 10 10 10 12 12 12 27 27 27 7 7 7 21 21 21 28 28 28 7 7 10 10 28 28 8 8 9 9 29 29 7 7 15 15 7 7 7 12 12 12 8 8 8 11 11 11 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 1 1 48 48 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 24 24 24 24 23 23 24 24 22 22 21 21 21 21 23 23 23 23 23 23 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 12 15 15 15 15 15 15 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 5 6 25 48 4 10 3 9 3 9 1 6 1 6 1 5 24 49 10 21 28 10 21 28 10 21 28 12 15 12 15 12 15 17 30 31 17 30 31 17 30 31 9 22 29 9 22 29 9 22 29 11 16 11 16 11 16 18 32 33 18 32 33 18 32 33 8 22 29 8 22 29 8 22 29 3 5 3 5 3 5 2 4 2 4 2 4 8 16 8 16 19 34 35 19 34 35 20 36 37 20 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 6 49 6 49 -178.8285 0.139 -0.8039 179.0043 -0.4642 179.5626 12.9589 -168.0738 -162.3841 16.5831 -148.1837 33.0413 27.2609 -151.5142 0.5498 179.3822 -1.2426 179.3797 45.1708 166.016 -74.0108 168.9466 -70.2082 49.765 -73.5927 47.2524 167.2257 -13.5661 169.9181 -135.2342 48.2501 105.7312 -70.7846 -176.1781 62.1953 -54.375 -52.2194 -173.846 69.5837 66.3175 -55.3091 -171.8794 40.6552 161.59 -79.6746 163.5098 -75.5554 43.1799 -78.0495 42.8853 161.6206 -8.9346 173.6174 -130.5799 51.9721 110.6673 -66.7807 -179.3169 57.9891 -57.928 -55.2159 -177.9098 66.1731 62.4223 -60.2716 -176.1887 -59.4223 -179.3213 60.8133 -178.7869 61.3141 -58.5512 59.595 -60.304 179.8307 -38.2091 142.8518 83.0761 -95.8631 -156.6138 24.447 86.8073 -93.1626 -151.5458 28.4844 -31.7522 148.278 -4.9794 172.231 171.2542 -11.5354 -49.7374 71.8159 -173.1633 133.7159 -104.7309 10.29 -52.0053 69.7742 -175.1438 130.5192 -107.7013 7.3807 57.2583 -64.5931 179.0934 178.9084 57.057 -59.2565 -64.8684 173.2802 56.9667 57.8154 -64.0469 179.4248 -179.5727 58.565 -57.9633 -63.6766 174.4611 57.9329 53.7718 175.7944 -67.7293 -66.7531 55.2695 171.7458 178.0479 -59.9295 56.5468 53.518 175.6917 -67.9073 -67.3368 54.8369 171.238 177.4684 -60.3579 56.0432 -57.3763 -179.1759 64.0273 64.4073 -57.3923 -174.1891 -178.9518 59.2486 -57.5481 -56.1661 -178.1369 65.1456 65.7878 -56.183 -172.9005 -177.6021 60.4271 -56.2904 1.3272 -179.3698 -178.4635 0.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 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 49 49 49 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= 102974 LenC2= 17484 LenP2D= 54161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00379 0.00505 0.00516 0.00572 0.00597 0.00602 0.00688 0.00872 0.01124 0.01319 0.01361 0.01639 0.01664 0.01907 0.01962 0.02078 0.02106 0.02172 0.02332 0.02347 0.02562 0.02675 0.03046 0.03372 0.03709 0.03814 0.03868 0.03967 0.04168 0.04227 0.04331 0.04468 0.04634 0.04677 0.04787 0.04855 0.04875 0.04993 0.05078 0.05290 0.05393 0.05552 0.05595 0.05608 0.05807 0.05946 0.06088 0.06147 0.06274 0.06963 0.06970 0.07852 0.07903 0.07960 0.07970 0.08292 0.08360 0.08621 0.08749 0.09549 0.09592 0.10724 0.11135 0.12083 0.12093 0.14157 0.14353 0.14967 0.15002 0.15539 0.15889 0.15999 0.16210 0.16620 0.16734 0.17721 0.19062 0.19992 0.21054 0.21414 0.22203 0.22342 0.22826 0.23816 0.24934 0.25098 0.25215 0.25635 0.26084 0.26561 0.26984 0.27066 0.27559 0.28007 0.28152 0.28283 0.28517 0.28714 0.28941 0.29494 0.29707 0.30112 0.30421 0.30789 0.30937 0.31115 0.31308 0.31433 0.31602 0.31860 0.32321 0.32428 0.32522 0.32708 0.32765 0.32860 0.32878 0.32891 0.32904 0.32929 0.32973 0.32986 0.33033 0.33051 0.33108 0.34877 0.35082 0.36563 0.40302 0.41064 0.42696 0.43106 0.46758 0.48006 0.49895 0.51024 0.58942 0.60597 0.87466 0.99839 RFO step: Lambda=-1.45047860D-07. 1 2 0.00154168 0.00000098 0.00000232 0.00000223 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 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 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 D157 D158 D159 D160 D161 3.54020 3.39508 2.63055 1.88466 2.37363 2.38030 2.67634 2.63576 1.94190 2.48861 2.64625 2.92422 2.89224 2.95319 2.10003 2.95764 2.90181 2.95199 2.10458 2.94162 2.92285 2.09502 2.86745 2.08805 2.59004 2.88406 2.88485 2.91342 2.09083 2.09845 2.91376 2.09046 2.09622 2.93075 2.10216 2.08333 2.92791 2.10353 2.08301 2.91520 2.09637 2.09168 2.91356 2.09743 2.09174 2.09221 2.09530 2.09201 2.09479 2.61488 2.05504 2.06052 1.50798 1.91169 2.20144 2.01512 2.04944 1.95360 1.97464 1.89862 1.87637 1.92857 1.91481 1.86705 1.95507 1.90594 1.88817 1.93296 1.90038 1.87924 1.92405 1.90834 1.90451 1.94927 1.87397 1.90289 1.92158 1.90199 1.89915 1.93175 1.91107 1.89782 2.14425 1.97039 2.16851 2.14051 1.97346 2.16884 1.96925 1.89882 1.89564 1.92056 1.90197 1.87513 1.97336 1.91115 1.89155 1.92153 1.90197 1.86060 1.98057 1.87377 1.95304 1.87514 1.92103 1.85346 1.98553 1.87795 1.94557 1.87455 1.92224 1.85100 1.92747 1.91020 1.91861 1.90953 1.93191 1.86499 1.92613 1.91549 1.91513 1.90767 1.93362 1.86480 1.92313 1.91400 1.91135 1.93109 1.91211 1.87140 1.91829 1.91615 1.91268 1.93161 1.91185 1.87269 2.15907 2.15087 1.97322 2.11689 1.97555 2.19073 2.06974 1.98846 2.22490 1.93859 2.09785 2.24662 2.03585 2.06895 2.17816 3.13931 0.01082 -0.01935 3.10624 -0.01309 3.13339 0.03562 -3.11233 -2.90155 0.23368 -2.52918 0.59732 0.40443 -2.75226 0.00083 -3.12626 -0.01726 -3.13690 0.75022 2.89954 -1.30377 2.90049 -1.23338 0.84650 -1.36671 0.78261 2.86248 -0.12752 3.02266 -2.26115 0.88902 1.96759 -1.16543 -3.11484 1.03185 -1.00417 -0.93720 -3.07370 1.17347 1.14635 -0.99015 -3.02616 0.79468 2.91644 -1.29984 2.94248 -1.21894 0.84796 -1.30005 0.82171 2.88861 -0.17588 2.99401 -2.30833 0.86156 1.91171 -1.20159 -3.08010 1.05355 -0.96961 -0.91918 -3.06872 1.19130 1.15679 -0.99275 -3.01592 -1.09410 3.08515 0.99320 3.06385 0.95991 -1.13204 0.97865 -1.12529 3.06594 -0.61321 2.53471 1.52107 -1.61419 -2.69408 0.45384 1.75443 -1.38203 -2.41319 0.73354 -0.31331 2.83342 -0.17300 2.93709 2.95903 -0.21407 -0.92158 1.14769 -3.10841 2.22874 -1.98518 0.04191 -0.90799 1.16632 -3.09431 2.26243 -1.94644 0.07611 0.98810 -1.11512 3.12477 3.11237 1.00915 -1.03414 -1.11896 3.06101 1.01771 0.99154 -1.11191 3.12714 3.13532 1.03186 -1.01226 -1.11302 3.06671 1.02258 0.94837 3.07808 -1.15605 -1.12011 1.00961 3.05865 -3.13096 -1.00124 1.04781 0.95548 3.08411 -1.14642 -1.12077 1.00786 3.06051 -3.12901 -1.00038 1.05227 -0.96710 -3.08668 1.13686 1.13652 -0.98306 -3.04270 -3.09596 1.06765 -0.99200 -0.97977 -3.09917 1.12264 1.12837 -0.99102 -3.05240 -3.10447 1.05932 -1.00206 0.02557 -3.13950 -3.09829 0.01983 -0.00009 0.00003 -0.00008 -0.00002 -0.00004 -0.00005 -0.00002 