Gaussian 09 GINC-KIMIK2026 CBGUSER 000287643 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:13,25,11,20,21,14,22,23,10,8,9,16,17,18,19,15,24,5,12,6,7,3,4,1,2/E:(4,5)(7,8)(12,13)(24,25)/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:51OOO1OCCCCCCCC3CCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s7;s5;s8s9;s3s6;s6;s10;s12s14;s1;s2s16;s15;s18;s19;s19;s20;s21;s4s22s23;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24017.inp" -scrdir="/scratch/" chk=000287643.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 000287643 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 7 16 7 17 12 24 25 6 7 10 26 8 12 13 9 11 27 28 11 29 30 14 31 32 33 34 15 35 36 37 15 38 39 18 17 40 41 42 43 19 44 20 21 22 45 23 46 24 47 24 48 49 50 51 1.443 1.4458 1.4557 1.4436 1.2109 1.3788 1.4474 1.5518 1.5448 1.5388 1.1253 1.5443 1.5453 1.5409 1.5312 1.5302 1.1103 1.1057 1.5277 1.1075 1.1059 1.5327 1.1102 1.1069 1.1056 1.1127 1.5031 1.0954 1.097 1.0969 1.4963 1.1186 1.1077 1.3403 1.5352 1.1018 1.1019 1.1017 1.1021 1.4712 1.0972 1.4093 1.4015 1.389 1.0902 1.3985 1.0908 1.411 1.0873 1.3995 1.0843 1.0936 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 6 6 6 7 7 10 5 5 5 8 8 12 1 1 1 2 2 5 6 6 6 11 11 27 7 7 7 11 11 29 5 5 5 14 14 31 8 8 8 9 9 33 3 3 6 6 6 6 35 35 36 10 10 10 15 15 38 12 12 14 1 1 1 17 17 40 2 2 2 16 16 42 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 4 4 22 4 4 4 49 49 50 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 17 25 7 10 26 10 26 26 8 12 13 12 13 13 2 5 9 5 9 9 11 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 9 33 34 33 34 34 6 15 15 35 36 37 36 37 37 15 38 39 38 39 39 14 18 18 17 40 41 40 41 41 16 42 43 42 43 43 19 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 49 50 51 50 51 51 109.7525 109.9989 117.828 113.5754 111.9799 107.1676 111.7493 104.3941 107.3805 111.3122 110.6908 109.9784 110.264 108.5592 105.8708 104.9834 111.8528 109.9874 105.8598 108.2268 115.2668 112.4871 108.9809 109.6701 109.0632 110.1078 106.3346 110.2227 109.2015 109.8096 111.171 110.4807 105.8589 113.3343 108.665 109.2581 109.3849 109.799 106.1416 110.9472 110.1367 109.5197 110.2498 109.88 105.986 122.374 121.9725 115.5695 111.4122 111.8892 111.3782 107.3177 107.2077 107.386 112.3549 109.2577 110.0383 107.7099 111.5076 105.7058 114.4471 119.5049 126.02 105.2442 104.797 107.3603 114.5068 113.7919 110.3399 105.3505 106.9527 105.229 113.8585 114.2397 110.4259 125.3607 120.4048 114.2316 120.6103 119.6768 119.6999 120.5608 119.5136 119.9251 120.7793 119.7592 119.4606 118.6784 121.8368 119.4848 118.4635 119.8525 121.684 112.5464 125.6369 121.8167 110.3545 101.7802 110.3615 110.9879 111.9521 110.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 7 17 17 17 7 7 7 25 25 24 24 24 7 7 7 10 10 10 26 26 26 6 6 6 10 10 10 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 1 1 1 2 2 2 5 5 5 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 6 6 10 10 38 38 39 39 12 12 14 14 1 1 1 40 40 40 41 41 41 15 15 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 16 16 16 7 7 7 17 17 17 24 24 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 5 9 17 40 41 1 5 9 16 42 43 22 23 49 50 51 8 12 13 8 12 13 8 12 13 1 2 9 1 2 9 1 2 9 14 31 32 14 31 32 14 31 32 11 27 28 11 27 28 11 27 28 3 15 3 15 3 15 35 36 37 35 36 37 35 36 37 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 38 39 15 38 39 15 38 39 14 18 14 18 12 18 12 18 12 18 19 44 19 44 2 42 43 2 42 43 2 42 43 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 4 23 4 23 4 22 4 22 22.2567 136.596 -93.9675 -16.3683 -137.477 105.1842 -19.5926 -138.0567 97.8377 9.6963 -111.7821 130.7588 -179.4537 0.5794 -62.3816 179.7388 61.8813 45.0142 -77.9932 165.3691 172.7564 49.749 -66.8887 -69.7376 167.255 50.6173 81.0446 -165.1574 -45.5768 -46.8169 66.9811 -173.4383 -162.5654 -48.7674 70.8132 -52.9789 -174.7998 69.805 75.7314 -46.0895 -161.4847 -170.3574 67.8217 -47.5735 -52.7341 -173.8113 70.1614 70.5175 -50.5597 -166.587 -173.9222 65.0005 -51.0267 135.2637 -48.0095 11.6508 -171.6225 -105.5877 71.139 -59.5178 60.6235 -179.1714 62.4873 -177.3714 -57.1663 -179.1352 -58.9939 61.2112 -76.7161 160.8827 45.2234 169.1158 46.7146 -68.9447 50.8485 -71.5527 172.788 59.6931 -177.9561 -61.7751 -179.2767 -56.9259 59.2551 -62.9564 59.3944 175.5754 -57.0162 -179.3012 64.2404 64.2179 -58.0671 -174.5255 -178.5577 59.1572 -57.3012 51.5809 -67.8971 176.4675 172.9986 53.5206 -62.1148 -70.9034 169.6186 53.9832 -135.0551 43.1364 48.2037 -133.6047 -48.5219 133.4241 71.855 -106.1991 -172.597 9.349 178.4617 -2.1919 -3.5738 175.7726 3.9324 120.8066 -111.0497 118.4613 -124.6645 3.4792 -113.3344 3.5398 131.6835 -64.1259 117.1912 116.4922 -62.1906 -178.8181 0.9376 -0.1356 179.6202 179.1033 -1.2482 0.4084 -179.9432 -0.148 179.768 -179.9027 0.0133 -0.3838 179.7023 179.9668 0.0528 -179.7978 0.1705 0.2842 -179.7475 -179.9426 0.0935 -0.0302 -179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 103888 LenC2= 17187 LenP2D= 53595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.76D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00241 0.00279 0.00469 0.00478 0.00604 0.00716 0.00824 0.00911 0.01121 0.01340 0.01644 0.01799 0.01952 0.01993 0.02043 0.02071 0.02081 0.02097 0.02105 0.02155 0.02162 0.02228 0.02318 0.02705 0.03152 0.03434 0.03732 0.04037 0.04100 0.04321 0.04554 0.04616 0.04773 0.04854 0.04908 0.05027 0.05103 0.05299 0.05365 0.05439 0.05526 0.05642 0.05725 0.06066 0.06349 0.06700 0.07878 0.08013 0.08039 0.08399 0.08486 0.08771 0.08829 0.09044 0.09365 0.09827 0.09990 0.10391 0.10620 0.10979 0.11161 0.11512 0.11843 0.12063 0.12183 0.13641 0.14564 0.15609 0.15690 0.15960 0.15998 0.16005 0.16016 0.16019 0.16038 0.16061 0.16097 0.16435 0.17459 0.18524 0.19622 0.21794 0.22019 0.22434 0.22832 0.23016 0.23756 0.24532 0.24745 0.25344 0.25602 0.25990 0.27116 0.27549 0.27895 0.28234 0.28585 0.28733 0.29046 0.29587 0.29855 0.30938 0.31217 0.31655 0.32342 0.32410 0.32491 0.32601 0.32626 0.32862 0.32981 0.33015 0.33058 0.33154 0.33211 0.33389 0.33504 0.33568 0.33822 0.33928 0.33956 0.34012 0.34143 0.34191 0.34285 0.34330 0.34402 0.34590 0.34791 0.35103 0.35534 0.35949 0.36289 0.37683 0.38440 0.40059 0.41337 0.42012 0.44692 0.45203 0.46029 0.48290 0.51109 0.53956 0.86171 1.13955 RFO step: Lambda=-8.98783721D-08. 