Gaussian 09 GINC-KIMIK2157 CBGUSER 000005861 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 1 1 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9486.inp" -scrdir="/scratch/" chk=000005861.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005861 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 16 16 16 14 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 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 11 14 14 16 45 5 6 12 13 7 9 23 8 10 24 8 25 26 27 28 11 29 30 11 31 32 33 34 35 36 37 38 39 15 16 17 40 41 42 18 19 20 43 21 44 22 46 22 47 48 1.4238 1.3702 1.2243 1.4244 0.9724 1.543 1.5431 1.5274 1.5416 1.5378 1.5391 1.0949 1.5377 1.5392 1.0951 1.5341 1.0963 1.0953 1.0953 1.0962 1.5366 1.0962 1.0982 1.5364 1.0973 1.0959 1.0984 1.0942 1.0896 1.0942 1.0908 1.0942 1.0941 1.5259 1.5354 1.5205 1.0994 1.0937 1.0967 1.3807 1.3806 1.3948 1.0833 1.3949 1.086 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 11 11 29 6 6 6 11 11 31 1 1 1 9 9 10 4 4 4 34 34 35 4 4 4 37 37 38 1 1 2 14 14 14 16 16 17 3 3 3 15 15 41 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 45 6 12 13 12 13 13 7 9 23 9 23 23 8 10 24 10 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 9 10 33 10 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 16 17 40 17 40 40 15 41 42 41 42 42 18 19 19 20 43 43 21 44 44 22 46 46 22 47 47 21 48 48 115.881 107.6147 99.9699 114.8034 111.2449 114.8118 111.2475 104.9633 102.7845 109.593 108.8522 110.4131 113.1932 111.6017 102.791 109.5889 108.8315 110.4034 113.2069 111.6145 105.6461 110.5794 112.4947 109.9026 111.8688 106.4024 105.6493 112.4915 110.5846 111.8443 109.9143 106.4104 113.106 110.8751 109.3789 110.5463 108.4043 104.1068 113.1057 107.8457 110.3501 109.6648 110.984 104.4846 110.0159 109.066 107.6327 113.7781 107.2398 108.9161 108.0267 111.345 108.0219 109.3943 110.6807 109.3622 110.7173 107.9834 107.9838 109.7123 109.7097 110.7077 125.064 109.7951 125.1405 110.0379 111.1498 108.7445 112.3974 106.9036 107.4193 109.5619 109.4166 107.5746 114.3485 109.7953 105.8888 118.9526 118.9681 122.0793 118.9641 123.5533 117.4591 118.959 121.5365 119.5042 119.9993 120.0379 119.9614 119.9951 120.0036 120.0012 120.0032 120.0004 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 45 45 45 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 2 2 2 14 14 14 17 17 17 40 40 40 14 14 16 16 40 40 15 15 19 19 15 15 18 18 17 17 43 43 17 17 44 44 18 18 46 46 19 19 47 47 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 10 33 2 15 15 41 42 7 9 23 7 9 23 7 9 23 8 10 24 8 10 24 8 10 24 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 25 26 8 25 26 8 25 26 11 29 30 11 29 30 11 29 30 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 1 10 33 1 10 33 1 10 33 1 9 33 1 9 33 1 9 33 16 17 40 16 17 40 3 41 42 3 41 42 3 41 42 18 19 18 19 18 19 20 43 20 43 21 44 21 44 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48 177.7827 -56.7721 61.2467 -29.9937 150.2336 58.3602 -175.5413 -60.9506 -45.5396 71.8734 -165.8188 -168.9484 -51.5353 70.7725 72.0493 -170.5377 -48.2299 45.5266 -71.8769 165.8155 168.9294 51.526 -70.7817 -72.0604 170.5362 48.2285 -62.5944 57.5449 177.6416 -177.6674 -57.5281 62.5686 59.8649 -179.9958 -59.8991 -55.2806 64.8456 -175.4038 55.2355 175.3616 -64.8878 179.9834 -59.8904 59.8601 28.4785 -90.3884 150.7986 -88.3517 152.7814 33.9684 145.7171 26.8502 -91.9628 -57.371 67.4556 -178.2981 55.1543 179.9809 -65.7728 -178.0241 -53.1975 61.0488 -28.44 -150.7301 90.4454 88.3845 -33.9056 -152.73 -145.6644 92.0455 -26.7789 57.3806 178.8281 -67.6146 -55.145 66.3026 179.8599 178.013 -60.5394 53.0179 -0.0233 122.6808 -119.3529 119.2921 -118.0038 -0.0375 -122.7438 -0.0396 117.9267 160.4989 37.7875 -82.7193 35.4942 -87.2172 152.276 -78.0234 159.2652 38.7584 -161.0239 -37.7928 81.7675 78.5594 -158.2096 -38.6492 -36.3726 86.8585 -153.5812 117.4442 -117.3881 0.6621 -62.3283 62.8394 -179.1104 -175.6134 61.1537 -57.6788 59.9357 -63.2972 177.8703 -57.6871 179.08 60.2475 -89.9731 90.0006 33.8617 -146.1646 151.1781 -28.8482 179.9909 1.8008 0.0181 -178.172 -179.9763 -0.1738 -0.0035 179.799 -0.0243 -179.5957 178.276 -1.2954 -0.0049 179.9097 -179.8115 0.1031 0.0163 -179.8744 179.588 -0.3026 -0.0015 179.8891 -179.9161 -0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14990 LenP2D= 47131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00238 0.00256 0.00292 0.00304 0.00354 0.00430 0.00535 0.01067 0.01166 0.01661 0.02016 0.02145 0.02155 0.02157 0.02158 0.02190 0.02212 0.02273 0.02329 0.02349 0.02409 0.02750 0.02785 0.03400 0.03855 0.04059 0.04141 0.04152 0.04501 0.04558 0.04716 0.04748 0.04864 0.05030 0.05111 0.05232 0.05425 0.05486 0.05607 0.05659 0.05708 0.05722 0.05825 0.05849 0.06091 0.06353 0.06509 0.07157 0.07170 0.07222 0.07245 0.08158 0.08210 0.08283 0.09093 0.09456 0.09837 0.10137 0.11411 0.11608 0.13636 0.14179 0.14319 0.15781 0.15919 0.15978 0.15997 0.15998 0.16001 0.16003 0.16007 0.16015 0.16032 0.16327 0.16414 0.16534 0.16747 0.17518 0.18163 0.21325 0.22000 0.22005 0.23316 0.23593 0.24147 0.24980 0.25815 0.25925 0.26415 0.26575 0.27038 0.27664 0.28441 0.28573 0.28840 0.28999 0.29302 0.30037 0.30476 0.30648 0.32293 0.33740 0.33882 0.33892 0.34017 0.34091 0.34120 0.34128 0.34206 0.34216 0.34232 0.34253 0.34275 0.34287 0.34334 0.34338 0.34359 0.34414 0.34500 0.34840 0.35174 0.35265 0.35268 0.35273 0.35348 0.35551 0.42387 0.42560 0.43172 0.43964 0.46658 0.47278 0.48309 0.49048 0.50051 0.52735 0.91930 RFO step: Lambda=-1.38544647D-08. 