0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00004 -0.00016 0.00019 -0.00008 0.00005 0.00006 -0.00012 -0.00011 -0.00016 0.00012 0.00008 -0.00009 0.00012 -0.00008 -0.00009 0.00019 -0.00008 -0.00003 0.00010 -0.00009 0.00003 0.00000 0.00004 -0.00005 0.00006 -0.00008 0.00001 0.00012 -0.00007 -0.00006 0.00008 -0.00008 -0.00010 0.00012 -0.00003 0.00000 0.00007 -0.00005 -0.00010 0.00012 -0.00005 0.00007 0.00003 -0.00007 0.00005 -0.00024 0.00019 0.00002 0.00000 -0.00003 -0.00010 0.00004 0.00006 -0.00017 -0.00044 0.00062 0.00001 0.00006 -0.00007 0.00046 0.00018 -0.00040 0.00001 0.00019 -0.00015 -0.00089 -0.00061 0.00077 0.00106 -0.00028 0.00004 -0.00195 -0.00163 0.00009 -0.00021 -0.00044 -0.00021 -0.00099 -0.00107 -0.00089 -0.00092 -0.00100 -0.00082 -0.00090 -0.00098 -0.00080 0.00066 0.00015 0.00069 0.00019 0.00069 0.00019 0.00017 0.00006 0.00022 0.00033 0.00022 0.00038 0.00017 0.00007 0.00023 -0.00023 -0.00013 -0.00010 -0.00012 -0.00001 0.00002 -0.00021 -0.00011 -0.00008 -0.00018 -0.00051 -0.00018 -0.00052 -0.00015 -0.00048 0.00066 0.00052 0.00066 0.00073 0.00058 0.00073 0.00070 0.00055 0.00070 0.00084 0.00072 0.00063 0.00087 0.00075 0.00067 0.00074 0.00062 0.00053 -0.00037 -0.00065 -0.00020 -0.00049 -0.00031 -0.00059 -0.00192 -0.00228 -0.00170 -0.00207 -0.00174 -0.00210 -0.00006 0.00032 0.00050 0.00088 -0.00062 -0.00075 -0.00072 -0.00113 -0.00126 -0.00124 -0.00005 0.00000 -0.00005 -0.00039 -0.00035 -0.00039 -0.00044 -0.00040 -0.00032 -0.00030 -0.00026 -0.00018 -0.00052 -0.00048 -0.00040 -0.00031 -0.00032 -0.00026 -0.00024 -0.00025 -0.00019 -0.00041 -0.00042 -0.00035 0.00051 0.00053 0.00052 0.00052 0.00054 0.00052 0.00060 0.00061 0.00060 0.00040 0.00050 0.00046 0.00023 0.00033 0.00029 0.00031 0.00041 0.00037 0.00005 -0.00004 -0.00002 0.00003 -0.00005 -0.00003 -0.00006 -0.00014 -0.00012 -0.00022 -0.00035 -0.00032 -0.00010 -0.00022 -0.00020 -0.00019 -0.00031 -0.00029 0.00057 0.00033 0.00013 -0.00012 3.53968 3.39532 2.63035 1.88462 2.37366 2.38027 2.67621 2.63597 1.94195 2.48866 2.64617 2.92429 2.89214 2.95314 2.10001 2.95786 2.90184 2.95201 2.10462 2.94185 2.92280 2.09501 2.86744 2.08804 2.59001 2.88397 2.88475 2.91347 2.09088 2.09842 2.91380 2.09043 2.09621 2.93084 2.10214 2.08337 2.92794 2.10352 2.08305 2.91523 2.09635 2.09170 2.91358 2.09740 2.09176 2.09222 2.09528 2.09202 2.09477 2.61488 2.05502 2.06053 1.50807 1.91181 2.20148 2.01508 2.04916 1.95362 1.97484 1.89846 1.87640 1.92862 1.91462 1.86713 1.95510 1.90586 1.88820 1.93307 1.90033 1.87918 1.92432 1.90825 1.90437 1.94911 1.87383 1.90315 1.92176 1.90200 1.89894 1.93174 1.91098 1.89794 2.14436 1.97028 2.16851 2.14054 1.97361 2.16867 1.96940 1.89886 1.89564 1.92054 1.90193 1.87498 1.97355 1.91107 1.89160 1.92159 1.90185 1.86049 1.98041 1.87388 1.95312 1.87506 1.92115 1.85338 1.98544 1.87814 1.94550 1.87452 1.92234 1.85091 1.92750 1.91021 1.91865 1.90948 1.93197 1.86491 1.92614 1.91562 1.91506 1.90761 1.93369 1.86472 1.92303 1.91412 1.91131 1.93109 1.91218 1.87135 1.91818 1.91626 1.91264 1.93169 1.91189 1.87262 2.15913 2.15063 1.97342 2.11692 1.97556 2.19070 2.06965 1.98850 2.22495 1.93841 2.09740 2.24724 2.03586 2.06900 2.17809 3.13977 0.01100 -0.01975 3.10625 -0.01290 3.13324 0.03473 -3.11294 -2.90078 0.23474 -2.52946 0.59736 0.40248 -2.75389 0.00092 -3.12648 -0.01770 -3.13711 0.74923 2.89847 -1.30466 2.89957 -1.23438 0.84568 -1.36761 0.78163 2.86169 -0.12686 3.02281 -2.26046 0.88921 1.96828 -1.16524 -3.11467 1.03191 -1.00394 -0.93688 -3.07348 1.17385 1.14652 -0.99008 -3.02593 0.79445 2.91631 -1.29994 2.94236 -1.21896 0.84797 -1.30026 0.82161 2.88854 -0.17605 2.99351 -2.30851 0.86104 1.91156 -1.20207 -3.07943 1.05407 -0.96895 -0.91845 -3.06813 1.19203 1.15748 -0.99220 -3.01522 -1.09326 3.08587 0.99383 3.06472 0.96066 -1.13138 0.97939 -1.12467 3.06648 -0.61358 2.53406 1.52087 -1.61468 -2.69439 0.45325 1.75251 -1.38431 -2.41489 0.73147 -0.31505 2.83131 -0.17306 2.93740 2.95953 -0.21319 -0.92220 1.14695 -3.10913 2.22760 -1.98644 0.04067 -0.90803 1.16632 -3.09436 2.26205 -1.94678 0.07572 0.98766 -1.11551 3.12445 3.11207 1.00889 -1.03433 -1.11948 3.06053 1.01731 0.99124 -1.11224 3.12689 3.13508 1.03161 -1.01245 -1.11343 3.06629 1.02223 0.94888 3.07861 -1.15554 -1.11959 1.01014 3.05918 -3.13036 -1.00063 1.04841 0.95588 3.08461 -1.14597 -1.12053 1.00819 3.06080 -3.12870 -0.99997 1.05264 -0.96705 -3.08672 1.13684 1.13656 -0.98311 -3.04273 -3.09602 1.06750 -0.99212 -0.97999 -3.09951 1.12231 1.12827 -0.99125 -3.05261 -3.10465 1.05901 -1.00235 0.02614 -3.13917 -3.09816 0.01971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.008618 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.932779e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 24 24 25 23 24 22 47 21 22 21 23 46 23 25 9 11 13 26 10 12 14 27 10 21 28 22 29 12 15 16 17 30 31 18 32 33 19 34 35 20 36 37 19 38 39 20 40 41 42 43 44 45 25 48 49 1.8734 1.7966 1.392 0.9973 1.2561 1.2596 1.4163 1.3948 1.0276 1.3169 1.4003 1.5474 1.5305 1.5628 1.1113 1.5651 1.5356 1.5621 1.1137 1.5566 1.5467 1.1086 1.5174 1.1049 1.3706 1.5262 1.5266 1.5417 1.1064 1.1105 1.5419 1.1062 1.1093 1.5509 1.1124 1.1024 1.5494 1.1131 1.1023 1.5427 1.1094 1.1069 1.5418 1.1099 1.1069 1.1071 1.1088 1.107 1.1085 1.3837 1.0875 1.0904 -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 = 0.0001|-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 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 23 22 21 21 23 23 9 9 9 11 11 13 10 10 10 12 12 14 7 7 7 10 10 21 8 8 8 9 9 22 7 7 12 8 8 11 7 7 7 17 17 30 8 8 8 18 18 32 11 11 11 19 19 34 12 12 12 20 20 36 13 13 13 19 19 38 14 14 14 20 20 40 15 15 15 17 17 42 16 16 16 18 18 44 3 3 5 2 2 4 1 1 5 1 1 25 6 6 24 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 24 47 23 46 46 25 11 13 26 13 26 26 12 14 27 14 27 27 10 21 28 21 28 28 9 22 29 22 29 29 12 15 15 11 16 16 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 20 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 5 9 9 4 10 10 5 6 6 25 48 48 24 49 49 86.401 109.5317 126.1334 115.458 117.4241 111.9331 113.1388 108.7827 107.508 110.4992 109.7103 106.9743 112.0172 109.2021 108.184 110.7502 108.8839 107.6727 110.2401 109.34 109.1201 111.685 107.3708 109.0278 110.0987 108.976 108.8133 110.6813 109.4962 108.737 122.8565 112.8951 124.2465 122.6421 113.0708 124.2656 112.8299 108.7945 108.6119 110.04 108.9749 107.4372 113.0655 109.5008 108.3778 110.0958 108.9748 106.6045 113.4781 107.3588 111.9007 107.4378 110.067 106.1955 113.7626 107.5984 111.4731 107.404 110.1363 106.0545 110.4361 109.4465 109.9285 109.408 110.6902 106.8563 110.3593 109.7497 109.7286 109.3014 110.7882 106.8453 110.1875 109.6643 109.5121 110.6431 109.5561 107.2236 109.9098 109.7871 109.5888 110.6732 109.5412 107.2972 123.7059 123.2357 113.0574 121.2889 113.1909 125.5195 118.5875 113.9305 127.4771 111.0728 120.1977 128.7219 116.6455 118.5419 124.