1 2 0.00104683 0.00000059 0.00000081 0.00000071 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 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 2.79938 2.79146 2.83539 2.79501 2.40212 2.64578 2.77066 2.95745 2.92775 2.91706 2.09981 2.93537 2.93048 2.95729 2.90257 2.91407 2.08660 2.09805 2.91661 2.09271 2.09017 2.92710 2.08932 2.08919 2.09077 2.08953 2.84320 2.09137 2.08567 2.08776 2.87954 2.09210 2.09340 2.60870 2.91236 2.08063 2.09355 2.08413 2.09424 2.76925 2.08047 2.70768 2.69765 2.65070 2.06215 2.65993 2.07274 2.68082 2.06805 2.68077 2.06749 2.09219 2.07803 2.09222 1.84912 1.88604 2.05424 1.97491 1.94458 1.85703 1.98866 1.80894 1.87665 1.93922 1.95289 1.91479 1.94133 1.88154 1.82947 1.83868 1.92477 1.92819 1.90445 1.89026 1.97220 1.97949 1.88992 1.88558 1.91686 1.90834 1.88094 1.92896 1.88845 1.90273 1.92984 1.94322 1.86878 2.00362 1.90395 1.88127 1.91063 1.90537 1.85291 1.93360 1.91760 1.91265 1.91652 1.91216 1.87023 2.08686 2.11957 2.07275 1.91795 1.96944 1.91264 1.88982 1.89228 1.87983 2.01883 1.89253 1.89494 1.87050 1.91456 1.86661 2.09656 2.01151 2.17497 1.78712 1.86976 1.93314 1.99839 1.95067 1.91890 1.80890 1.88493 1.91944 1.98382 1.94423 1.91831 2.29914 1.98622 1.99776 2.19595 2.04871 2.03809 2.11936 2.09767 2.06550 2.13835 2.06914 2.07568 2.10034 2.11621 2.06661 2.07974 2.08725 2.11618 2.01468 2.17833 2.09011 1.94164 1.83396 1.94197 1.91542 1.91398 1.91541 0.45546 2.50817 -1.58226 -0.66070 -2.76903 1.42141 -0.05604 -2.12243 2.00734 -0.34247 -2.45210 1.73772 3.13258 0.00270 -1.06945 -3.14109 1.07030 0.82990 -1.35163 2.90872 3.09758 0.91605 -1.10677 -1.14513 2.95653 0.93370 1.27681 -2.99470 -0.89080 -0.96836 1.04332 -3.13597 -3.00235 -0.99067 1.11323 -0.94371 -3.09501 1.18349 1.31677 -0.83453 -2.83922 -2.97221 1.15967 -0.84501 -0.88618 -3.01840 1.23211 1.30183 -0.83039 -2.86306 -2.98482 1.16614 -0.86653 2.59263 -0.64368 0.41227 -2.82404 -1.61649 1.43039 -0.94872 1.16227 -3.02634 1.16524 -3.00695 -0.91237 -3.04832 -0.93732 1.15726 -1.20008 2.96778 0.94113 3.07762 0.96230 -1.06435 0.96565 -1.14967 3.10686 0.98123 3.10194 -1.13075 3.09841 -1.06407 0.98643 -1.12426 0.99645 3.04695 -0.99897 -3.12031 1.11330 1.09162 -1.02973 -3.07930 -3.11636 1.04547 -1.00409 0.65354 -1.44720 2.81386 2.80126 0.70052 -1.32160 -1.46052 2.72193 0.69981 -2.86615 0.25843 0.37200 -2.78660 -0.36059 2.79969 1.75206 -1.37085 -2.51063 0.64965 -3.11462 0.04031 0.00910 -3.11915 0.61134 2.65285 -1.45175 2.62835 -1.61333 0.56525 -1.45843 0.58307 2.76166 0.30155 -2.87294 -2.85345 0.25524 3.12760 0.02565 0.01872 -3.08322 -3.14035 0.00761 -0.02863 3.11932 0.00384 -3.13020 3.10650 -0.02755 0.01552 -3.13327 -3.13246 0.00194 3.13483 -0.01785 -0.01410 3.11641 3.13776 0.00835 0.00347 -3.12593 -0.00003 0.00007 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00000 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00006 -0.00009 -0.00001 0.00011 0.00003 -0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00007 -0.00007 0.00003 -0.00003 -0.00006 0.00008 -0.00002 0.00000 0.00020 0.00004 -0.00021 0.00004 -0.00008 0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00130 0.00107 0.00110 -0.00027 -0.00036 -0.00031 -0.00188 -0.00191 -0.00171 0.00167 0.00151 0.00159 -0.00041 -0.00051 0.00053 0.00054 0.00055 -0.00003 0.00011 0.00005 -0.00010 0.00003 -0.00002 -0.00008 0.00006 0.00000 0.00036 0.00024 0.00019 0.00039 0.00027 0.00022 0.00052 0.00040 0.00035 -0.00022 -0.00020 -0.00020 -0.00016 -0.00014 -0.00014 -0.00033 -0.00031 -0.00031 -0.00007 -0.00002 -0.00002 -0.00015 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 0.00017 0.00030 0.00025 0.00038 0.00019 0.00032 -0.00020 -0.00025 -0.00023 -0.00016 -0.00021 -0.00019 -0.00021 -0.00026 -0.00024 -0.00035 -0.00030 -0.00030 -0.00042 -0.00037 -0.00038 -0.00016 -0.00011 -0.00011 0.00018 0.00021 0.00018 0.00009 0.00012 0.00009 0.00016 0.00019 0.00016 -0.00015 -0.00022 -0.00012 -0.00020 -0.00027 -0.00017 -0.00041 -0.00048 -0.00039 0.00001 -0.00005 -0.00006 -0.00010 -0.00016 -0.00017 -0.00004 -0.00011 -0.00011 -0.00038 -0.00035 -0.00051 -0.00048 0.00035 0.00031 0.00041 0.00038 0.00040 0.00036 0.00007 0.00004 0.00011 0.00007 -0.00088 -0.00069 -0.00071 -0.00086 -0.00066 -0.00068 -0.00081 -0.00062 -0.00064 -0.00122 -0.00102 -0.00119 -0.00099 0.00008 -0.00001 -0.00012 -0.00020 -0.00008 -0.00006 0.00010 0.00012 0.00008 -0.00001 0.00016 0.00007 -0.00004 0.00003 -0.00006 0.00001 -0.00012 -0.00002 -0.00003 0.00007 0.00010 0.00000 0.00003 -0.00008 2.79928 2.79159 2.83539 2.79514 2.40217 2.64579 2.77065 2.95732 2.92792 2.91708 2.09981 2.93537 2.93048 2.95723 2.90263 2.91403 2.08660 2.09804 2.91661 2.09271 2.09018 2.92713 2.08930 2.08920 2.09078 2.08955 2.84319 2.09136 2.08567 2.08775 2.87955 2.09209 2.09341 2.60869 2.91235 2.08060 2.09354 2.08413 2.09422 2.76929 2.08046 2.70771 2.69765 2.65071 2.06214 2.65994 2.07273 2.68082 2.06805 2.68074 2.06749 2.09219 2.07803 2.09222 1.84902 1.88608 2.05415 1.97506 1.94455 1.85715 1.98854 1.80886 1.87663 1.93923 1.95289 1.91478 1.94123 1.88161 1.82953 1.83862 1.92492 1.92829 