1 2 0.00042229 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 2.80624 2.68136 2.36348 2.75399 1.87110 2.96667 2.96842 2.87467 2.88659 2.93835 2.91605 2.08473 2.93676 2.91218 2.08488 2.96459 2.08237 2.08160 2.08128 2.08235 2.92009 2.08520 2.08699 2.93550 2.08571 2.08700 2.08981 2.08135 2.06834 2.08123 2.07142 2.08084 2.08067 2.86765 2.94998 2.90586 2.09011 2.07977 2.09823 2.68038 2.67396 2.66855 2.07339 2.67092 2.07223 2.67324 2.07030 2.67138 2.06999 2.06980 2.01288 1.92274 1.73763 2.00207 1.92994 1.99965 1.93178 1.86255 1.78341 1.91010 1.87871 1.95876 1.98405 1.93968 1.78305 1.90954 1.87791 1.95831 1.98433 1.94131 1.84150 1.94918 1.91402 1.94832 1.95205 1.86025 1.84014 1.91353 1.94940 1.95357 1.94713 1.86154 1.95203 1.95060 1.87742 1.91973 1.91411 1.84623 1.95415 1.88135 1.95020 1.90347 1.91997 1.85087 1.84202 1.91343 1.88028 1.98311 1.93890 1.90272 1.89538 1.94469 1.89427 1.90982 1.91300 1.90646 1.93095 1.89821 1.89767 1.91179 1.91168 1.91340 2.12185 1.93857 2.22227 1.92333 1.89756 1.88364 1.96056 1.90706 1.88984 1.94131 1.83905 1.95249 1.91962 1.91727 1.89202 2.10507 2.09635 2.08144 2.09958 2.09573 2.08776 2.10248 2.09012 2.09037 2.09833 2.09094 2.09383 2.09621 2.09185 2.09504 2.08831 2.09758 2.09721 2.83427 -1.30674 0.76163 -0.06440 3.04558 1.30707 -2.89662 -0.84426 -0.82461 1.25439 -2.91875 -2.96784 -0.88884 1.22121 1.20825 -2.99594 -0.88589 0.82783 -1.25022 2.92176 2.97278 0.89473 -1.21648 -1.20364 3.00150 0.89029 -1.09961 1.00515 3.10501 -3.09440 -0.98964 1.11022 1.04420 -3.13422 -1.03436 -0.95011 1.15041 -3.05015 0.95840 3.05892 -1.14165 -3.13837 -1.03785 1.04477 0.51176 -1.60822 2.61686 -1.53260 2.63061 0.57250 2.53061 0.41063 -1.64747 -1.04403 1.11708 3.13631 0.92304 3.08415 -1.17981 -3.11664 -0.95553 1.06370 -0.51864 -2.62450 1.59916 1.52465 -0.58121 -2.64073 -2.53646 1.64087 -0.41866 1.03611 3.12965 -1.12659 -0.92994 1.16360 -3.09264 3.10837 -1.08127 0.94568 0.00446 2.08388 -2.11482 2.12500 -2.07877 0.00572 -2.07557 0.00385 2.08834 2.83677 0.73978 -1.41326 0.65841 -1.43858 2.69157 -1.36510 2.82111 0.66806 -2.79402 -0.73792 1.43476 1.40862 -2.81847 -0.64579 -0.61448 1.44162 -2.66889 2.58630 -1.54111 0.50511 -0.58916 1.56662 -2.67035 -3.07361 1.17889 -0.90226 1.09090 -0.93978 -3.02094 -1.00673 -3.03741 1.16462 -0.96906 2.19982 1.16430 -1.95001 -3.01131 0.15757 -3.11017 0.01498 0.00437 3.12951 3.10769 -0.01150 -0.00698 -3.12617 -0.00146 3.12577 -3.12667 0.00055 0.00668 -3.12086 3.12587 -0.00167 0.00109 3.12876 -3.12611 0.00155 -0.00368 -3.13135 3.12383 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002540 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.041296e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 11 14 14 16 45 5 6 12 13 7 9 23 8 10 24 8 25 26 27 28 11 29 30 11 31 32 33 34 35 36 37 38 39 15 16 17 40 41 42 18 19 20 43 21 44 22 46 22 47 48 1.485 1.4189 1.2507 1.4573 0.9901 1.5699 1.5708 1.5212 1.5275 1.5549 1.5431 1.1032 1.5541 1.5411 1.1033 1.5688 1.1019 1.1015 1.1014 1.1019 1.5453 1.1034 1.1044 1.5534 1.1037 1.1044 1.1059 1.1014 1.0945 1.1013 1.0961 1.1011 1.101 1.5175 1.5611 1.5377 1.106 1.1006 1.1103 1.4184 1.415 1.4122 1.0972 1.4134 1.0966 1.4146 1.0956 1.4136 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 11 11 29 6 6 6 11 11 31 1 1 1 9 9 10 4 4 4 34 34 35 4 4 4 37 37 38 1 1 2 14 14 14 16 16 17 3 3 3 15 15 41 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 45 6 12 13 12 13 13 7 9 23 9 23 23 8 10 24 10 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 9 10 33 10 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 16 17 40 17 40 40 15 41 42 41 42 42 18 19 19 20 43 43 21 44 44 22 46 46 22 47 47 21 48 48 115.3262 110.1689 99.5597 114.7086 110.5772 114.5708 110.6838 106.717 102.1812 109.4385 107.6422 112.2307 113.6779 111.1356 102.1615 109.4057 107.597 112.2037 113.6942 111.2289 105.5103 111.6796 109.6648 111.6304 111.8453 106.5839 105.4335 109.6374 111.691 111.9333 111.5623 106.6567 111.8447 111.7617 107.5698 109.9902 109.6708 105.7804 111.964 107.792 111.7371 109.0632 110.0075 106.0455 105.5382 109.6326 107.731 113.6243 111.0916 109.0181 108.5973 111.423 108.5341 109.4239 109.6072 109.2314 110.6354 108.7594 108.728 109.5371 109.5314 109.6297 121.5705 111.0744 127.3267 110.1904 108.7265 107.9254 112.3321 109.2691 108.281 111.2348 105.3746 111.8699 109.9815 109.8454 108.4042 120.6127 120.1099 119.2591 120.2962 120.0781 119.6191 120.4623 119.755 119.7703 120.2256 119.8016 119.9677 120.1036 119.8549 120.0366 119.652 120.1821 120.