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D157 D158 D159 D160 24 24 23 23 47 47 23 23 46 46 21 21 46 46 25 25 23 23 11 11 11 13 13 13 26 26 26 9 9 13 13 26 26 9 9 9 11 11 11 26 26 26 12 12 12 14 14 14 27 27 27 10 10 14 14 27 27 10 10 10 12 12 12 27 27 27 7 7 7 21 21 21 28 28 28 7 7 10 10 28 28 8 8 9 9 29 29 7 7 15 15 7 7 7 12 12 12 8 8 8 11 11 11 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 1 1 48 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 24 24 24 23 23 24 24 22 22 21 21 21 21 23 23 23 23 23 23 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 12 15 15 15 15 15 15 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 5 6 25 48 4 10 3 9 3 9 1 6 1 6 1 5 24 49 10 21 28 10 21 28 10 21 28 12 15 12 15 12 15 17 30 31 17 30 31 17 30 31 9 22 29 9 22 29 9 22 29 11 16 11 16 11 16 18 32 33 18 32 33 18 32 33 8 22 29 8 22 29 8 22 29 3 5 3 5 3 5 2 4 2 4 2 4 8 16 8 16 19 34 35 19 34 35 20 36 37 20 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 6 49 6 179.8693 0.6201 -1.1086 177.9743 -0.7498 179.5301 2.041 -178.3235 -166.2467 13.3888 -144.9111 34.2241 23.172 -157.6927 0.0475 -179.1218 -0.9888 -179.7314 42.9843 166.1313 -74.7006 166.1858 -70.6673 48.5009 -78.3069 44.84 164.0082 -7.3062 173.1855 -129.5543 50.9374 112.7344 -66.7739 -178.4671 59.1204 -57.5344 -53.6979 -176.1103 67.2348 65.6811 -56.7313 -173.3862 45.5318 167.0998 -74.4755 168.5916 -69.8404 48.5844 -74.4874 47.0806 165.5054 -10.0769 171.5444 -132.2575 49.3638 109.5328 -68.8459 -176.4765 60.3641 -55.5548 -52.6652 -175.8246 68.2565 66.2789 -56.8804 -172.7994 -62.687 176.7662 56.906 175.5455 54.9987 -64.8614 56.0724 -64.4744 175.6655 -35.1342 145.2284 87.151 -92.4864 -154.3595 26.0031 100.5216 -79.1846 -138.2654 42.0285 -17.9511 162.3428 -9.9123 168.2828 169.5398 -12.2651 -52.8025 65.758 -178.0986 127.6971 -113.7424 2.401 -52.024 66.8254 -177.2911 129.6279 -111.5227 4.3609 56.6141 -63.8916 179.0364 178.3256 57.8199 -59.2521 -64.1117 175.3827 58.3106 56.8113 -63.708 179.1721 179.6408 59.1215 -57.9985 -63.7712 175.7095 58.5895 54.3374 176.3613 -66.237 -64.1776 57.8463 175.248 -179.3907 -57.3669 60.0348 54.7451 176.7064 -65.6853 -64.2153 57.7459 175.3543 -179.2789 -57.3176 60.2907 -55.4107 -176.8537 65.1373 65.118 -56.325 -174.334 -177.3853 61.1717 -56.8373 -56.1367 -177.5691 64.3225 64.6509 -56.7815 -174.8899 -177.8727 60.6948 -57.4135 1.4651 -179.8801 -177.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 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7.818162 9.898522 5.066235 3.418796 5.477658 4.579664 3.771653 2.876342 6.311435 2.805340 4.140685 2.186560 6.545782 2.179277 5.607719 1.108515 6.809517 5.629779 9.135898 11.513255 11.185725 5.293791 4.118492 5.849718 4.410376 7.208590 6.484971 3.809721 2.608841 4.350004 3.623889 3.083934 2.526402 6.730463 7.557295 3.092636 2.512517 6.109449 5.790522 1.784404 0.000000 2.902002 3.815088 3.219354 2.155082 1.027611 3.288383 3.945655 4.275168 2.527287 3.179507 5.016261 5.108269 4.270465 5.442050 6.355278 6.450452 5.809704 6.708641 6.564632 7.272662 2.076765 2.729786 2.078866 4.302968 4.309604 4.433465 4.078602 2.229527 3.932215 3.963667 4.108521 5.298161 5.834357 6.747434 7.159911 6.422091 7.166102 6.225671 6.270992 6.680956 7.538666 7.638263 6.534862 8.231911 7.621120 0.000000 4.920153 0.997322 5.024985 2.383586 4.326655 6.051331 5.712312 4.134236 4.389028 3.293500 6.163356 5.588612 6.912386 4.026394 7.640137 6.616926 8.262711 5.381428 8.570930 6.550721 4.418155 1.964864 4.967931 6.393701 6.741612 5.852427 4.248512 4.693976 3.437313 6.934089 7.008605 3.215141 4.210681 7.811841 8.142369 6.787009 7.609495 8.436121 9.091994 5.558359 5.662028 9.587198 8.710230 7.495952 6.729150 3.994280 0.000000 2.525039 7.414456 6.178960 6.638126 4.921542 3.413965 8.507960 9.320703 7.370468 7.940961 9.886864 10.201042 8.508953 10.197625 11.039444 11.628783 9.830436 11.622045 11.037875 12.327599 6.039028 7.157056 3.584229 1.087482 2.231582 8.511068 9.239998 7.383023 8.230787 7.648630 8.591042 9.798794 10.346274 11.142009 12.003915 11.681997 12.307521 9.915716 10.004409 11.666349 12.264349 11.972151 11.181810 13.343921 12.512261 5.270602 7.091475 0.000000 3.694230 7.694824 4.908314 7.103205 4.542432 2.146849 7.424618 9.049633 6.701391 7.594271 8.935128 9.583417 7.201246 10.081351 9.815666 11.088023 8.264976 11.525847 9.650099 11.926646 5.201614 7.308014 3.251712 2.196772 1.090378 7.216156 9.191683 6.923367 7.709602 6.177792 7.527088 9.952689 10.051640 9.753848 10.873811 11.310793 11.569802 8.153387 8.350274 11.739962 12.247680 10.440183 9.969499 12.978917 11.956933 5.312997 7.714216 2.686751 0.000000 0.3353113 0.1254778 0.0966583 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= 290 290 291 292 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 102974 LenC2= 17452 LenP2D= 53928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 291 291 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1469.57542769109 -1469.27468282334 0.300744867752 -1469.93355159838 -0.658868775041 -1469.99596546867 -0.062413870298 -1470.16321451325 -0.167249044572 -1470.17526575356 -0.012051240312 -1470.17807541506 -0.002809661499 -1470.17840121979 -0.000325804732 -1470.17842750103 -0.000026281245 -1470.17843049523 -0.000002994200 -1470.17834455742 0.000085937811 -1470.17835191231 -0.000007354890 -1470.17835092614 0.000000986169 -1470.17835207492 -0.000001148779 -1470.17835210385 -0.000000028928 -1470.17835210426 -0.000000000411 -1470.17835210458 -0.000000000314 -1470.17835210464 -0.000000000065 -1470.17835210 18 1.464868217084e+03 -8.308658394471e+03 2.942000332816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 9.16617209e-01 -7.61223653e-01 -7.85103028e-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 16 8 8 8 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 1 1 0.006906172 -0.036214799 -0.020464727 0.005585516 -0.021924643 0.020532254 -0.012570872 0.022364374 0.069445700 -0.035821751 0.006690357 -0.058510723 -0.003022827 0.004557695 -0.004779164 -0.002776783 0.006574598 0.004941201 -0.004979383 -0.007221626 0.005363673 -0.004503198 -0.003399464 -0.003282806 