1.90422 1.89041 1.97208 1.97938 1.88989 1.88561 1.91688 1.90841 1.88095 1.92898 1.88842 1.90298 1.92981 1.94311 1.86868 2.00359 1.90384 1.88133 1.91070 1.90537 1.85292 1.93363 1.91765 1.91267 1.91651 1.91213 1.87017 2.08677 2.11955 2.07286 1.91798 1.96938 1.91268 1.88980 1.89227 1.87986 2.01881 1.89257 1.89494 1.87054 1.91452 1.86660 2.09656 2.01158 2.17491 1.78715 1.86973 1.93308 1.99847 1.95064 1.91890 1.80910 1.88497 1.91922 1.98385 1.94415 1.91832 2.29909 1.98628 1.99775 2.19592 2.04873 2.03810 2.11934 2.09765 2.06554 2.13835 2.06913 2.07568 2.10032 2.11623 2.06661 2.07971 2.08731 2.11614 2.01470 2.17827 2.09016 1.94164 1.83394 1.94196 1.91543 1.91400 1.91541 0.45676 2.50924 -1.58116 -0.66097 -2.76939 1.42110 -0.05792 -2.12434 2.00563 -0.34080 -2.45060 1.73932 3.13217 0.00219 -1.06892 -3.14055 1.07085 0.82987 -1.35152 2.90878 3.09748 0.91609 -1.10680 -1.14521 2.95658 0.93370 1.27716 -2.99446 -0.89061 -0.96798 1.04358 -3.13575 -3.00183 -0.99027 1.11358 -0.94392 -3.09521 1.18330 1.31661 -0.83467 -2.83935 -2.97254 1.15936 -0.84532 -0.88625 -3.01842 1.23209 1.30167 -0.83049 -2.86317 -2.98493 1.16609 -0.86658 2.59280 -0.64338 0.41251 -2.82366 -1.61630 1.43071 -0.94892 1.16202 -3.02656 1.16509 -3.00715 -0.91256 -3.04853 -0.93758 1.15701 -1.20043 2.96748 0.94083 3.07720 0.96192 -1.06473 0.96549 -1.14978 3.10675 0.98141 3.10215 -1.13056 3.09850 -1.06394 0.98653 -1.12410 0.99664 3.04711 -0.99912 -3.12053 1.11318 1.09142 -1.02999 -3.07947 -3.11678 1.04499 -1.00448 0.65355 -1.44725 2.81381 2.80117 0.70036 -1.32176 -1.46056 2.72182 0.69969 -2.86654 0.25808 0.37149 -2.78708 -0.36024 2.80000 1.75247 -1.37047 -2.51023 0.65002 -3.11455 0.04036 0.00920 -3.11908 0.61047 2.65216 -1.45246 2.62749 -1.61400 0.56457 -1.45924 0.58245 2.76102 0.30034 -2.87396 -2.85464 0.25425 3.12767 0.02564 0.01861 -3.08342 -3.14043 0.00755 -0.02854 3.11944 0.00393 -3.13021 3.10666 -0.02748 0.01548 -3.13323 -3.13252 0.00195 3.13471 -0.01786 -0.01413 3.11648 3.13786 0.00835 0.00351 -3.12601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.004500 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.219320e-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 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 7 16 7 17 12 24 25 6 7 10 26 8 12 13 9 11 27 28 11 29 30 14 31 32 33 34 15 35 36 37 15 38 39 18 17 40 41 42 43 19 44 20 21 22 45 23 46 24 47 24 48 49 50 51 1.4814 1.4772 1.5004 1.4791 1.2711 1.4001 1.4662 1.565 1.5493 1.5436 1.1112 1.5533 1.5507 1.5649 1.536 1.5421 1.1042 1.1102 1.5434 1.1074 1.1061 1.549 1.1056 1.1056 1.1064 1.1057 1.5046 1.1067 1.1037 1.1048 1.5238 1.1071 1.1078 1.3805 1.5412 1.101 1.1079 1.1029 1.1082 1.4654 1.1009 1.4328 1.4275 1.4027 1.0912 1.4076 1.0968 1.4186 1.0944 1.4186 1.0941 1.1071 1.0996 1.1072 -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 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 7 7 24 6 6 6 7 7 10 5 5 5 8 8 12 1 1 1 2 2 5 6 6 6 11 11 27 7 7 7 11 11 29 5 5 5 14 14 31 8 8 8 9 9 33 3 3 6 6 6 6 35 35 36 10 10 10 15 15 38 12 12 14 1 1 1 17 17 40 2 2 2 16 16 42 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 4 4 22 4 4 4 49 49 50 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 17 25 7 10 26 10 26 26 8 12 13 12 13 13 2 5 9 5 9 9 11 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 9 33 34 33 34 34 6 15 15 35 36 37 36 37 37 15 38 39 38 39 39 14 18 18 17 40 41 40 41 41 16 42 43 42 43 43 19 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 49 50 51 50 51 51 105.947 108.0622 117.6991 113.1543 111.4165 106.4001 113.9419 103.6445 107.524 111.1093 111.8926 109.7093 111.2303 107.8045 104.8211 105.3484 110.2811 110.477 109.1168 108.3041 112.9988 113.4163 108.2847 108.036 109.8278 109.3396 107.7699 110.521 108.2002 109.0186 110.5719 111.3383 107.0732 114.799 109.0883 107.7887 109.471 109.1699 106.1637 110.7871 109.8706 109.5869 109.8084 109.5587 107.1561 119.5681 121.4423 118.7598 109.8905 112.8408 109.5862 108.2787 108.4198 107.7066 115.6702 108.4338 108.5719 107.1718 109.6963 106.9488 120.1243 115.251 124.6168 102.3944 107.1294 110.761 114.4995 111.765 109.9449 103.6422 107.9987 109.9756 113.6642 111.3961 109.911 131.7309 113.8021 114.4632 125.8185 117.3827 116.7738 121.4301 120.1877 118.3445 122.5185 118.553 118.9276 120.3407 121.25 118.4079 119.1602 119.5904 121.248 115.4329 124.809 119.7547 111.2478 105.0781 111.2669 109.7455 109.6628 109.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 7 7 7 17 17 17 7 7 7 25 25 24 24 24 7 7 7 10 10 10 26 26 26 6 6 6 10 10 10 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 1 1 1 2 2 2 5 5 5 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 6 6 10 10 38 38 39 39 12 12 14 14 1 1 1 40 40 40 41 41 41 15 15 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 16 16 16 7 7 7 17 17 17 24 24 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 5 9 17 40 41 1 5 9 16 42 43 22 23 49 50 51 8 12 13 8 12 13 8 12 13 1 2 9 1 2 9 1 2 9 14 31 32 14 31 32 14 31 32 11 27 28 11 27 28 11 27 28 3 15 3 15 3 15 35 36 37 35 36 37 35 36 37 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 15 38 39 15 38 39 15 38 39 14 18 14 18 12 18 12 18 12 18 19 44 19 44 2 42 43 2 42 43 2 42 43 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 4 23 4 23 4 22 4 26.0958 143.7078 -90.6568 -37.8552 -158.6537 81.4408 -3.2106 -121.6065 115.012 -19.6224 -140.4952 99.5642 179.4835 0.1547 -61.2749 -179.9711 61.3235 47.5495 -77.4429 166.6576 177.4784 52.486 -63.4135 -65.6112 169.3964 53.4969 73.1556 -171.5837 -51.0391 -55.483 59.7776 -179.6778 -172.0218 -56.7612 63.7835 -54.0704 -177.3309 67.8092 75.4454 -47.8151 -162.675 -170.2952 66.4443 -48.4157 -50.7745 -172.9417 70.595 74.5892 -47.5779 -164.0413 -171.0178 66.815 -49.6483 148.5465 -36.8803 23.6211 -161.8057 -92.6179 81.9553 -54.3579 66.5933 -173.3964 66.7634 -172.2854 -52.275 -174.6556 -53.7044 66.306 -68.7594 170.0413 53.9228 176.3348 55.1356 -60.9829 55.3279 -65.8713 178.0102 56.2204 177.7281 -64.787 177.5257 -60.9666 56.5183 -64.4152 57.0925 174.5773 -57.2366 -178.7808 63.7875 62.5452 -58.9991 -176.4307 -178.5544 59.9013 -57.5304 37.4448 -82.9187 161.2225 160.5004 40.1369 -75.7219 -83.6816 155.9549 40.0961 -164.2185 14.8072 21.3141 -159.6601 -20.6604 160.4103 100.3855 -78.5438 -143.8483 37.2224 -178.4548 2.3098 0.5213 -178.7142 35.0275 151.9971 -83.1793 150.5932 -92.4373 32.3864 -83.562 33.4076 158.2313 17.2778 -164.6072 -163.4907 14.6243 179.198 1.4696 1.0728 -176.6556 -179.9285 0.4361 -1.6405 178.7241 0.2203 -179.3475 177.9893 -1.5785 0.889 -179.5229 -179.477 0.1112 179.6123 -1.0225 -0.8078 178.5574 179.7802 0.4784 0.1991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 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0.08145 -0.06742 0.06165 -0.08930 0.00494 -0.02760 0.04841 -0.03516 -0.07817 -0.00398 -0.36188 -0.14520 0.08729 -0.03535 0.04499 -0.00534 0.05748 0.02845 -0.09520 -0.05080 0.01434 -0.03411 0.00631 0.15093 0.00911 -0.01041 0.00446 0.00103 -0.00239 0.00791 0.02337 -0.00158 -0.00033 0.00128 0.00083 -0.00076 0.00030 -0.00008 0.00017 -0.00001 0.00031 0.00365 0.00085 0.00092 -0.00251 0.00063 -0.00269 0.00768 -0.00143 0.00021 0.00032 -0.00075 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00025 -0.00001 0.00000 0.00402 0.00002 0.00002 -0.00006 -0.00028 0.00043 0.00001 0.00003 0.00037 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00278 0.00007 0.00006 -0.00014 -0.00015 -0.00063 0.00043 -0.00088 -0.00106 0.00109 0.00141 0.00685 -0.00368 -0.00392 -0.00603 0.00605 -0.00414 -0.00993 0.01769 -0.01031 0.00543 -0.00897 -0.04603 -0.00468 -0.00413 0.01224 0.01154 -0.00559 -0.06894 -0.08628 -0.01209 -0.00399 0.00663 0.02688 0.00036 0.00258 0.00438 -0.01832 -0.01659 -0.00210 0.00394 -0.00302 -0.01077 -0.02164 0.08378 0.00582 -0.02525 0.01975 0.03093 0.00781 -0.00715 -0.02248 0.01786 -0.00737 0.01308 -0.12202 0.06508 -0.02943 0.00010 0.01658 -0.01730 0.04446 -0.02323 0.02443 -0.04410 0.10018 0.03009 0.04297 -0.10913 -0.03926 0.01238 -0.23871 0.01507 0.03699 0.04913 -1.11243 0.27372 0.36615 0.23026 -0.02437 -0.10886 0.09817 -0.04511 -0.13294 0.21627 0.00811 -0.10023 0.16917 0.22684 -0.37600 0.24509 -0.15425 0.03309 -0.23469 -0.02093 0.68598 -1.18480 -1.08284 0.44264 -0.31739 0.10569 -0.28957 -0.22171 -0.21939 -0.04591 0.04559 0.04033 -0.07025 -0.05585 -0.41678 0.01245 0.39177 0.08662 0.00118 0.00918 0.08881 -0.12515 0.02032 -0.02024 0.02729 -0.02798 -0.06217 0.05179 -0.02896 0.03003 0.05077 0.15878 0.01457 -0.03304 0.04987 0.10571 -0.06766 0.04959 -0.07971 -0.12231 -0.18125 0.01131 -0.12399 -0.05237 -0.13325 -0.05632 -0.09033 -0.05859 -0.13947 -0.03308 0.06595 0.10671 -0.06030 -0.16254 0.08340 -0.05708 -0.06037 -0.14613 -0.13309 -0.00646 -0.04119 -0.06681 0.05085 -0.09580 -0.13091 0.03874 0.03441 0.10780 0.00836 -0.11864 -0.02379 -0.10523 -0.19842 -0.03389 0.14147 0.13706 -0.02399 -0.15001 0.24500 0.06010 0.08556 -0.01802 0.02135 0.04846 -0.01721 -0.02028 0.06050 -0.08598 0.06969 -0.09038 -0.20624 -0.48239 -0.17370 -0.55848 -0.29729 0.20754 0.38915 0.47621 0.02601 -1.26938 0.52615 0.02749 0.12768 -0.02122 -0.06393 -0.12131 -0.06219 -0.03752 0.07080 -0.03007 -0.11370 -0.03056 0.13282 0.06632 0.10199 -0.11852 0.31839 -0.24006 1.49566 0.97234 -0.86745 0.47525 -0.06527 0.21000 -0.57265 0.43033 -0.12411 -0.03868 -0.08697 -0.03708 -0.03577 0.05990 -0.10622 0.05547 -0.01376 0.07383 0.15176 0.03832 -0.00782 0.03119 0.03533 -0.06000 -0.11388 0.15880 -0.19766 0.05872 -0.05694 -0.00643 -0.12208 -0.00403 0.01040 -0.03238 0.04550 0.42210 0.01887 -0.02875 -0.00186 -0.00345 0.00776 -0.05103 -0.17057 -0.00374 0.00176 -0.02032 -0.00433 0.00279 -0.00143 0.00366 -0.00462 0.00053 -0.00192 -0.01736 -0.00390 -0.00475 0.01014 -0.00640 0.00849 0.05061 -0.00498 0.00093 0.00119 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.6288 3.0937 -0.5546 3.2053 -126.2190 -139.0339 -152.0715 -0.1402 9.5749 9.0551 12.8892 0.0742 -12.9634 -0.1402 9.5749 9.0551 147.2675 32.0947 -0.9791 -26.1151 60.5285 87.2315 36.7087 -0.7586 -0.5726 -9.6184 -10062.6011 -2008.9114 -1068.5398 344.2941 217.5536 -98.3914 80.4713 -118.2174 119.5430 -2163.0994 -2111.9177 -557.9521 148.1745 -29.3913 6.7385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:13,25,11,20,21,14,22,23,10,8,9,16,17,18,19,15,24,5,12,6,7,3,4,1,2/E:(4,5)(7,8)(12,13)(24,25)/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:51OOO1OCCCCCCCC3CCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s7;s5;s8s9;s3s6;s6;s10;s12s14;s1;s2s16;s15;s18;s19;s19;s20;s21;s4s22s23;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584704 0.1035188 0.0928741 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= 288 288 288 290 290 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 103888 LenC2= 17078 LenP2D= 53067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 287 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1114.77427734347 -1114.88353063352 -0.109253290049 -1115.14266150907 -0.259130875550 -1115.17620722341 -0.033545714334 -1115.21329364935 -0.037086425939 -1115.21528851461 -0.001994865269 -1115.21542407470 -0.000135560086 -1115.21545698954 -0.000032914839 -1115.21546075532 -0.000003765780 -1115.21541700538 0.000043749939 -1115.21542700013 -0.000009994753 -1115.21542338625 0.000003613881 -1115.21542759232 -0.000004206067 -1115.21542770446 -0.000000112140 -1115.21542770640 -0.000000001942 -1115.21542770676 -0.000000000362 -1115.21542770677 -0.000000000009 -1115.21542770687 -0.000000000100 -1115.21542771 18 1.110893853230e+03 -7.153116190566e+03 2.651243251293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47391642e-01 1.21716896e+00 -2.18204879e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014170174 -0.014056675 0.010651978 -0.001068888 -0.006676218 -0.021490970 -0.011071031 -0.032009006 0.069368808 0.008401840 0.002561028 -0.007408283 -0.004897957 -0.003064059 -0.009085570 -0.007393219 -0.003034340 0.001990348 -0.014090110 -0.005488310 -0.006637138 0.000537776 -0.007369452 0.005056819 -0.004856903 -0.002815635 0.000376336 -0.001753043 0.008660368 -0.007927603 -0.002570049 -0.001732300 0.011729757 0.012969876 0.024632249 -0.057629319 0.006445629 -0.002013264 -0.003875986 0.011696643 0.016600518 0.000311170 -0.018639868 0.003068527 -0.004516900 0.002729699 0.006699750 0.012806754 -0.005504768 0.009759238 -0.008800426 0.015111777 -0.011464649 0.010786913 -0.007098600 -0.002024991 0.001964416 -0.004002694 -0.000577469 -0.005817867 -0.000458662 -0.002384233 0.005903878 -0.000886207 -0.000097043 0.000892974 0.003492421 0.001782084 0.003685806 -0.000396888 -0.000974732 -0.013119923 0.004775181 0.000828822 -0.012688881 0.002616360 0.001352477 0.008519859 0.000938471 0.002352464 -0.001587620 -0.000892852 0.001066649 -0.003154751 0.002337705 -0.001976965 -0.001423400 0.001598920 0.002640296 0.000202801 -0.000401021 -0.002565591 0.000467709 -0.000177427 0.000182389 0.000398688 -0.001096670 -0.000420149 -0.000420902 -0.002190057 -0.000905848 -0.003733249 -0.006219471 0.000940796 -0.004642873 0.004383121 0.000015452 -0.001491171 0.000482952 -0.004288880 0.004056089 0.001229340 -0.006871909 -0.006068186 -0.000794405 -0.002685617 -0.000245886 -0.001928663 0.006313539 0.000202554 -0.002377826 0.007211106 0.000270619 0.000060715 0.007473548 0.004020417 0.000094450 0.006495984 0.003340805 -0.005810825 -0.001400604 0.002356367 -0.002441791 -0.001822820 -0.002315046 -0.001726178 -0.000436743 0.002939764 0.002870253 0.000727815 -0.003279421 0.004427695 0.002284838 0.004567139 0.000042105 0.006382407 0.007018099 0.005423868 0.002639183 0.005722779 0.003909102 -0.003514026 0.007751731 0.069368808 0.010005090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.24387503344 -1115.24393959337 -0.000064559927 -1115.24393958775 0.000000005620 -1115.24393988882 -0.000000301066 -1115.24394003366 -0.000000144848 -1115.24394005489 -0.000000021227 -1115.24394005589 -0.000000000999 -1115.24394005607 -0.000000000179 -1115.24394005605 0.000000000022 -1115.24394006 9 1.109679874599e+03 -7.095854347814e+03 2.623401489251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800707 -18.771532 -18.764277 -18.730388 -9.995108 -9.971780 -9.964817 -9.956987 -9.954836 -9.952679 -9.916152 -9.912589 -9.912226 -9.911562 -9.910582 -9.907705 -9.904259 -9.903768 -9.900565 -9.893154 -9.890094 -9.887358 -9.884466 -9.879749 -9.878816 -0.980501 -0.976045 -0.925161 -0.893118 -0.783420 -0.769394 -0.732787 -0.709354 -0.701973 -0.686899 -0.677613 -0.665076 -0.643713 -0.624987 -0.608355 -0.582925 -0.570907 -0.561288 -0.551597 -0.540052 -0.516965 -0.507424 -0.492929 -0.478785 -0.461391 -0.444076 -0.438130 -0.428281 -0.419190 -0.417187 -0.412712 -0.411120 -0.402973 -0.397943 -0.391893 -0.387955 -0.380484 -0.378748 -0.373837 -0.364927 -0.359370 -0.356034 -0.348188 -0.345227 -0.339345 -0.336254 -0.328334 -0.322760 -0.318836 -0.311527 -0.310673 -0.301024 -0.297445 -0.289980 -0.288827 -0.285896 -0.282387 -0.279757 -0.270425 -0.262895 -0.254302 -0.233931 -0.230811 -0.217600 -0.203082 -0.185096 -0.178496 -0.086038 -0.042602 -0.018679 0.032249 0.037622 0.042752 0.052849 0.073996 0.081265 0.085766 0.090055 0.100160 0.103237 0.104339 0.114796 0.117402 0.123067 0.127895 0.129771 0.131073 0.138216 0.141823 0.143497 0.150278 0.153736 0.155317 0.160648 0.162750 0.163136 0.166860 0.168066 0.173701 0.177724 0.181911 0.185888 0.188790 0.189683 0.196055 0.198903 0.201868 0.204229 0.210260 0.215309 0.220429 0.225387 0.227921 0.234894 0.239617 0.240305 0.250693 0.259802 0.262309 0.263708 0.269582 0.275070 0.278120 0.281442 0.287648 0.290735 0.295138 0.300005 0.309783 0.315443 0.319447 0.326397 0.331051 0.334540 0.339973 0.347068 0.350125 0.354020 0.355704 0.362384 0.365672 0.373061 0.381569 0.381979 0.387597 0.391878 0.399247 0.403424 0.408536 0.410898 0.411850 0.419179 0.424425 0.428930 0.434250 0.442184 0.445289 0.447240 0.460094 0.467912 0.478897 0.486427 0.491364 0.499382 0.510122 0.517684 0.527697 0.537086 0.539145 0.550125 0.560249 0.572223 0.582742 0.587262 0.596275 0.603269 0.611126 0.616673 0.640800 0.656371 0.671951 0.681976 0.689796 0.714498 0.719139 0.737533 0.743353 0.771939 0.777429 0.802073 0.804883 0.823231 0.837211 0.853162 0.859035 0.874947 0.881933 0.889981 0.901012 0.911884 0.920151 0.934057 0.943509 0.954561 0.973060 0.974647 0.983728 0.991584 1.008050 1.019035 1.022003 1.024383 1.039206 1.044805 1.055935 1.073608 1.079142 1.090121 1.091378 1.103041 1.108718 1.116007 1.118395 1.136112 1.140463 1.158423 1.160382 1.170738 1.174369 1.185541 1.191738 1.198070 1.212601 1.225286 1.234056 1.242189 1.259580 1.303245 1.330470 1.345343 1.357920 1.409173 1.426752 1.445426 1.474309 1.499653 1.514646 1.561944 1.760565 1.779627 1.811667 1.853339 22.315500 22.447257 22.487079 22.505738 22.512291 22.557756 22.567339 22.581023 22.600042 22.609838 22.628318 22.657560 22.678836 22.685635 22.692196 22.716256 22.723366 22.731034 22.742529 22.783134 22.817336 41.549544 41.584488 41.586820 41.605792 29.116442 29.116646 29.116905 29.116840 15.960431 15.956862 15.954611 15.958292 15.958149 15.958590 15.954635 15.954205 