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 45 45 45 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 2 2 2 14 14 14 17 17 17 40 40 40 14 14 16 16 40 40 15 15 19 19 15 15 18 18 17 17 43 43 17 17 44 44 18 18 46 46 19 19 47 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 10 33 2 15 15 41 42 7 9 23 7 9 23 7 9 23 8 10 24 8 10 24 8 10 24 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 25 26 8 25 26 8 25 26 11 29 30 11 29 30 11 29 30 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 1 10 33 1 10 33 1 10 33 1 9 33 1 9 33 1 9 33 16 17 40 16 17 40 3 41 42 3 41 42 3 41 42 18 19 18 19 18 19 20 43 20 43 21 44 21 44 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 162.4114 -74.8507 43.6581 -3.6905 174.5072 74.8989 -165.9536 -48.36 -47.2474 71.8718 -167.2323 -170.0442 -50.925 69.9709 69.2284 -171.6524 -50.7565 47.4276 -71.6357 167.4018 170.3223 51.259 -69.7035 -68.9675 171.9692 51.0067 -63.0037 57.5897 177.9029 -177.2961 -56.7028 63.6105 59.8269 -179.5797 -59.2665 -54.435 65.9158 -174.7588 54.9159 175.2667 -65.4079 -179.8113 -59.4605 59.8649 29.3259 -92.1402 149.9402 -87.8051 150.7288 32.8092 144.9974 23.5314 -94.3882 -59.8158 64.0049 179.6978 52.888 176.7087 -67.5984 -178.5666 -54.7459 60.947 -29.7098 -150.3695 91.6312 87.3595 -33.3002 -151.2996 -145.3236 94.0167 -23.9827 59.3668 179.3195 -64.5478 -53.2789 66.6738 -177.1934 178.0981 -61.9492 54.1836 0.2494 119.3936 -121.1752 121.7473 -119.1085 0.3227 -118.9276 0.2167 119.6478 162.5336 42.3848 -80.9765 37.7229 -82.4259 154.2129 -78.2127 161.6385 38.2772 -160.0847 -42.2799 82.2069 80.7088 -161.4864 -36.9996 -35.2068 82.598 -152.9152 148.172 -88.3137 28.9294 -33.7591 89.7552 -153.0016 -176.1099 67.5341 -51.7001 62.4996 -53.8564 -173.0907 -57.6887 -174.0447 66.721 -55.5013 126.0643 66.7233 -111.7112 -172.5176 9.048 -178.1968 0.8633 0.2508 179.3109 178.0547 -0.6637 -0.4009 -179.1194 -0.0832 179.0942 -179.1476 0.0298 0.3834 -178.8116 179.1017 -0.0934 0.0618 179.2647 -179.1142 0.0887 -0.2108 -179.4138 178.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303010 0.000000 4.548386 4.400492 0.000000 4.126796 5.447909 8.351039 0.000000 3.777609 5.281043 8.268450 1.543032 0.000000 3.769257 4.445561 7.860526 1.543084 2.363580 0.000000 4.380413 5.290122 8.903311 2.407447 1.537764 2.447552 0.000000 4.375412 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2.934278 2.571844 3.271778 0.000000 2.483624 3.117560 6.829057 2.539885 2.929813 1.541060 3.262852 2.569054 2.593193 0.000000 1.485020 2.724135 6.184445 3.014304 2.558015 2.564874 2.993650 3.001236 1.545257 1.553381 0.000000 4.194633 5.848960 8.727723 1.521200 2.602903 2.601696 3.844179 3.843211 2.981044 2.980478 3.491505 0.000000 5.699520 6.878946 10.471259 1.527510 2.546277 2.548696 2.956689 2.955411 3.891812 3.891708 4.469641 2.446243 0.000000 1.418905 1.250693 3.815812 5.289207 4.987873 4.588299 5.345247 5.109778 3.712322 3.104386 2.453832 5.376893 6.778684 0.000000 2.421721 2.483718 2.491746 6.467478 6.207665 5.907558 6.748745 6.573959 4.813377 4.386408 3.788142 6.272085 7.985471 1.517536 0.000000 3.712587 2.938621 1.457313 7.793231 7.418874 7.090846 7.748840 7.549378 6.030332 5.587181 4.933198 7.743307 9.294287 2.524930 1.561106 0.000000 3.180860 3.281481 3.038102 6.651390 6.741376 6.065379 7.401504 7.011799 5.484980 4.553756 4.435764 6.207637 8.122043 2.483097 1.537696 2.574068 0.000000 3.902319 3.326788 3.792055 6.869429 7.173143 6.022805 7.654367 6.978839 6.108301 4.572405 4.849546 6.525274 8.251330 3.019161 2.568578 3.212889 1.418374 0.000000 3.916859 4.589301 3.597763 7.084527 7.245358 6.757624 8.137373 7.860915 5.984977 5.334796 5.220627 6.353475 8.523606 3.621345 2.559271 3.600153 1.415017 2.444579 0.000000 5.049553 4.647484 4.810991 7.489474 8.027998 6.682255 8.587883 7.800248 7.084596 5.366943 5.905885 6.963587 8.769919 4.353185 3.867028 4.501157 2.454961 1.412154 2.822414 0.000000 5.063807 5.623026 4.659205 7.690881 8.096065 7.354938 9.024379 8.601778 6.981873 6.033101 6.217414 6.806604 9.030204 4.792955 3.862661 4.786034 2.455155 2.824887 1.413387 2.445038 0.000000 5.545492 5.650092 5.182551 7.880973 8.458516 7.321135 9.232272 8.575250 7.480808 6.048664 6.519026 7.098937 9.147480 5.091756 4.377142 5.157824 2.839808 2.450830 2.449557 1.414614 1.413644 0.000000 4.584299 6.219006 9.335313 2.175175 1.103194 3.371784 2.238864 3.413501 