0.002647405 0.007910323 -0.002680079 -0.001750302 0.001819357 0.005615152 -0.005290897 0.012579593 0.005871877 0.007144150 -0.009919234 -0.006769314 -0.006946219 0.004477568 0.003642117 0.001997128 -0.010013067 -0.001994245 0.012690281 0.002470358 0.000781584 0.008170403 0.009094849 -0.001820469 -0.003499976 0.007278551 -0.002607041 0.004964934 -0.005086690 0.003904250 0.002684170 0.008551401 0.000667424 0.009173374 -0.002174571 -0.000830467 0.005259255 -0.025431677 -0.072407861 0.026910982 0.001272791 0.044794730 0.000605815 0.005992812 0.002614348 -0.013123688 0.000251310 0.000587284 0.015918413 0.021443370 0.012697584 -0.002947626 0.000368680 -0.007885213 0.000395311 -0.002173837 0.004227765 -0.001510605 -0.001224238 0.008613025 -0.000282242 -0.000794020 -0.011564576 0.001227074 -0.001271228 0.000278625 0.002017860 -0.001059582 -0.001661417 0.001047833 0.002530652 -0.000118444 -0.000113338 0.002257527 -0.000147086 -0.001976985 0.002551233 0.000275439 -0.006984992 0.003199591 0.003285388 0.001075866 -0.003282926 -0.000770025 -0.001454554 -0.008188140 -0.002472009 0.000978401 -0.001381317 0.001369992 -0.000410178 0.000561960 -0.000726433 -0.000759127 0.001031447 -0.002283553 0.000231034 -0.000627561 0.000690385 0.000898823 0.000836263 0.000850757 -0.001028670 -0.001233414 -0.001140169 0.001271292 0.000117661 -0.000958724 -0.001645009 -0.000186546 0.000944031 0.003501243 0.004340320 0.007955989 0.000147794 0.004626723 -0.002064571 -0.007199631 -0.002749769 -0.001793064 -0.002851676 -0.000193016 -0.000218389 0.072407861 0.013047301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1470.19677831386 -1470.19682386603 -0.000045552165 -1470.19682519291 -0.000001326878 -1470.19722303655 -0.000397843643 -1470.19722688164 -0.000003845088 -1470.19722321071 0.000003670928 -1470.19722845981 -0.000005249102 -1470.19722855802 -0.000000098206 -1470.19722855899 -0.000000000971 -1470.19722855952 -0.000000000525 -1470.19722855954 -0.000000000027 -1470.19722855958 -0.000000000034 -1470.19722856 12 1.463895364249e+03 -8.267625538484e+03 2.922002863018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123597 -18.829126 -18.784901 -18.747369 -14.051128 -14.008633 -10.054203 -10.013177 -10.001997 -9.939516 -9.936686 -9.935586 -9.926762 -9.922057 -9.906583 -9.903823 -9.902745 -9.897833 -9.896108 -9.894975 -9.893850 -9.892977 -9.890043 -9.889499 -9.887546 -7.724812 -5.746413 -5.742488 -5.736362 -1.035970 -0.963294 -0.952978 -0.905281 -0.853511 -0.792816 -0.750865 -0.740924 -0.734794 -0.694821 -0.694110 -0.676261 -0.661046 -0.647820 -0.622996 -0.590955 -0.570338 -0.557777 -0.555335 -0.545120 -0.527826 -0.509394 -0.504678 -0.498353 -0.480533 -0.465947 -0.456069 -0.445601 -0.439705 -0.430458 -0.417879 -0.413383 -0.403832 -0.399337 -0.394626 -0.386131 -0.383631 -0.378352 -0.373126 -0.368146 -0.364187 -0.363594 -0.352360 -0.351185 -0.345235 -0.338110 -0.330315 -0.325707 -0.321955 -0.319675 -0.314139 -0.300866 -0.295919 -0.293098 -0.290868 -0.283437 -0.278503 -0.276446 -0.272428 -0.262465 -0.255762 -0.252556 -0.248056 -0.234808 -0.208587 -0.202762 -0.193906 -0.077033 -0.069326 -0.032151 -0.022361 -0.014016 0.014201 0.023648 0.038139 0.071756 0.086326 0.089806 0.092010 0.096278 0.099415 0.103235 0.111656 0.118855 0.119968 0.125479 0.127083 0.130527 0.137237 0.141258 0.142505 0.146117 0.151291 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|48 H 1S|2S|49 H 1S|2S 0.74108 1.22729 0.97837 1.00734 1.09424 0.85019 1.79137 1.79893 1.80444 0.21138 0.21041 0.20978 0.61511 0.70978 0.77715 0.34671 0.61180 0.78645 1.13238 0.85932 0.95678 0.89235 1.21029 1.04101 1.19068 0.43881 0.25608 0.41361 1.13253 0.85913 0.97797 0.85598 1.31036 1.02210 1.04084 0.41151 0.34351 0.22873 1.13251 0.85918 0.97137 0.85984 1.06468 1.25751 1.06090 0.35742 0.44781 0.26053 1.15915 0.83109 0.82632 0.73180 0.95489 1.13078 1.03792 0.06111 0.39327 0.23306 1.15977 0.83035 0.89165 0.72890 0.94303 1.04715 0.93494 -0.02353 0.23067 0.23252 1.17429 0.81393 0.71637 0.65111 0.86317 0.85130 0.91775 0.01619 0.04939 0.17575 1.17433 0.81390 0.71880 0.65030 0.83385 0.88086 0.90020 0.05141 0.06026 0.14044 1.17429 0.81388 0.71615 0.67161 0.85321 0.86535 0.91649 0.07715 0.09843 0.14970 1.17428 0.81392 0.72393 0.62169 0.86567 0.83886 0.93656 0.05816 0.01945 0.15805 1.17441 0.81380 0.74292 0.47103 0.88327 0.89809 0.78272 -0.10391 -0.06994 0.15792 1.17439 0.81381 0.74137 0.47320 0.87882 0.89090 0.79846 -0.09400 -0.07627 0.17327 1.17430 0.81413 0.72193 0.64443 0.91164 0.85086 0.89264 0.19897 0.05429 0.17090 1.17429 0.81413 0.72187 0.64304 0.87295 0.88461 0.89947 0.06513 0.18191 0.18093 1.17425 0.81414 0.71927 0.68713 0.91217 0.86545 0.90005 0.19323 0.11842 0.20406 1.17425 0.81415 0.71926 0.68475 0.87059 0.90863 0.89783 0.13518 0.17925 0.20374 1.17429 0.81424 0.72187 0.63775 0.86042 0.88480 0.91324 0.06725 0.14803 0.19976 1.17429 0.81423 0.72171 0.63613 0.86310 0.88595 0.90883 0.08976 0.13032 0.19280 1.17431 0.81425 0.72384 0.62560 0.87008 0.87887 0.90234 0.08751 0.12066 0.19030 1.17431 0.81425 0.72365 0.62653 0.89413 0.85235 0.90641 0.15462 0.04699 0.19400 1.17457 0.81388 0.78559 0.31921 0.89295 0.74811 0.82405 0.12204 0.13834 0.05244 1.17470 0.81369 0.80892 0.29337 0.77145 0.84218 0.79821 0.17250 0.13059 0.07608 1.17447 0.81419 0.77084 0.46115 0.85802 0.82604 0.84935 -0.02111 0.16963 0.24102 1.17445 0.81421 0.75982 0.59168 0.88837 0.87485 0.83540 0.16944 0.14469 0.23308 1.17443 0.81426 0.77348 0.40405 0.85347 0.88905 0.84595 0.08230 0.13961 0.19058 0.50903 0.21830 0.51272 0.24400 0.51269 0.22396 0.50944 0.19387 0.51494 0.24649 0.51320 0.29280 0.51679 0.25855 0.51260 0.27874 0.51055 0.27976 0.51812 0.27094 0.51075 0.28319 0.51764 0.26651 0.51306 0.28711 0.51464 0.27513 0.51341 0.29314 0.51452 0.27383 0.51536 0.27978 0.51330 0.28650 0.51528 0.27942 0.51302 0.28320 0.48025 0.15511 0.47120 0.14754 0.50508 0.22625 0.51080 0.22882 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 S O O O 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 H H 0.228157 -0.391309 -0.182645 -0.271750 -0.359386 0.024564 -0.229234 -0.224360 -0.336249 -0.210570 0.249681 0.226054 -0.434085 -0.438331 -0.588170 -0.587633 -0.421639 -0.417125 -0.387762 -0.387236 0.128836 0.118322 -0.143607 -0.485995 -0.167192 0.272665 0.243273 0.263346 0.296690 0.238567 0.193998 0.224664 0.208658 0.209688 0.210943 0.206067 0.215850 0.199836 0.210230 0.193455 0.211650 0.204862 0.200195 0.205303 0.203780 0.364636 0.381255 0.268670 0.260381 0.00000 9.09043233e-01 -7.58526945e-01 -7.23456298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3106 -1.9280 -1.8388 3.5266 -138.9815 -146.4852 -163.1833 7.0626 3.5771 -3.0010 10.5685 3.0648 -13.6333 7.0626 3.5771 -3.0010 -44.7124 -16.0801 22.9671 30.0322 -24.5845 2.8162 46.5116 14.7417 18.2456 7.1501 -8952.0102 -3530.8630 -598.9226 -235.1354 -172.6605 -295.8784 -154.6967 -128.7245 -138.2736 -2339.2234 -1897.4337 -768.0227 -3.0766 -48.9418 -131.1549 0 -1470.1972286 4.748E-9 2.842E-5 7.8574373,2.2786049,-10.1360422,5.2508588,2.6594549,-2.2311553 C01 [X(C19H24N2O3S1)] 0.9090432 -0.7585269 -0.7234563 @ 0.000067356 0.000052829 0.000047573 -0.000022694 0.000057533 -0.000066221 0.000024410 0.000002085 -0.000035432 -0.000004439 0.000029404 0.000054853 0.000095646 0.000068446 -0.000013520 -0.000026203 0.000004494 0.000013719 0.000016660 0.000018977 -0.000010043 0.000020313 -0.000008636 0.000005154 -0.000052835 0.000061240 -0.000007278 -0.000063517 -0.000056339 0.000028207 0.000004144 0.000007241 0.000036948 0.000024577 -0.000011517 -0.000036991 0.000034952 -0.000029117 0.000004253 -0.000002410 -0.000000484 -0.000011430 -0.000016679 -0.000036126 -0.000008533 -0.000034661 -0.000012136 0.000011817 0.000005185 -0.000005692 -0.000001819 -0.000019677 0.000000812 -0.000003208 0.000005512 0.000002019 -0.000011058 -0.000000802 -0.000011412 -0.000005741 -0.000014021 -0.000019538 0.000024266 0.000020007 -0.000100213 -0.000012796 -0.000104157 -0.000055258 -0.000034252 -0.000087338 0.000094370 0.000014010 0.000042710 0.000001415 0.000021552 0.000014397 0.000002302 -0.000001710 -0.000007201 -0.000007593 -0.000005277 0.000018375 0.000003251 0.000002433 0.000001961 0.000016835 -0.000001297 -0.000008973 0.000006626 -0.000006353 -0.000006831 0.000003641 0.000005466 -0.000007825 0.000003892 0.000006350 -0.000003646 -0.000014479 -0.000000370 0.000010647 0.000005881 -0.000008540 0.000020103 -0.000013427 0.000012957 0.000010747 -0.000004084 0.000001854 -0.000002155 0.000007566 -0.000012126 0.000009233 0.000005730 -0.000009564 0.000005097 0.000009458 0.000000117 0.000004201 -0.000011220 0.000007222 -0.000008600 -0.000020335 -0.000001088 0.000009377 0.000003093 -0.000013092 0.000012872 -0.000004733 0.000002480 0.000004478 -0.000014047 0.000008889 0.000001193 -0.000005169 -0.000006274 -0.000017985 -0.000035641 0.000010691 0.000002903 0.000013452 0.000019796 0.000023634 -0.000020070 -0.000024666 0.000001961 0.000014675 0.000008070 336.27989999999977 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,25,24,11,12,7,8,9,10,21,22,23,6,5,3,2,4,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:49SOO1O1NN2CCCCC3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s3s5s9;s2s4s10;s1s5s6;s1;s6s24;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s5;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266118 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,25,24,11,12,7,8,9,10,21,22,23,6,5,3,2,4,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:49SOO1O1NN2CCCCC3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s3s5s9;s2s4s10;s1s5s6;s1;s6s24;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s5;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24893.inp" -scrdir="/scratch/" chk=000266118-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 000266118 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 32 16 16 16 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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| 0.001217 0.000144 0.091723 0.024569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.354616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2411.5301677186 306 708 306 96 96 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 49 49 49 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 0 0 336.27989999999977 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,25,24,11,12,7,8,9,10,21,22,23,6,5,3,2,4,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:49SOO1O1NN2CCCCC3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s3s5s9;s2s4s10;s1s5s6;s1;s6s24;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s5;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203485 0.000000 4.641250 4.401999 0.000000 4.134663 2.312056 4.357877 0.000000 2.820576 4.050121 2.357513 2.905977 0.000000 2.691711 5.900436 3.044899 5.159406 2.432054 0.000000 6.525023 4.864480 2.876807 4.464247 3.713240 5.388885 0.000000 6.925971 3.338786 4.720831 3.206153 4.636597 6.932053 3.037406 0.000000 5.197600 3.657757 2.469743 2.964450 2.472641 4.570574 1.547430 2.558738 0.000000 5.643640 2.429775 3.308008 2.471825 3.334365 5.514473 2.546433 1.565117 1.556638 0.000000 7.762164 5.262676 4.304412 5.002458 4.999505 6.872414 1.530505 2.550868 2.568719 2.885913 0.000000 7.901270 4.727045 5.003916 4.528622 5.319710 7.463331 2.548945 1.535569 2.899540 2.570899 1.370591 0.000000 6.725805 6.158649 3.398240 5.329846 3.979221 5.284342 1.562763 4.325767 2.528642 3.901608 2.541628 3.684415 0.000000 7.815719 3.274135 5.737593 3.931316 5.801792 8.030280 4.354455 1.562128 3.920865 2.549139 3.705762 2.549107 5.765024 0.000000 9.048531 6.713006 5.247074 6.517030 6.236432 7.852542 2.547380 3.977625 3.929379 4.375144 1.526179 2.561649 2.943237 4.932268 0.000000 9.269636 5.809910 6.526321 5.639840 6.763931 8.959362 3.973366 2.554546 4.391816 3.938369 2.562249 1.526598 4.902032 2.942024 3.100714 0.000000 8.190425 7.440692 4.524861 6.794768 5.469176 6.511067 2.586259 5.316023 3.924098 5.115222 2.989242 4.298485 1.541715 6.633311 2.536985 5.232166 0.000000 9.190106 4.731054 7.125961 5.164713 7.148330 9.440568 5.331139 2.589405 5.132108 3.945945 4.311347 2.991509 6.612918 1.541897 5.254274 2.530747 7.280688 0.000000 9.192539 7.700984 5.559537 7.137333 6.402549 7.784969 3.015147 5.038492 4.420642 5.286327 2.573020 3.711788 2.533282 6.216925 1.550887 4.243560 1.542655 6.555836 0.000000 9.941656 5.774038 7.283030 6.085576 7.602201 9.818862 5.051653 3.019669 5.301745 4.427383 3.726167 2.576288 6.206848 2.531540 4.268406 1.549384 6.564346 1.541788 5.598784 0.000000 4.107021 3.843161 1.256072 3.279691 1.416260 3.100286 2.524306 3.942798 1.546706 2.568015 3.896180 4.395414 3.075292 5.113663 5.068080 5.908699 4.476194 6.471699 5.372023 6.738281 0.000000 4.764790 1.392028 3.843629 1.259600 3.131059 5.327016 3.891606 2.509294 2.528634 1.517390 4.351938 3.873877 5.049760 3.064803 5.862780 5.062338 6.412059 4.484671 6.688523 5.362809 2.972789 0.000000 1.873393 4.880334 2.937139 3.905159 1.394786 