15.954307 15.957669 15.954305 15.954088 15.953790 15.956114 15.953139 15.956192 15.956574 15.955610 15.955895 15.957597 15.956796 2.242566 2.543880 2.594464 2.770845 1.526856 1.399942 1.498379 1.527707 1.510832 1.562465 1.605244 1.592661 1.629997 1.598394 1.431261 1.569596 1.601082 1.443570 1.514918 1.568692 1.424223 1.603210 1.284418 1.612524 1.192893 1.335304 1.331055 1.297337 1.166724 1.225843 1.129755 1.358004 1.299532 1.368488 1.082960 1.349492 1.328987 1.266204 1.307172 1.496679 1.264985 1.209877 1.344979 1.239359 1.505411 1.305373 1.326748 1.233646 1.444772 1.490506 1.393557 1.673248 1.491949 1.487337 1.448445 1.843839 1.664805 1.859618 1.667083 1.604900 1.521657 1.268796 1.473326 2.231903 2.217582 1.790250 2.097147 1.716934 1.374039 1.790440 1.667952 1.902951 1.920374 1.998177 1.225914 1.222882 1.192185 1.258509 1.463541 1.256331 1.446671 1.376895 1.769667 1.358858 1.247346 1.565169 1.241830 1.346552 1.264559 1.241800 1.323101 1.393533 1.308922 1.398057 1.305527 1.376258 1.393575 1.526286 1.326181 1.317616 1.410402 1.338419 1.457369 1.492639 1.552298 1.347013 1.494814 1.480144 1.417649 1.422714 1.431925 1.127857 1.444407 1.400733 1.444010 1.397929 1.809502 1.409500 1.486551 1.541384 1.557179 1.661530 1.686894 1.447844 1.908913 1.311859 1.688719 1.413172 1.914328 1.811958 1.812597 1.982693 1.622090 1.563836 2.205968 1.514112 1.833052 1.904801 1.792347 1.701233 1.617875 2.069010 1.695885 1.738557 2.358330 2.419806 1.810685 1.675880 1.972138 1.712535 2.013704 1.922724 1.978237 1.954260 2.322802 2.030592 1.930037 1.926617 2.070582 1.881737 2.236097 2.161273 2.056253 1.999118 2.051243 2.316156 2.076390 2.150227 2.135131 2.062195 2.096701 2.224749 2.185299 2.261491 2.477706 1.954459 2.334800 2.737568 2.323095 2.277477 2.605393 2.000672 2.177624 2.091978 2.008072 2.294653 2.545600 2.613105 2.597640 2.291992 2.255308 2.531921 2.451822 2.872837 2.735707 2.869537 2.854658 2.524120 2.828924 2.761721 2.881365 2.732466 2.751713 2.941863 2.867082 2.876972 2.791677 2.899874 2.833520 2.970837 2.872280 2.873004 2.513540 2.937126 2.838243 2.711970 2.857830 2.819490 2.964487 2.852010 2.919284 2.865070 2.886754 2.993375 2.737003 2.770293 2.791319 2.819029 2.734623 2.939321 2.770254 2.850834 2.898318 2.789764 2.829999 2.800972 2.870689 3.003037 2.831182 2.883915 2.867096 2.881649 2.868949 3.211308 2.983186 3.055284 3.269350 3.098221 5.192103 5.363179 5.414021 5.419760 57.411136 57.413046 57.410869 57.391357 57.414283 57.406843 57.407445 57.380095 57.398385 57.412680 57.404174 57.408553 57.400800 57.381595 57.388954 57.392314 57.395673 57.388676 57.399834 57.382606 57.402047 105.841644 105.839906 105.842740 105.841804 1.109679874599D+03 PT37220.300S 2018-04-15T08:39:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85937 0.93518 0.93343 1.26503 0.97666 1.20322 0.41715 0.19041 0.38223 1.13233 0.85934 0.93777 0.93236 1.34798 0.93870 1.15032 0.46649 0.13784 0.37953 1.13244 0.85921 0.97272 0.84627 1.28843 1.01562 1.10409 0.39748 0.31969 0.21633 1.13229 0.85938 0.94359 0.89186 1.02423 1.26294 1.16315 0.19861 0.42922 0.35633 1.17430 0.81392 0.71724 0.63875 0.88107 0.86097 0.88703 0.04498 -0.02385 0.14513 1.17431 0.81383 0.72049 0.54017 0.87167 0.85955 0.87082 -0.00371 -0.03120 -0.06233 1.17463 0.81365 0.76436 0.48315 0.88224 0.81960 0.73786 0.07729 -0.05023 0.01421 1.17427 0.81416 0.72041 0.65540 0.86634 0.89902 0.90458 0.12621 0.17111 0.14676 1.17425 0.81411 0.72394 0.62704 0.87557 0.89709 0.90994 0.13835 0.12805 0.16782 1.17425 0.81412 0.71946 0.66749 0.86229 0.92236 0.88637 0.07284 0.23814 0.16186 1.17424 0.81421 0.71969 0.64379 0.91861 0.86057 0.89737 0.16762 0.06772 0.15676 1.17456 0.81354 0.78769 0.39930 0.90692 0.71313 0.86888 0.16464 0.16761 0.05771 1.17421 0.81418 0.72413 0.72383 0.92858 0.89728 0.89825 0.23056 0.19072 0.20852 1.17419 0.81406 0.71590 0.71132 0.92240 0.88765 0.88825 0.19316 0.16714 0.12412 1.17436 0.81380 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0.74970 0.60810 0.95588 0.72214 0.90985 0.22095 0.08202 0.10573 1.17443 0.81417 0.74879 0.60175 0.91786 0.77787 0.88896 0.18152 0.10094 0.09972 1.17439 0.81384 0.74892 0.64650 0.91104 0.83115 0.86189 0.01005 0.24169 0.20621 1.17435 0.81391 0.75308 0.43430 0.91139 0.86797 0.82720 -0.11907 -0.14409 0.04109 1.17439 0.81396 0.75336 0.56180 0.93510 0.86830 0.80498 0.08596 0.11838 0.20794 1.17441 0.81395 0.75264 0.57671 0.91500 0.87230 0.81302 0.06560 0.19986 0.21353 1.17434 0.81406 0.74749 0.55654 0.90913 0.89042 0.83059 0.04961 0.19664 0.22082 1.17431 0.81408 0.74310 0.55217 0.93482 0.86719 0.83840 0.11172 0.12817 0.21582 1.17448 0.81399 0.77728 0.32808 0.79070 0.88064 0.85177 -0.06448 0.02333 0.10108 1.17435 0.81432 0.74866 0.68804 0.78617 0.92637 0.92254 0.12253 0.18276 0.17071 0.51250 0.26320 0.51023 0.25224 0.51380 0.29523 0.51084 0.27636 0.51442 0.27735 0.51306 0.26291 0.51694 0.25829 0.51457 0.29046 0.51129 0.24054 0.51045 0.27083 0.51282 0.25559 0.50953 0.25436 0.51031 0.25593 0.51375 0.26230 0.51412 0.25127 0.51513 0.27115 0.51389 0.26310 0.51553 0.28259 0.50968 0.22494 0.51961 0.22718 0.51541 0.24942 0.51177 0.23850 0.51543 0.24253 0.51152 0.26458 0.51284 0.23999 0.51151 0.26466 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289574 -0.290035 -0.231999 -0.261297 -0.133006 0.222477 0.288782 -0.475041 -0.467745 -0.533261 -0.402639 -0.009263 -0.773620 -0.552973 0.344318 -0.342930 -0.306032 -0.445664 0.439860 -0.324165 -0.397014 -0.389639 -0.379761 0.323128 -0.536450 0.224300 0.237523 0.190969 0.212805 0.208228 0.224029 0.224761 0.194967 0.248173 0.218725 0.231594 0.236112 0.233760 0.223952 0.234615 0.213718 0.223017 0.201875 0.265386 0.253213 0.235164 0.249728 0.242044 