2.196772 3.973511 3.520848 2.910660 2.684615 5.874694 6.989736 8.226679 7.538854 8.078837 7.905254 8.904092 8.750380 9.218897 0.000000 4.644719 5.094301 8.931426 2.175458 3.371632 1.103271 3.413500 2.238372 3.976679 2.196212 3.528845 2.906289 2.688786 5.267370 6.512839 7.697897 6.443987 6.200667 7.099332 6.656493 7.504209 7.298508 4.232943 0.000000 5.506799 6.305338 10.141803 2.963055 2.213127 3.257816 1.101945 2.224830 3.481626 4.274019 4.083540 4.399086 2.934237 6.443506 7.839885 8.830803 8.489384 8.733754 9.189412 9.632041 10.050412 10.256877 2.440563 4.007368 0.000000 4.262677 4.882497 8.625805 3.358501 2.187205 3.239440 1.101536 2.227226 2.631110 3.614301 2.936743 4.645721 4.043448 5.055328 6.458621 7.298089 7.315147 7.642401 8.136052 8.710058 9.149406 9.411932 2.804904 4.237703 1.766514 0.000000 4.310165 4.093278 8.392200 3.359870 3.245285 2.185982 2.228200 1.101365 3.629855 2.630694 2.952660 4.646695 4.042162 4.673922 6.182061 6.976299 6.708967 6.587824 7.714979 7.500500 8.510672 8.415740 4.241690 2.801560 2.967497 2.390068 0.000000 5.539812 5.717073 9.942131 2.958106 3.254967 2.212518 2.223965 1.101937 4.279617 3.481002 4.091518 4.393097 2.926520 6.147305 7.611396 8.565715 7.971084 7.827766 8.815432 8.554223 9.469712 9.349925 4.000882 2.441585 2.379972 2.968851 1.767206 0.000000 2.481739 4.637528 7.028667 2.834751 2.204833 3.497692 3.538512 4.166403 1.103448 3.031280 2.184315 2.681398 4.188976 3.898574 4.714659 6.071965 5.228511 5.998094 5.473803 6.868443 6.419072 7.059568 2.532608 4.406100 4.355388 3.705007 4.596268 5.127080 0.000000 2.806957 4.456269 7.168516 3.488881 2.151668 3.866672 2.846071 3.856415 1.104389 3.516452 2.180918 4.006914 4.684163 3.992002 5.028345 6.071746 5.949539 6.691839 6.475541 7.782750 7.600662 8.193257 2.507460 4.949946 3.640815 2.515876 4.082635 4.850278 1.760707 0.000000 2.897432 2.618288 6.620389 3.489212 3.856976 2.152330 3.838932 2.838370 3.508587 1.103718 2.179709 4.010387 4.687911 3.000649 4.324839 5.313533 4.458229 4.194201 5.451552 5.016120 6.109627 5.921602 4.941501 2.516739 4.837041 4.053388 2.504537 3.641149 4.033112 4.287731 0.000000 2.562642 3.497706 6.635975 2.837583 3.498776 2.203449 4.162458 3.536849 3.034419 1.104398 2.192399 2.685008 4.192930 3.205054 4.189349 5.543882 4.028639 4.061803 4.605933 4.667456 5.151572 5.180126 4.409813 2.528972 5.127219 4.585708 3.703848 4.354234 3.077108 4.041459 1.764007 0.000000 2.104410 2.438111 6.254310 3.674051 2.998291 2.988532 2.884494 2.882441 2.200157 2.180720 1.105878 4.436747 4.979746 2.588176 4.050577 4.895759 4.917187 5.233677 5.886654 6.402337 6.949243 7.176132 3.972061 3.959151 3.958982 2.497393 2.497880 3.957806 3.074267 2.412572 2.368838 3.058347 0.000000 4.853992 6.716533 9.362156 2.143783 2.857667 3.533939 4.244996 4.565056 3.337546 3.977415 4.217758 1.101406 2.653183 6.145914 6.957062 8.446647 6.952114 7.409493 6.954091 7.843515 7.418493 7.849677 2.731946 3.882895 4.621136 5.037227 5.448806 5.058095 2.865275 4.200272 5.042755 3.713531 5.147551 0.000000 3.323427 5.134979 7.698080 2.174466 2.855933 2.847302 4.154734 4.151498 2.627081 2.618259 2.948432 1.094521 3.425024 4.509417 5.271744 6.777127 5.188577 5.620667 5.290880 6.112162 5.814104 6.204317 3.302501 3.286551 4.902692 4.754078 4.752707 4.894671 2.105463 3.663312 3.655451 2.096345 4.011628 1.792448 0.000000 4.887857 6.309183 9.204242 2.142914 3.533985 2.859736 4.564631 4.243568 3.981825 3.346640 4.227563 1.101338 2.647335 5.916820 6.768289 8.242465 6.478491 6.605880 6.586056 6.840520 6.825104 6.948609 3.883069 2.730011 5.061544 5.447230 5.038226 4.613094 3.713557 5.043561 4.217694 2.879835 5.149013 1.800041 1.790259 0.000000 6.087541 7.016604 10.855728 2.171405 2.745491 2.751952 2.555604 2.556990 4.214725 4.216436 4.716030 3.419492 1.096148 7.078795 8.398835 9.599034 8.660343 8.735735 9.198919 9.340694 9.778823 9.846111 2.928731 2.940803 2.245132 3.638419 3.639085 2.242119 4.744611 4.856391 4.861309 4.750137 4.991236 3.664935 4.297287 3.661830 0.000000 6.173576 7.611545 10.969529 2.151190 2.813888 3.498168 3.490494 3.871583 4.157209 4.684273 5.041673 2.654168 1.101132 7.377192 8.500076 9.856803 8.665352 8.931299 8.935040 9.445047 9.452234 9.697100 2.503705 3.727026 3.306546 4.509376 4.960845 3.892116 4.282413 4.841221 5.585121 4.889338 5.615402 2.382930 3.671799 2.978647 1.794803 0.000000 6.193372 7.246189 10.826966 2.150717 3.495461 2.811583 3.868085 3.481477 4.685011 4.156298 5.043047 2.657139 1.101042 7.179652 8.338807 9.674012 8.283831 8.270484 8.646520 8.625169 8.990005 8.979313 3.724965 2.502130 3.895418 4.956873 4.499202 3.289804 4.886913 5.582777 4.846573 4.286260 5.608859 2.991533 3.670259 2.379892 1.794666 1.799824 0.000000 2.455546 3.287361 2.727796 6.511010 6.114887 6.209316 6.829513 6.888605 4.624537 4.759463 