1.316914 4.935503 5.986215 3.819740 4.614297 6.309062 6.694219 5.032947 7.062207 7.468496 8.151550 6.437461 8.455817 7.535542 8.959979 2.506163 4.219476 0.000000 1.796600 6.611029 5.119079 5.803000 3.873292 2.369314 7.426070 8.341722 6.315713 6.948739 8.816362 9.167637 7.433834 9.272330 9.955255 10.610620 8.760633 10.698877 9.959958 11.342136 4.965596 6.264770 2.512930 0.000000 2.632530 6.759496 4.339550 6.061201 3.607850 1.400333 6.781939 8.166109 5.899354 6.727308 8.256391 8.796788 6.664874 9.187555 9.252027 10.286572 7.865898 10.625012 9.168080 11.098476 4.432905 6.336076 2.252297 1.383737 0.000000 6.709391 4.963207 2.448960 4.993083 3.982698 5.302928 1.111286 3.650079 2.159667 2.913179 2.173628 3.219893 2.165919 4.721697 2.855929 4.617574 2.842876 5.794666 3.431850 5.498134 2.605909 4.241278 5.038718 7.431711 6.672109 0.000000 6.765234 3.652457 5.250941 2.876434 4.660653 7.066581 3.606641 1.113697 2.901697 2.185823 3.193810 2.169167 4.627839 2.176431 4.592937 2.869858 5.716749 2.863379 5.437650 3.453480 4.270544 2.626781 6.007845 8.299032 8.249835 4.408468 0.000000 5.112057 4.109120 3.306028 2.761688 2.531227 4.784756 2.178869 2.725197 1.108639 2.163946 2.934291 3.088437 2.656802 4.218766 4.268240 4.416938 4.119315 5.261503 4.541806 5.469805 2.177035 2.777367 3.903876 6.358260 6.064372 3.065000 2.629073 0.000000 6.095920 2.458362 3.170378 3.312390 3.852800 5.728713 2.756214 2.187668 2.189090 1.104948 3.083757 2.925584 4.254700 2.675665 4.407546 4.254735 5.292621 4.128481 5.477414 4.525515 2.848388 2.144885 4.991041 7.241952 6.923561 2.698727 3.082967 3.081176 0.000000 6.076098 6.253359 2.841626 5.396891 3.467136 4.355996 2.186439 4.984339 2.740876 4.241651 3.489484 4.583889 1.106419 6.409747 3.948618 5.901390 2.184058 7.412948 3.496144 7.139082 2.683780 5.193461 4.296774 6.581403 5.712618 2.457513 5.271165 2.931289 4.544455 0.000000 6.694903 6.332399 4.096680 5.137108 4.055318 5.574017 2.187018 4.286740 2.726317 4.081249 2.830727 3.703837 1.110452 5.816230 3.344842 4.780061 2.173319 6.544816 2.797739 6.190893 3.465650 5.081763 5.162424 7.543267 6.912000 3.079641 4.321404 2.383357 4.681225 1.787067 0.000000 7.409345 2.645230 5.954189 3.482786 5.743172 7.962869 5.016939 2.194925 4.269097 2.780556 4.606943 3.502000 6.409951 1.106222 5.931421 3.952490 7.432137 2.184785 7.148820 3.495077 5.268758 2.703944 6.907303 8.941484 9.010390 5.370438 2.480893 4.505394 2.972655 6.933209 6.415732 0.000000 8.082557 3.350850 5.532527 4.500967 6.016084 8.062765 4.341203 2.182516 4.101645 2.724185 3.743262 2.842822 5.857759 1.109270 4.834991 3.344307 6.611326 2.172601 6.237260 2.792509 5.144332 3.419521 7.215596 9.408301 9.224797 4.447592 3.084309 4.655433 2.381940 6.458048 6.111632 1.776382 0.000000 9.276226 6.845843 5.101824 6.956349 6.483125 7.884966 2.811692 4.480742 4.265591 4.646410 2.140035 3.208304 3.332358 5.266620 1.112414 3.835596 2.779215 5.705035 2.162573 4.734558 5.185289 6.161589 7.627170 10.057421 9.267298 2.667365 5.268692 4.835471 4.416671 4.154990 4.012442 6.256433 4.933600 0.000000 9.927026 7.216652 6.254502 7.078255 7.140842 8.879183 3.511725 4.235766 4.749537 4.958050 2.190840 2.711307 3.958457 4.968150 1.102449 2.658937 3.496601 4.962116 2.189510 3.739158 6.011984 6.415468 8.421806 10.925039 10.277438 3.860847 4.802611 5.000659 5.000028 5.003633 4.188553 6.035609 4.909374 1.771150 0.000000 9.264501 6.087597 7.002162 5.558416 6.879455 9.165954 4.465145 2.831531 4.673819 4.298982 3.198911 2.144094 5.204653 3.336202 3.813673 1.113142 5.642333 2.772281 4.672803 2.161344 6.219681 5.214857 8.272636 10.691744 10.461598 5.280907 2.696097 4.432245 4.844953 6.197115 4.842417 4.167640 4.015867 4.701401 3.401037 0.000000 10.016976 6.763060 6.956362 6.581308 7.393758 9.468190 4.224227 3.514744 4.967576 4.745800 2.705147 2.185752 4.942013 3.956240 2.649822 1.102283 4.940220 3.492033 3.714095 2.188948 6.448125 5.994500 8.767587 11.264289 10.832564 4.805133 3.869843 5.020116 4.971660 6.008812 4.869490 5.005674 4.186655 3.408429 1.889128 1.769964 0.000000 8.420976 7.578213 4.343517 7.224139 5.733418 6.518454 2.860069 5.731688 4.266569 5.368581 3.378623 4.748656 2.178614 6.922003 2.813759 5.740538 1.109352 7.654255 2.178941 6.923303 4.599411 6.700090 6.597561 8.847567 7.850286 2.667759 6.296900 4.705961 5.324127 2.502294 3.090200 7.726394 6.723203 2.596229 3.808022 6.313070 5.430135 0.000000 8.512670 8.320881 5.178536 7.470687 5.926507 6.736544 3.540039 6.238528 4.709331 6.023223 4.002264 5.250866 2.182965 7.619903 3.506853 6.109591 1.106868 8.235880 2.193519 7.511906 5.112804 7.225908 6.769981 8.964507 8.027467 3.837340 6.516769 4.739700 6.282416 2.517670 2.497229 8.387835 7.662648 3.795254 4.352753 6.396439 5.769304 1.779870 0.000000 9.175672 5.041898 7.568908 5.061860 7.258884 9.638209 5.727234 2.867493 5.385248 4.303964 4.744746 3.374185 6.866634 2.183101 5.738175 2.801484 7.613238 1.109911 6.879329 2.177217 6.761576 4.640847 8.571173 10.772562 10.792617 6.352363 2.694225 5.287260 4.729718 7.672755 6.619162 2.516536 3.092684 6.349280 5.434030 2.580865 3.797111 8.122086 8.485261 0.000000 9.861367 5.082560 7.866989 5.851474 7.962719 10.207071 6.264990 3.540420 6.039980 4.727038 5.272513 4.007330 7.614467 2.180582 6.146542 3.502692 8.256394 1.106899 7.519984 2.194022 7.286864 5.114796 9.218844 11.374548 11.346078 6.614144 3.854847 6.246547 4.747940 8.384313 7.605964 2.507502 2.495592 6.481653 5.802004 3.787325 4.351384 8.553011 9.242355 1.780217 0.000000 10.211572 8.692286 6.418952 8.227386 7.427083 8.663330 4.015879 6.012691 5.477555 6.299068 3.516797 4.609089 3.500975 7.081788 2.187838 4.936382 2.193129 7.309707 1.107148 6.200220 6.358280 7.734676 8.509922 10.895517 10.032464 4.254397 6.455005 5.643931 6.393589 4.348188 3.816854 8.063397 7.022675 2.475637 2.508549 5.413297 4.214272 2.502681 2.551909 7.679672 8.219148 0.000000 9.249571 7.898223 6.073412 7.060705 6.524310 8.058639 3.426316 5.042036 4.597173 5.472504 2.875740 3.747899 2.814661 6.292783 2.187091 4.092668 2.180430 6.499081 1.108784 5.573049 5.671828 6.773101 7.699109 10.121324 9.425423 4.109434 5.220607 4.451854 5.861151 3.822688 2.622539 7.191045 6.501098 3.084226 2.524115 4.260436 3.581981 3.093808 2.508520 6.646944 7.521417 1.783860 0.000000 10.928375 6.771020 8.357546 7.001337 8.611874 10.859332 6.020391 4.024733 6.317075 5.490224 4.618962 3.520112 7.062224 3.500078 4.953212 2.188021 7.305635 2.192671 6.188335 1.107044 7.786184 6.362246 9.981944 12.364998 12.142045 6.506533 