0.223898 0.247163 0.223823 0.00000 9.24653546e-01 7.35296152e-01 -4.76735167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3502 1.8689 -1.2117 3.2380 -117.8865 -139.4533 -155.1886 -8.5586 6.8985 3.6911 19.6229 -1.9438 -17.6791 -8.5586 6.8985 3.6911 280.0027 1.7193 -3.7346 -31.0863 -45.1580 89.5314 24.1450 -11.6941 -10.0480 -25.1692 -9677.6335 -2125.1829 -1100.3087 -323.7353 -16.0862 -402.6712 156.3963 -336.0576 199.5842 -2349.8844 -2209.9561 -562.2739 106.1792 -101.2020 -85.2817 0 -1115.2439401 9.125E-9 1.885E-5 14.5891729,-1.4451876,-13.1439853,-6.3631011,5.1288669,2.7442663 C01 [X(C21H26O4)] 0.9246535 0.7352962 -0.4767352 @ -0.000014006 -0.000070340 -0.000028636 -0.000021309 0.000001583 -0.000064140 -0.000003169 -0.000006322 0.000014051 0.000009606 -0.000008002 -0.000007604 -0.000014859 -0.000066730 0.000001008 0.000009142 -0.000005605 -0.000024013 0.000052068 0.000016975 0.000084818 -0.000018453 0.000009167 0.000004201 0.000009876 0.000016634 -0.000014866 0.000005183 -0.000002863 -0.000011031 0.000005465 -0.000008045 -0.000019753 -0.000016984 0.000017896 -0.000017479 -0.000007225 0.000007960 0.000011947 0.000020471 0.000013326 0.000014111 0.000027288 0.000006935 0.000021225 0.000013919 0.000105521 -0.000035062 -0.000001181 0.000020231 0.000040647 -0.000040656 -0.000009752 -0.000001388 0.000029040 0.000000093 0.000016635 -0.000015293 -0.000009132 -0.000014131 -0.000015469 0.000000592 0.000004179 0.000003309 0.000014287 -0.000001064 0.000017373 0.000003156 0.000003080 -0.000012300 -0.000014108 0.000019527 -0.000009469 -0.000005218 0.000014626 0.000001535 0.000009485 -0.000004606 0.000000138 0.000001246 0.000001164 0.000002865 -0.000000043 -0.000000447 -0.000003221 0.000001845 -0.000002718 -0.000015069 -0.000008519 0.000001338 -0.000002001 -0.000008634 -0.000002699 0.000006432 -0.000002009 -0.000001325 -0.000002386 0.000008237 0.000003233 -0.000000672 0.000008580 0.000000244 0.000001995 -0.000002285 0.000002452 0.000000744 0.000001933 0.000001390 -0.000001778 0.000000574 0.000000351 0.000003681 -0.000001031 -0.000003771 0.000018404 0.000007148 0.000006129 -0.000001692 -0.000010354 0.000001004 -0.000003042 -0.000006575 -0.000015177 -0.000003237 -0.000009241 -0.000013640 0.000004327 -0.000002917 0.000000631 0.000005214 -0.000002739 -0.000001773 -0.000024093 -0.000011175 -0.000012850 -0.000002415 0.000001316 0.000004745 0.000002791 -0.000004336 0.000002972 0.000002999 0.000003989 0.000004999 -0.000002319 -0.000000681 0.000005739 -0.000000842 -0.000001185 0.000006285 -0.000000723 -0.000000867 0.000005442 316.2222999999998 AuxInfo=1/0/N:13,25,11,20,21,14,22,23,10,8,9,16,17,18,19,15,24,5,12,6,7,3,4,1,2/E:(4,5)(7,8)(12,13)(24,25)/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:51OOO1OCCCCCCCC3CCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s7;s5;s8s9;s3s6;s6;s10;s12s14;s1;s2s16;s15;s18;s19;s19;s20;s21;s4s22s23;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000287643 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:13,25,11,20,21,14,22,23,10,8,9,16,17,18,19,15,24,5,12,6,7,3,4,1,2/E:(4,5)(7,8)(12,13)(24,25)/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:51OOO1OCCCCCCCC3CCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s7;s5;s8s9;s3s6;s6;s10;s12s14;s1;s2s16;s15;s18;s19;s19;s20;s21;s4s22s23;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17374.inp" -scrdir="/scratch/" chk=000287643-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 000287643 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000571 0.000124 0.050493 0.018609 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.161386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.5290624014 302 704 302 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 51 51 51 1.00e+00 60 F C21H26O4 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 0 316.2222999999998 AuxInfo=1/0/N:13,25,11,20,21,14,22,23,10,8,9,16,17,18,19,15,24,5,12,6,7,3,4,1,2/E:(4,5)(7,8)(12,13)(24,25)/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:51OOO1OCCCCCCCC3CCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s7;s5;s8s9;s3s6;s6;s10;s12s14;s1;s2s16;s15;s18;s19;s19;s20;s21;s4s22s23;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584704 0.1035189 0.0928741 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= 103888 LenC2= 17078 LenP2D= 53067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.93D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 287 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1114.82250941390 -1114.88230597579 -0.059796561891 -1115.10922317795 -0.226917202152 -1112.27342028763 2.835802890313 -1114.95724826857 -2.683827980935 -1115.23079906908 -0.273550800508 -1115.24050600918 -0.009706940107 -1115.24260960197 -0.002103592782 -1115.24346153383 -0.000851931867 -1115.24347396783 -0.000012433994 -1115.24392559246 -0.000451624629 -1115.24393231724 -0.000006724782 -1115.24392790505 0.000004412190 -1115.24393621218 -0.000008307130 -1115.24393635625 -0.000000144072 -1115.24393636009 -0.000000003840 -1115.24393636050 -0.000000000412 -1115.24393636063 -0.000000000125 -1115.24393636068 -0.000000000051 -1115.24393636 19 1.109679870797e+03 -7.095853894081e+03 2.623401024522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.07D+03 2.27D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.92D+02 3.02D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.05D+00 8.32D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.74D-04 1.61D-03. 92 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.92D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.39D-12 8.73D-08. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.72D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 710 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.516 -25.176 223.632 5.471 12.188 166.440 683.046 -70.568 414.839 13.456 56.076 299.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9427.500S 2018-04-15T09:19:18.000+02:00 -18.80072 -18.77153 -18.76428 -18.73038 -9.99509 -9.97179 -9.96481 -9.95699 -9.95483 -9.95267 -9.91616 -9.91260 -9.91223 -9.91158 -9.91059 -9.90772 -9.90425 -9.90377 -9.90056 -9.89317 -9.89010 -9.88736 -9.88448 -9.87975 -9.87883 -0.98050 -0.97605 -0.92516 -0.89312 -0.78342 -0.76940 -0.73279 -0.70936 -0.70198 -0.68690 -0.67762 -0.66508 -0.64371 -0.62499 -0.60836 -0.58293 -0.57090 -0.56129 -0.55160 -0.54006 -0.51697 -0.50742 -0.49293 -0.47879 -0.46139 -0.44408 -0.43813 -0.42829 -0.41920 -0.41718 -0.41272 -0.41112 -0.40298 -0.39795 -0.39189 -0.38796 -0.38049 -0.37875 -0.37384 -0.36493 -0.35937 -0.35604 -0.34819 -0.34523 -0.33935 -0.33625 -0.32833 -0.32276 -0.31884 -0.31153 -0.31067 -0.30102 -0.29744 -0.28998 -0.28883 -0.28590 -0.28239 -0.27976 -0.27043 -0.26289 -0.25431 -0.23394 -0.23082 -0.21760 -0.20309 -0.18509 -0.17849 -0.08604 -0.04260 -0.01868 0.03225 0.03761 0.04275 0.05285 0.07399 0.08127 0.08576 0.09005 0.10017 0.10323 0.10434 0.11479 0.11740 0.12306 0.12789 0.12977 0.13107 0.13822 0.14181 0.14349 0.15028 0.15374 0.15532 0.16064 0.16275 0.16313 0.16686 0.16806 0.17369 0.17773 0.18191 0.18587 0.18878 0.18968 0.19605 0.19890 0.20186 0.20423 0.21026 0.21531 0.22042 0.22538 0.22792 0.23490 0.23961 0.24031 0.25068 0.25980 0.26230 0.26371 0.26956 0.27507 0.27811 0.28140 0.28763 0.29072 0.29514 0.30002 0.30978 0.31542 0.31944 0.32641 0.33106 0.33452 0.33997 0.34707 0.35014 0.35403 0.35569 0.36239 0.36567 0.37306 0.38157 0.38200 0.38759 0.39186 0.39924 0.40344 0.40856 0.41087 0.41184 0.41921 0.42442 0.42895 0.43427 0.44220 0.44532 0.44726 0.46007 0.46795 0.47891 0.48643 0.49137 0.49940 0.51015 0.51770 0.52771 0.53710 0.53914 0.55013 0.56023 0.57221 0.58272 0.58726 0.59628 0.60329 0.61113 0.61670 0.64082 0.65639 0.67195 0.68199 0.68984 0.71448 0.71915 0.73754 0.74334 0.77193 0.77743 0.80207 0.80490 0.82323 0.83723 0.85316 0.85903 0.87495 0.88193 0.89000 0.90102 0.91189 0.92015 0.93402 0.94353 0.95456 0.97306 0.97464 0.98370 0.99157 1.00803 1.01904 1.02194 1.02437 1.03920 1.04477 1.05593 1.07361 1.07914 1.09014 1.09138 1.10305 1.10872 1.11598 1.11839 1.13612 1.14045 1.15843 1.16038 1.17073 1.17437 1.18556 1.19173 1.19811 1.21260 1.22529 1.23405 1.24219 1.25959 1.30323 1.33047 1.34536 1.35792 1.40915 1.42677 1.44542 1.47431 1.49964 1.51464 1.56196 1.76056 1.77964 1.81166 1.85339 22.31549 22.44726 22.48708 22.50573 22.51229 22.55775 22.56733 22.58103 22.60004 22.60984 22.62831 22.65756 22.67883 22.68564 22.69220 22.71625 22.72336 22.73103 22.74252 22.78313 22.81734 41.54953 41.58449 41.58682 41.60579 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289799 -0.290150 -0.232034 -0.261269 -0.132794 0.221708 0.289306 -0.474969 -0.467684 -0.533509 -0.402452 -0.008683 -0.773604 -0.552842 0.344124 -0.342994 -0.305884 -0.445574 0.439807 -0.324119 -0.396999 -0.389636 -0.379749 0.323053 -0.536472 0.224145 0.237537 0.190997 0.212765 0.208267 0.224033 0.224844 0.194924 0.248097 0.218748 0.231599 0.236113 0.233688 0.223948 0.234600 0.213742 0.222971 0.201786 0.265335 0.253207 0.235159 0.249746 0.242060 0.223924 0.247158 0.223826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.289799 -0.290150 -0.232034 -0.261269 0.091351 0.221708 0.289306 -0.046435 -0.046652 -0.084632 0.040568 -0.008683 -0.087143 -0.095206 0.344124 0.105348 0.118873 -0.180239 0.439807 -0.070912 -0.161840 -0.139890 -0.137689 0.323053 0.158436 0.00000 -9.28158987e-01 8.14003188e-01 3.15148263e-01 3.97516367e+02 -2.51756963e+01 2.23631653e+02 5.47097726e+00 1.21881722e+01 1.66440067e+02 -5.8906 -3.6366 0.0006 0.0008 0.0010 8.4245 18.2009 35.4203 38.5640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0923 35.3490 38.5375 58.1434 80.0794 88.8181 91.9382 112.9728 163.9047 177.1513 181.8809 198.6818 202.4365 216.5000 222.7487 237.0726 247.5485 263.1518 276.5512 300.9945 304.4742 337.8853 343.0357 359.6980 388.7650 408.9773 419.1818 433.6499 444.8345 464.3154 476.1267 513.7810 531.7717 535.2909 552.7989 585.4455 615.6624 623.8217 641.3324 687.7574 705.9218 718.0230 728.0086 736.3775 748.2025 799.6281 808.3789 814.0317 824.1505 835.9226 846.3254 859.5340 875.1659 898.0965 913.6731 921.7392 930.7427 949.9820 959.0445 963.4380 966.5834 977.2059 982.7518 985.4832 998.9336 1002.0184 1010.1840 1039.4235 1062.3720 1070.6319 1090.3712 1101.0093 1108.9690 1112.0099 1121.9822 1129.2137 1158.2974 1160.1871 1163.6722 1170.1416 1183.5141 1189.3292 1192.8836 1204.1084 1208.9601 1228.7470 1240.2191 1257.9242 1279.7813 1294.2167 1302.1191 1310.3997 1313.4929 1322.6083 1325.5044 1331.9205 1336.7774 1341.5894 1350.9282 1353.2779 1362.3612 1382.8626 1397.9071 1428.0236 1436.6348 1449.2129 1453.5686 1462.9945 1466.4456 1467.6066 1471.4905 1472.1804 1473.0891 1478.9139 1485.0188 1495.5869 1498.7284 1530.7700 1564.1990 1617.1672 1621.4006 2963.5111 2966.0023 2969.5176 2970.3957 2975.6255 2978.2394 2986.3861 2992.9039 3000.7067 3003.9428 3020.6215 3047.7998 3053.3103 3054.2050 3056.3590 3064.5511 3072.5211 3074.5849 3082.6148 3084.4633 3098.8306 3126.5046 3128.3502 3157.4455 3162.6106 3193.8340 4.0882 4.2654 4.8645 5.2355 3.8648 3.6596 4.2466 4.0136 4.0065 3.3035 3.1159 2.3014 3.0040 1.6583 1.7699 1.8767 1.9019 3.3041 2.9020 3.7158 2.9609 3.6342 3.0839 3.6160 2.5844 3.9241 3.0247 4.4082 3.5488 2.9123 3.9975 2.9847 2.4589 3.8407 4.4654 3.2542 2.6894 4.5480 3.3569 5.3562 4.1350 4.1344 4.8893 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