3.929791 6.203434 8.037115 2.135277 1.106034 2.190882 2.157496 3.454156 2.606454 4.611059 4.017344 4.838751 6.755913 6.904461 7.885624 6.521322 6.619442 7.963067 4.353813 4.721465 4.930254 4.521255 4.304940 6.734671 5.165207 6.809514 8.507375 8.417354 8.470303 0.000000 4.198400 2.838565 2.045843 8.042087 7.798508 7.149297 7.989790 7.586274 6.522625 5.660930 5.247139 8.064259 9.501322 2.833513 2.196021 1.100568 2.777648 2.893263 3.984608 4.137444 4.962903 5.029416 8.694680 7.645359 9.075221 7.574358 6.917301 8.535003 6.659762 6.659741 5.183329 5.645299 5.126797 8.868030 7.147847 8.457091 9.759081 10.163438 9.798381 3.099694 0.000000 3.796165 2.970453 2.135914 7.863131 7.284327 7.186478 7.490421 7.432632 5.894616 5.762476 4.881154 7.976147 9.343408 2.708509 2.201549 1.110346 3.524989 4.180505 4.535471 5.525835 5.799928 6.219115 8.059968 7.902515 8.535873 6.900027 6.807922 8.460466 6.061997 5.749447 5.511334 5.907138 4.648364 8.633851 7.062770 8.581592 9.551783 9.884054 9.829541 2.573518 1.793248 0.000000 3.950430 2.731111 3.976147 6.861135 7.107965 5.817712 7.366192 6.587653 6.113383 4.397749 4.700716 6.755767 8.211520 2.848314 2.776655 3.121522 2.185295 1.097191 3.441554 2.174750 3.921984 3.441758 8.090281 5.999740 8.441203 7.287924 6.050662 7.401043 6.200538 6.651922 3.788110 4.127343 4.871280 7.706837 5.934749 6.855936 8.567176 8.980440 8.254696 3.828735 2.518773 3.940153 0.000000 3.974030 5.021836 3.634919 7.240906 7.237203 7.111053 8.235852 8.166477 5.891673 5.725596 5.360575 6.459452 8.693723 3.899562 2.756738 3.794804 2.178282 3.439320 1.096575 3.918892 2.176982 3.441208 7.779373 7.568626 9.262017 8.182846 8.080325 9.166970 5.266914 6.258032 5.994137 5.043336 6.052445 6.912254 5.369623 6.824139 9.391406 8.988544 8.915890 2.343207 4.434419 4.580834 4.349813 0.000000 4.943490 4.839792 0.990137 9.097617 8.625551 8.649110 9.167212 9.185627 7.121164 7.152680 6.338038 8.837458 10.624169 4.134063 2.804563 2.024636 3.535339 4.522850 3.860089 5.539731 5.013135 5.751567 9.268686 9.305766 10.221746 8.689967 8.723496 10.247474 6.931063 7.030165 7.074001 6.967077 6.436344 9.372072 7.793816 9.398895 11.026821 11.035809 11.050602 2.643196 2.876402 2.355254 4.788616 3.605364 0.000000 5.811092 5.108708 5.595933 7.925833 8.573516 6.976379 9.004827 8.054916 7.755704 5.771661 6.495725 7.488999 9.112541 5.050966 4.742232 5.227452 3.445620 2.175368 3.917911 1.095556 3.438583 2.179369 9.499201 6.809446 10.022108 9.165404 7.705265 8.708652 7.631672 8.495539 5.267771 5.136562 6.913083 8.431271 6.738507 7.250624 9.630237 9.865970 8.873313 5.581728 4.671910 6.215269 2.498913 5.014336 6.405104 0.000000 5.832844 6.625590 5.360754 8.262529 8.687092 8.091103 9.734390 9.394578 7.588568 6.842305 6.993436 7.229239 9.554893 5.714335 4.734765 5.657751 3.445055 3.920185 2.176916 3.439036 1.095391 2.179101 9.242464 8.229349 10.727946 9.897097 9.387412 10.255841 6.901811 8.197230 7.026957 5.902775 7.795276 7.718672 6.253315 7.226377 10.375526 9.879446 9.496603 4.694612 5.929600 6.642681 5.017225 2.503156 5.578960 4.345680 0.000000 6.563466 6.664961 6.156540 8.571771 9.277662 8.033351 10.072008 9.348425 8.388542 6.863920 7.463208 7.709524 9.747751 6.155129 5.472240 6.211444 3.935046 3.443461 3.442660 2.181452 2.180355 1.095293 10.016290 7.890485 11.066777 10.322688 9.231346 10.055533 7.933325 9.153432 6.732261 5.944161 8.150205 8.439452 6.884562 7.429240 10.484662 10.289179 9.475119 5.912728 6.028614 7.285446 4.345401 4.346035 6.727791 2.512515 2.512261 0.000000 0.5081836 0.1459892 0.1295759 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= 266 266 267 267 267 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14809 LenP2D= 46295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -979.960684340571 -979.950931744474 0.009752596096 -980.252208116456 -0.301276371982 -980.276300292344 -0.024092175888 -980.388270578961 -0.111970286617 -980.392077843420 -0.003807264459 -980.392455091153 -0.000377247733 -980.392513768467 -0.000058677314 -980.392517439437 -0.000003670969 -980.392806258326 -0.000288818889 -980.392806928201 -0.000000669875 -980.392806815464 0.000000112737 -980.392807254503 -0.000000439039 -980.392807267730 -0.000000013227 -980.392807270660 -0.000000002930 -980.392807270858 -0.000000000198 -980.392807270843 0.000000000015 -980.392807271 17 9.767581655028e+02 -6.108573117176e+03 2.228965593849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681322. IVT= 245494 IEndB= 245494 NGot= 2818572288 MDV= 2129064039 LenX= 2129064039 LenY= 2128989614 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57163901e+00 -1.53805429e+00 -1.17545477e+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 8 8 8 7 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 -0.005788714 -0.000264639 -0.033605143 -0.007933600 0.000752993 0.035507025 0.026477673 -0.003991031 0.006206499 -0.006256572 -0.011124623 -0.008631465 0.005206683 0.013717581 0.000886862 0.011683697 0.005020755 0.007372622 -0.013806026 0.003265575 0.000027726 -0.005023965 -0.008482305 0.010311363 0.004594132 0.001712585 -0.012483043 -0.003201581 -0.013281562 0.001593889 -0.029232911 0.001383308 0.019940529 -0.000208618 0.004220364 0.005279949 0.006057554 0.006743352 0.002317826 0.040621382 -0.001455060 -0.023260494 -0.002965789 0.006903280 0.002356166 -0.010670514 0.014147582 -0.000898352 -0.013490316 0.036192577 -0.002649716 0.013715018 -0.007927674 0.018730494 -0.006113836 -0.015922422 -0.007184681 0.007462324 -0.001360070 0.008628535 -0.004744461 -0.011946006 -0.006635776 0.004976540 -0.012781901 0.002223881 -0.002182525 0.000625246 -0.004563227 0.001523118 -0.004891022 -0.000033955 -0.004909944 0.002078217 0.000104716 0.001485210 0.003993532 -0.002987052 0.005262949 -0.001094822 0.001008797 -0.001442146 -0.002868092 0.004300403 0.003225824 -0.002471699 -0.005402267 -0.004798961 0.002904367 0.000929772 0.000136531 0.000092329 0.004515152 0.004055892 -0.001636275 -0.006007493 -0.001375724 0.000907325 0.007902387 -0.002170215 -0.000674373 -0.003857914 0.003120663 0.002027133 -0.000227576 0.000534328 -0.004321479 -0.000629643 -0.001915263 0.001562075 0.003554595 -0.002583527 -0.000484021 -0.003346365 0.000253337 -0.004167344 -0.000054092 -0.005215247 0.001520327 -0.003363173 0.004031816 -0.004926530 0.002888586 -0.010341615 0.008481278 0.002029013 0.000273699 0.007597448 -0.000169666 -0.004334035 0.002893784 -0.006900170 -0.000155480 -0.000654559 -0.017143588 0.004607091 -0.000551515 0.004044958 -0.001147316 -0.005788174 -0.003550210 0.002703439 -0.005675813 0.000923318 0.040621382 0.009479232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.422310359646 -980.422317015004 -0.000006655358 -980.422316842067 0.000000172938 -980.422317086740 -0.000000244673 -980.422317094004 -0.000000007265 -980.422317099630 -0.000000005626 -980.422317099826 -0.000000000196 -980.422317099802 0.000000000024 -980.422317100 8 9.754952118720e+02 -6.031425404715e+03 2.191575632829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681322. IVT= 245494 IEndB= 245494 NGot= 2818572288 MDV= 2129064039 LenX= 2129064039 LenY= 2128989614 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.918124 -18.870645 -18.835885 -14.272870 -10.134793 -10.114222 -10.112339 -10.097240 -10.096212 -10.094556 -10.055364 -10.053980 -10.050556 -10.044830 -10.029057 -10.017340 -10.001378 -9.983756 -9.982531 -9.981788 -9.981640 -9.980384 -1.118545 -1.080974 -1.042534 -1.005838 -0.913029 -0.865983 -0.864073 -0.855855 -0.822472 -0.808564 -0.788789 -0.751328 -0.748068 -0.740817 -0.724191 -0.693577 -0.679184 -0.651332 -0.639882 -0.630928 -0.625449 -0.610961 -0.600909 -0.588555 -0.579393 -0.558129 -0.550943 -0.539665 -0.536486 -0.531919 -0.530832 -0.522673 -0.520564 -0.516072 -0.509621 -0.508365 -0.503052 -0.491309 -0.484718 -0.478910 -0.474624 -0.467241 -0.462456 -0.460168 -0.449383 -0.447007 -0.446438 -0.438363 -0.429637 -0.419789 -0.412694 -0.396768 -0.381222 -0.376762 -0.370064 -0.351516 -0.336422 -0.304591 -0.301975 -0.293436 -0.158306 -0.128045 -0.116795 -0.110361 -0.099908 -0.092440 -0.085465 -0.075777 -0.062757 -0.055383 -0.048279 -0.038170 -0.036762 -0.035587 -0.029473 -0.020942 -0.011753 -0.010021 -0.001647 0.005340 0.010569 0.015191 0.019193 0.022142 0.026040 0.027153 0.032729 0.040439 0.041685 0.049763 0.059586 0.061262 0.063019 0.068836 0.072371 0.075893 0.078814 0.085167 0.090546 0.092042 0.096850 0.101768 0.106550 0.117311 0.129697 0.133873 0.140111 0.143048 0.150375 0.154380 0.155964 0.160628 0.161934 0.164750 0.170304 0.176896 0.180587 0.191518 0.192878 0.201645 0.208311 0.208766 0.222696 0.225749 0.234181 0.240264 0.249583 0.253143 0.262259 0.265711 0.272280 0.274987 0.275458 0.285957 0.287169 0.292912 0.296566 0.303307 0.313096 0.317301 0.323873 0.330100 0.332631 0.338850 0.344371 0.347479 0.356569 0.360619 0.379264 0.382814 0.391393 0.395653 0.409155 0.413128 0.422775 0.433435 0.439916 0.460819 0.466158 0.472540 0.496101 0.514649 0.534052 0.551757 0.560620 0.576508 0.591858 0.606262 0.617209 0.633340 0.642498 0.664058 0.674875 0.696089 0.702255 0.717204 0.738405 0.743132 0.757760 0.767221 0.778794 0.783839 0.802060 0.814140 0.825596 0.838723 0.847488 0.852992 0.857743 0.882213 0.883934 0.901422 0.907837 0.912281 0.914392 0.930152 0.931682 0.956987 0.973543 0.977129 0.990791 0.997890 1.005793 1.017940 1.028564 1.034110 1.049456 1.055919 1.062976 1.070605 1.092777 1.102580 1.111880 1.127596 1.136200 1.144448 1.153569 1.231755 1.262337 1.276912 1.319903 1.357269 1.391343 1.418367 1.430616 1.606795 1.640177 1.713643 22.215528 22.286434 22.368320 