4.284379 6.391859 5.629455 8.044926 6.966677 4.348676 3.809809 5.468223 4.232922 2.475245 2.509685 7.712211 8.195656 2.503788 2.549952 6.681591 6.059844 0.000000 10.212239 5.880302 7.170340 6.522176 7.818161 9.898522 5.066235 3.418796 5.477659 4.579664 3.771653 2.876342 6.311435 2.805340 4.140685 2.186560 6.545782 2.179277 5.607719 1.108514 6.809516 5.629779 9.135898 11.513255 11.185725 5.293791 4.118491 5.849718 4.410377 7.208590 6.484972 3.809721 2.608840 4.350004 3.623889 3.083934 2.526402 6.730463 7.557295 3.092636 2.512517 6.109449 5.790523 1.784403 0.000000 2.902002 3.815088 3.219354 2.155081 1.027611 3.288383 3.945656 4.275168 2.527287 3.179507 5.016261 5.108269 4.270465 5.442051 6.355278 6.450452 5.809704 6.708641 6.564633 7.272662 2.076766 2.729786 2.078867 4.302969 4.309605 4.433466 4.078602 2.229527 3.932214 3.963668 4.108522 5.298161 5.834357 6.747435 7.159911 6.422091 7.166102 6.225672 6.270992 6.680956 7.538666 7.638264 6.534863 8.231912 7.621121 0.000000 4.920153 0.997322 5.024984 2.383586 4.326655 6.051331 5.712312 4.134236 4.389028 3.293501 6.163355 5.588612 6.912386 4.026394 7.640137 6.616926 8.262711 5.381428 8.570930 6.550720 4.418155 1.964864 4.967932 6.393701 6.741612 5.852426 4.248512 4.693976 3.437313 6.934089 7.008605 3.215141 4.210682 7.811841 8.142369 6.787009 7.609496 8.436121 9.091994 5.558359 5.662029 9.587198 8.710230 7.495952 6.729150 3.994280 0.000000 2.525039 7.414455 6.178960 6.638126 4.921543 3.413965 8.507960 9.320703 7.370468 7.940961 9.886864 10.201041 8.508953 10.197625 11.039444 11.628783 9.830436 11.622044 11.037874 12.327598 6.039027 7.157055 3.584229 1.087481 2.231582 8.511068 9.239998 7.383023 8.230786 7.648630 8.591042 9.798794 10.346274 11.142009 12.003914 11.681996 12.307521 9.915716 10.004409 11.666349 12.264349 11.972151 11.181810 13.343921 12.512261 5.270601 7.091475 0.000000 3.694229 7.694824 4.908314 7.103205 4.542432 2.146848 7.424618 9.049632 6.701390 7.594270 8.935128 9.583416 7.201246 10.081351 9.815665 11.088022 8.264976 11.525847 9.650098 11.926645 5.201614 7.308013 3.251711 2.196772 1.090377 7.216155 9.191682 6.923367 7.709601 6.177792 7.527088 9.952689 10.051639 9.753847 10.873811 11.310792 11.569802 8.153387 8.350273 11.739961 12.247680 10.440183 9.969499 12.978916 11.956932 5.312997 7.714216 2.686751 0.000000 C19H24N2O3S 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 0 336.27989999999977 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,25,24,11,12,7,8,9,10,21,22,23,6,5,3,2,4,1/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:49SOO1O1NN2CCCCC3C3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s3s5s9;s2s4s10;s1s5s6;s1;s6s24;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s5;s2;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3353114 0.1254778 0.0966583 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= 102974 LenC2= 17452 LenP2D= 53928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 49 MxSgA2= 49. 1 Closed 1 0 1 -1469.59533543709 -1468.97613534568 0.619200091412 -1469.85440816896 -0.878272823283 -1470.04648607071 -0.192077901751 -1470.15642291310 -0.109936842387 -1470.19088168703 -0.034458773932 -1470.19621568313 -0.005333996101 -1470.19699469904 -0.000779015912 -1470.19706633355 -0.000071634508 -1470.19707761241 -0.000011278858 -1470.19715979304 -0.000082180629 -1470.19716432631 -0.000004533268 -1470.19715998978 0.000004336524 -1470.19716660323 -0.000006613452 -1470.19716676492 -0.000000161690 -1470.19716677210 -0.000000007179 -1470.19716677254 -0.000000000434 -1470.19716677261 -0.000000000072 -1470.19716677251 0.000000000096 -1470.19716677 19 1.463895615442e+03 -8.267626070962e+03 2.922003121029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.28D+02 9.93D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.22D+02 3.15D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.14D+00 9.83D-02. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 7.78D-04 2.65D-03. 94 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.32D-07 2.90D-05. 12 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.45D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.56D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 697 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.656 0.910 252.535 2.008 17.040 162.648 471.919 10.254 458.709 14.644 81.882 358.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9315.100S Sun Mar 4 11:38:21 2018 -88.12360 -18.82913 -18.78491 -18.74737 -14.05113 -14.00864 -10.05422 -10.01317 -10.00201 -9.93952 -9.93668 -9.93558 -9.92675 -9.92205 -9.90658 -9.90380 -9.90271 -9.89783 -9.89611 -9.89497 -9.89385 -9.89296 -9.89004 -9.88949 -9.88754 -7.72482 -5.74642 -5.74250 -5.73637 -1.03597 -0.96329 -0.95298 -0.90528 -0.85351 -0.79280 -0.75086 -0.74092 -0.73480 -0.69482 -0.69410 -0.67626 -0.66104 -0.64782 -0.62300 -0.59096 -0.57033 -0.55778 -0.55534 -0.54512 -0.52782 -0.50939 -0.50468 -0.49835 -0.48054 -0.46595 -0.45607 -0.44560 -0.43970 -0.43046 -0.41788 -0.41338 -0.40383 -0.39933 -0.39463 -0.38613 -0.38363 -0.37835 -0.37312 -0.36815 -0.36419 -0.36359 -0.35236 -0.35119 -0.34523 -0.33811 -0.33031 -0.32570 -0.32195 -0.31967 -0.31414 -0.30086 -0.29592 -0.29310 -0.29086 -0.28343 -0.27850 -0.27644 -0.27243 -0.26246 -0.25576 -0.25256 -0.24806 -0.23482 -0.20859 -0.20276 -0.19389 -0.07703 -0.06933 -0.03216 -0.02236 -0.01401 0.01420 0.02364 0.03814 0.07175 0.08633 0.08981 0.09202 0.09629 0.09941 0.10324 0.11166 0.11886 0.11996 0.12547 0.12707 0.13052 0.13725 0.14126 0.14250 0.14611 0.15129 0.15932 0.16286 0.16421 0.17009 0.17218 0.17448 0.17544 0.17950 0.18206 0.18936 0.18978 0.19244 0.19949 0.20379 0.21097 0.21420 0.22441 0.22793 0.23180 0.23301 0.23865 0.24331 0.24994 0.25615 0.25841 0.26466 0.27158 0.27618 0.28305 0.28907 0.29439 0.29717 0.30372 0.30698 0.31241 0.31426 0.32061 0.32374 0.32874 0.33681 0.34322 0.35036 0.35885 0.36135 0.36626 0.37660 0.37913 0.38520 0.39295 0.39520 0.40541 0.40743 0.40948 0.41610 0.42103 0.42620 0.42748 0.43685 0.44922 0.45149 0.45616 0.46117 0.46971 0.47259 0.47910 0.48919 0.49390 0.50464 0.51450 0.51833 0.52518 0.52948 0.53591 0.54367 0.54750 0.55473 0.56163 0.56503 0.57621 0.58856 0.59252 0.59688 0.60234 0.60379 0.61117 0.62115 0.63143 0.64689 0.66562 0.67367 0.69830 0.71654 0.72381 0.74140 0.75470 0.77925 0.78600 0.80803 0.81254 0.81867 0.82740 0.83510 0.84633 0.85205 0.85792 0.87263 0.87575 0.88847 0.89290 0.91207 0.92629 0.95871 0.96717 0.97415 0.97861 0.98612 0.99732 1.00863 1.01530 1.03232 