22.391473 22.415577 22.430784 22.446784 22.451025 22.463775 22.481898 22.490597 22.520593 22.529866 22.543522 22.571353 22.599296 22.611635 22.703074 31.305304 41.414486 41.442698 41.455392 29.115066 29.116400 29.118489 22.049614 15.955998 15.958826 15.958563 15.955549 15.959534 15.955742 15.957015 15.956902 15.955356 15.955243 15.959585 15.954752 15.955372 15.954806 15.954524 15.955694 15.955837 15.956177 2.460310 1.721264 2.789198 2.538817 1.442177 1.450092 1.479435 1.442587 1.527037 1.566830 1.498974 1.604319 1.428997 1.655488 1.617833 1.316613 1.640799 1.391366 1.421226 1.167401 1.423289 1.379532 1.446322 1.239315 1.257608 1.301125 1.223821 1.117705 1.232267 1.135489 1.294927 1.377124 1.395456 1.296584 1.346107 1.198821 1.783960 1.464516 1.466351 1.296976 1.401241 1.407632 1.446705 1.326848 1.227233 1.545410 1.432394 1.266593 1.507468 1.600449 1.773144 1.034189 1.522868 1.419590 2.296790 2.061666 2.328722 1.632047 1.292258 1.771256 2.238812 1.709968 1.400622 1.502466 1.921737 1.621476 1.634102 1.613228 1.381105 1.581456 1.399345 1.088657 1.361098 1.382066 1.163992 1.436709 1.278078 1.299962 1.434390 1.391257 1.518504 1.519156 1.511854 1.262761 1.439185 1.479681 1.279982 1.473582 1.383457 1.552459 1.416017 1.661911 1.404946 1.273671 1.427884 1.672535 1.520931 1.334760 1.441671 1.622940 1.585445 1.646699 1.504580 1.558817 1.422497 1.490755 1.611814 1.528740 1.365759 1.407140 1.788523 1.563410 1.524116 1.694571 1.391966 1.553246 1.552618 1.593707 1.744023 1.362966 1.453797 1.612282 1.621868 1.497902 1.599410 1.412305 1.834855 1.679113 2.222227 2.102261 1.781868 1.983368 1.861311 1.687616 2.016874 2.070880 1.825495 1.946764 1.955359 1.838178 1.861609 1.903561 1.977100 1.898603 1.831862 1.821545 2.046916 1.972323 2.071699 2.203246 2.105576 1.909016 1.920292 2.288352 1.995258 1.755478 2.100576 2.009683 2.016213 1.979412 2.002953 2.176928 2.229539 3.165419 2.234996 2.069759 1.840029 2.396269 2.301860 2.290494 2.545735 2.584144 2.434393 2.438822 2.796932 2.597958 2.695200 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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 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13244 0.85919 0.95134 0.91819 0.97145 1.25498 1.17964 0.17584 0.45686 0.37573 1.13253 0.85913 0.97523 0.86454 1.29614 1.02654 1.05521 0.42565 0.37275 0.21992 1.13236 0.85946 0.95028 0.90281 1.08463 1.29844 1.05188 0.37565 0.48347 0.26097 1.15953 0.83076 0.83207 0.78623 0.98579 0.98778 0.99647 0.16476 0.17367 0.18446 1.17449 0.81394 0.73726 0.59692 0.93053 0.68769 0.92509 0.10340 -0.01650 0.11961 1.17449 0.81390 0.73614 0.60951 0.86794 0.93857 0.73610 0.00039 0.18739 0.02477 1.17426 0.81422 0.72143 0.65198 0.93434 0.91738 0.81777 0.25772 0.17324 0.04743 1.17426 0.81422 0.72122 0.65285 0.91352 0.86052 0.89627 0.21717 0.12069 0.13808 1.17423 0.81413 0.72064 0.67280 0.84610 0.93946 0.90118 0.08134 0.27564 0.14478 1.17423 0.81413 0.72044 0.66624 0.86167 0.88466 0.94177 0.07686 0.12149 0.28273 1.17442 0.81407 0.73904 0.56606 0.72538 0.93575 0.88494 -0.01823 0.11228 0.05857 1.17426 0.81423 0.73698 0.71528 0.93905 0.87671 0.86686 0.17348 0.14456 0.14436 1.17428 0.81418 0.73732 0.70955 0.76179 0.93595 0.97912 0.07124 0.17721 0.20708 1.17470 0.81376 0.80783 0.30370 0.86777 0.71084 0.83728 0.04005 0.15806 0.05335 1.17427 0.81388 0.72080 0.70361 0.84493 0.88555 0.92244 0.08084 0.06909 0.21361 1.17442 0.81422 0.74145 0.63080 0.76492 0.91694 0.89757 0.08679 0.16156 0.15803 1.17441 0.81394 0.75564 0.38382 0.79477 0.85488 0.92731 0.14429 -0.10438 -0.29021 1.17437 0.81403 0.75059 0.55544 0.79001 0.90041 0.92808 0.22135 0.10101 0.15400 1.17440 0.81405 0.75374 0.55467 0.78737 0.89716 0.92606 0.21935 0.12517 0.18032 1.17442 0.81413 0.75595 0.53182 0.77416 0.89075 0.93804 0.19748 0.04737 0.10768 1.17442 0.81414 0.75644 0.52921 0.77704 0.89069 0.93479 0.20768 0.06750 0.07425 1.17443 0.81416 0.75662 0.54088 0.77882 0.91280 0.90847 0.22370 0.15752 -0.02835 0.51486 0.19117 0.51439 0.19273 0.51428 0.20208 0.51078 0.22587 0.51008 0.21914 0.51444 0.20206 0.51087 0.22153 0.50808 0.21707 0.50530 0.19001 0.51026 0.22341 0.51291 0.21453 0.50705 0.22904 0.51048 0.19910 0.50694 0.22675 0.51105 0.20330 0.50721 0.22852 0.50724 0.22651 0.51028 0.23805 0.51429 0.23684 0.51357 0.28149 0.51404 0.23242 0.51619 0.25071 0.48893 0.16928 0.51493 0.24865 0.51487 0.24692 0.51447 0.24370 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 O O O N 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 -0.275657 -0.227635 -0.399949 -0.101517 -0.072433 -0.089186 -0.509783 -0.508799 -0.570289 -0.544221 0.007726 -0.585774 -0.567718 0.232664 -0.429023 -0.346697 0.545536 -0.389294 -0.432288 -0.231781 -0.226159 -0.239047 0.293965 0.292878 0.283643 0.263348 0.270782 0.283491 0.267598 0.274849 0.304694 