1.04505 1.06715 1.08284 1.08698 1.09178 1.11745 1.12252 1.12717 1.14223 1.14302 1.15152 1.16644 1.16983 1.17516 1.18521 1.20807 1.21360 1.22999 1.25924 1.26668 1.28519 1.32773 1.33266 1.36070 1.38542 1.41167 1.41486 1.43500 1.45589 1.47597 1.54228 1.63221 1.72174 1.75905 1.76686 5.08466 5.10320 5.18502 7.37477 22.36308 22.38028 22.43674 22.49398 22.51344 22.54790 22.57723 22.61105 22.61765 22.63208 22.63964 22.65333 22.67556 22.68163 22.68977 22.70040 22.72558 22.74266 22.83021 31.48128 31.50808 41.45422 41.54439 41.57170 191.62465 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 S O O O 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 H H 0.228253 -0.391270 -0.182609 -0.271673 -0.359193 0.024676 -0.229438 -0.224412 -0.335673 -0.210701 0.250018 0.225835 -0.434245 -0.438189 -0.588358 -0.587409 -0.421431 -0.417118 -0.387931 -0.387340 0.128598 0.118091 -0.143985 -0.485981 -0.167183 0.272684 0.243327 0.263194 0.296731 0.238569 0.194019 0.224601 0.208634 0.209691 0.210972 0.206050 0.215835 0.199812 0.210221 0.193478 0.211661 0.204896 0.200208 0.205289 0.203812 0.364626 0.381283 0.268678 0.260396 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 S O O O N N C C C C C C C C C C C C C C C C C C C 0.228253 -0.009988 -0.182609 -0.271673 0.005433 0.024676 0.043246 0.018915 -0.072478 0.086031 0.250018 0.225835 -0.001656 -0.004953 -0.167695 -0.165525 -0.011397 -0.011979 0.017173 0.021761 0.128598 0.118091 -0.143985 -0.217304 0.093213 0.00000 7.96162731e-01 -9.08266970e-01 -6.82707589e-01 3.15655937e+02 9.10350232e-01 2.52534902e+02 2.00762466e+00 1.70404788e+01 1.62648010e+02 -14.9657 -0.0012 0.0001 0.0015 3.0808 5.3660 19.8001 21.4154 28.0299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7310 20.5887 27.9391 43.2871 62.4376 73.6373 77.6716 93.0695 110.5453 128.3291 138.3706 156.8501 169.3701 191.2346 240.8334 251.3512 267.9365 281.3069 286.2264 297.0503 323.7864 332.3579 369.8023 397.7146 410.3470 426.6329 454.8430 474.8969 497.5702 507.5635 524.9391 540.9237 552.0086 565.3852 589.8448 594.5123 616.9588 624.0142 631.3483 671.4508 687.8237 710.8054 718.7539 722.3994 747.9133 791.1573 804.7885 823.3777 835.8349 840.2721 855.7248 864.8188 870.4561 875.8567 896.0863 903.1338 908.5141 935.1002 945.9356 965.2610 978.4672 1020.4592 1033.9116 1042.5398 1054.0628 1062.9057 1071.4252 1077.1559 1084.4517 1089.8622 1095.1406 1104.1459 1113.9304 1122.1092 1124.4158 1135.3718 1141.8403 1165.7481 1189.0953 1201.7820 1225.8368 1237.3590 1243.0957 1247.9650 1253.4458 1259.3289 1270.3206 1273.4978 1280.3432 1289.0778 1299.8757 1301.5986 1314.2631 1316.5413 1320.6256 1332.0028 1339.4028 1340.5089 1341.7794 1345.6934 1352.6037 1359.2260 1365.7431 1454.5421 1458.0080 1458.9380 1460.5512 1464.2533 1466.6423 1470.9481 1473.3618 1476.0565 1489.2385 1561.9667 1619.8134 1650.5611 1665.6871 2926.8221 2936.6361 2943.2739 2953.0528 2964.3601 2967.4589 2972.3156 2973.0673 2975.3170 2977.1850 2993.1177 3030.8420 3031.8974 3035.2923 3036.5701 3042.6964 3044.3848 3046.2135 3058.1980 3069.2584 3202.0644 3251.3938 3455.7376 3490.5046 9.9415 6.2910 5.5669 3.0527 7.7651 4.9761 7.9385 3.0695 4.3438 3.1114 4.8429 7.6575 5.3165 3.7192 4.0069 5.5589 2.8937 6.3125 2.6749 2.9707 3.1381 5.2161 2.0164 2.6597 2.8890 3.2216 2.9848 3.0221 4.0529 3.9089 4.3098 5.8622 3.8398 2.7982 4.4173 2.3825 3.6181 2.0945 2.8985 1.3048 3.7611 3.6400 1.3932 3.7213 3.4173 2.1511 1.7509 3.4506 2.9662 2.8637 2.3276 1.3326 1.8625 2.5433 2.3654 2.7301 2.8385 2.8135 1.9904 2.5544 2.5308 3.3800 2.3731 2.5595 2.3081 1.7075 1.9762 1.6130 1.8554 2.0135 1.9007 1.7006 2.2206 1.7890 1.6809 2.5704 2.1311 2.0685 1.3811 1.4133 1.4512 2.6289 1.3918 1.3195 1.3621 1.2960 1.3909 1.4541 1.6972 1.2648 1.3486 1.5798 1.4330 1.2915 1.3486 1.3535 1.4216 1.5037 1.4127 1.6222 1.5370 1.6736 1.7038 1.0877 1.0978 1.0966 4.8936 1.0863 1.0836 1.0935 1.0964 1.0930 1.8149 5.5203 7.8548 5.8047 8.4671 1.0805 1.0710 1.0701 1.0748 1.0693 1.0631 1.0604 1.0620 1.0626 1.0611 1.0830 1.0964 1.0978 1.0985 1.1002 1.0900 1.1031 1.0987 1.0920 1.0866 1.0919 1.1011 1.0783 1.0638 0.0023 0.0016 0.0026 0.0034 0.0178 0.0159 0.0282 0.0157 0.0313 0.0302 0.0546 0.1110 0.0899 0.0801 0.1369 0.2069 0.1224 0.2943 0.1291 0.1544 0.1938 0.3395 0.1625 0.2479 0.2866 0.3455 0.3638 0.4016 0.5912 0.5933 0.6997 1.0106 0.6894 0.5270 0.9055 0.4961 0.8114 0.4805 0.6807 0.3466 1.0484 1.0836 0.4240 1.1442 1.1262 0.7933 0.6681 1.3783 1.2209 1.1913 1.0042 0.5872 0.8315 1.1495 1.1191 1.3120 1.3804 1.4495 1.0493 1.4022 1.4276 2.0738 1.4946 1.6390 1.5109 1.1366 1.3366 1.1027 1.2856 1.4091 1.3431 1.2215 1.6234 1.3272 1.2521 1.9522 1.6371 1.6562 1.1505 1.2026 1.2848 2.3715 1.2672 1.2108 1.2609 1.2110 1.3224 1.3894 1.6392 1.2383 1.3426 1.5769 1.4583 1.3189 1.3858 1.4149 1.5026 1.5920 1.4985 1.7308 1.6568 1.8217 1.8724 1.3559 1.3749 1.3752 6.1505 1.3723 1.3733 1.3940 1.4024 1.4031 2.3715 7.9352 12.1427 9.3173 13.8411 5.4536 5.4420 5.4618 5.5224 5.5364 5.5155 5.5197 5.5307 5.5421 5.5412 5.7163 5.9342 5.9456 5.9628 5.9773 5.9457 6.0239 6.0069 6.0174 6.0312 6.5961 6.8584 7.5872 7.6365 0.6011 0.0792 0.1099 0.4490 7.1684 1.6859 0.6098 0.6427 1.2394 0.8306 2.1448 2.6416 0.5257 2.8280 2.3804 5.2256 2.3731 3.1638 1.0281 1.0208 1.3557 5.0251 0.4656 1.8883 0.2222 2.5847 8.1970 4.2386 9.3823 1.0509 3.6026 4.6122 47.3749 1.1733 21.1454 10.1199 2.1274 68.6523 21.6501 233.6928 20.8968 52.8428 24.0371 1.7891 11.6113 2.0160 3.6517 13.2503 10.4580 2.5976 0.5807 2.3883 9.1504 2.2877 1.0479 3.9833 9.8860 1.1505 13.5641 6.5885 6.8144 15.7856 31.8018 95.1440 11.0418 50.1598 62.9365 11.4758 9.7316 8.5585 13.5491 0.5761 14.0007 12.2466 23.9118 22.3649 170.3076 8.5511 6.2226 20.1018 5.4454 42.8812 0.9844 9.2204 9.3618 1.6123 5.2268 20.7194 5.3971 8.3192 2.8363 10.7553 4.4197 1.1318 0.1520 0.7277 1.7704 4.9348 1.7547 1.4153 4.8991 3.1764 29.6862 11.0595 2.1870 8.3763 2.0863 4.8675 22.8754 2.7619 7.3489 16.7298 734.7049 124.5964 114.5932 171.4822 2.7877 7.5082 36.8309 19.3589 2.0702 25.9945 37.7878 31.0532 25.9243 46.2384 46.5017 16.6889 98.0360 44.6641 32.0593 37.2387 11.7055 48.7506 79.4914 20.7137 62.2591 7.1786 1.1111 86.5190 26.3827 16 8 8 8 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 1 1 0.03 -0.19 0.34 -0.08 0.04 -0.09 -0.04 0.05 -0.10 0.01 0.03 -0.12 0.01 0.02 -0.10 -0.01 0.13 -0.30 0.00 0.02 0.00 -0.01 0.02 -0.04 0.00 0.04 -0.05 -0.02 0.02 -0.06 0.01 0.00 0.04 0.00 0.00 0.02 0.05 0.04 0.01 -0.05 -0.02 -0.06 0.01 -0.02 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