0.266334 0.272563 0.263908 0.290420 0.266306 0.285648 0.264274 0.266253 0.251674 0.248878 0.204940 0.253540 0.233100 0.341782 0.236418 0.238205 0.241835 1.00000 -6.62223795e+00 -1.38019326e+00 -9.53709052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.8320 -3.5081 -2.4241 17.3638 -61.6423 -106.5934 -115.5196 8.6209 -4.7485 -5.0537 32.9428 -12.0083 -20.9345 8.6209 -4.7485 -5.0537 -367.6508 -4.1601 7.4491 -1.8776 -88.6076 -15.2917 8.7700 -4.7893 -15.7271 -22.9960 -7382.0643 -1781.5371 -859.3773 -58.7680 169.1186 -65.2124 -108.8483 179.6010 -78.0338 -1382.7555 -1297.2939 -432.3763 -51.0614 16.9604 -4.1858 0 -980.4223171 7.122E-9 9.793E-6 24.4921526,-8.9278774,-15.5642752,6.4094147,-3.5303995,-3.7572923 C01 [X(C18H26N1O3)] -6.427234 -1.4044609 -0.8392649 @ -0.000016116 -0.000008379 0.000004341 0.000005219 -0.000002123 0.000016651 0.000035680 -0.000011904 -0.000007559 0.000000171 0.000005453 0.000006796 -0.000002083 -0.000008273 0.000007484 0.000000624 -0.000000644 -0.000019105 0.000000973 0.000007899 0.000001696 -0.000005614 -0.000005351 0.000008154 0.000012840 0.000007837 -0.000001444 -0.000002344 -0.000015557 0.000016632 0.000014213 0.000011929 -0.000013072 0.000003331 -0.000003992 -0.000006356 -0.000002189 0.000000057 0.000001308 0.000023033 0.000003620 -0.000026597 -0.000017276 0.000016704 0.000023810 -0.000057033 0.000000076 0.000015757 0.000002400 0.000000360 -0.000025199 0.000008674 -0.000032545 0.000012337 -0.000006904 0.000006661 0.000013008 -0.000008118 0.000015057 -0.000000222 0.000001829 -0.000007553 0.000005620 0.000000340 -0.000001522 -0.000017028 0.000000623 0.000003486 0.000001852 -0.000001237 -0.000002025 -0.000002378 0.000003018 0.000000915 0.000002665 0.000002331 0.000000973 0.000005455 0.000001973 -0.000000362 -0.000001027 -0.000000251 -0.000000495 -0.000001983 -0.000003325 0.000004457 0.000003066 -0.000000931 0.000002560 0.000005407 -0.000000496 0.000002560 -0.000005439 0.000000288 0.000002868 -0.000001450 -0.000000921 -0.000001236 0.000002444 -0.000001346 0.000002772 -0.000000393 -0.000005342 -0.000000071 -0.000000318 -0.000002347 0.000001615 -0.000003071 0.000001520 0.000000465 0.000001480 -0.000000747 0.000002345 0.000000386 -0.000001542 0.000000725 -0.000002402 0.000003000 0.000003986 -0.000001746 0.000009463 -0.000000762 -0.000003517 0.000012008 -0.000004863 0.000004461 0.000003083 0.000000186 -0.000001861 0.000002002 0.000001311 -0.000001686 -0.000007730 0.000002299 -0.000002571 -0.000000365 -0.000003806 -0.000004258 -0.000002913 0.000002978 -0.000004523 -0.000001466 -0.000000692 -0.000005601 278.1974999999998 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000005861 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 1 1 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30070.inp" -scrdir="/scratch/" chk=000005861-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 000005861 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 16 16 16 14 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 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 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 2 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 (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| 0.000544 0.000104 0.100877 0.025020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.957509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.9322149549 272 632 272 82 82 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 48 48 48 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 0 278.1974999999998 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331462 0.000000 4.835884 4.368334 0.000000 4.180028 5.489627 8.951946 0.000000 3.787413 5.226417 8.600078 1.569895 0.000000 3.829896 4.484418 8.354478 1.570837 2.398165 0.000000 4.433295 5.227402 9.062184 2.431549 1.554902 2.484715 0.000000 4.460683 4.759612 8.914586 2.431293 2.486650 1.554060 1.568791 0.000000 2.412994 4.186459 7.150594 2.541277 1.543091 2.934278 2.571845 3.271778 0.000000 2.483625 3.117560 6.829058 2.539884 2.929812 1.541060 3.262852 2.569054 2.593194 0.000000 1.485021 2.724135 6.184446 3.014304 2.558015 2.564874 2.993650 3.001236 1.545258 1.553381 0.000000 4.194633 5.848960 8.727723 1.521201 2.602904 2.601695 3.844180 3.843211 2.981043 2.980479 3.491505 0.000000 5.699520 6.878946 10.471259 1.527510 2.546277 2.548696 2.956690 2.955411 3.891811 3.891708 4.469640 2.446243 0.000000 1.418905 1.250693 3.815812 5.289207 4.987872 4.588298 5.345247 5.109779 3.712322 3.104386 2.453832 5.376893 6.778684 0.000000 2.421720 2.483718 2.491746 6.467477 6.207664 5.907557 6.748745 6.573959 4.813377 4.386408 3.788142 6.272084 7.985470 1.517536 0.000000 3.712587 2.938622 1.457313 7.793230 7.418874 7.090846 7.748840 7.549379 6.030333 5.587181 4.933198 7.743307 9.294287 2.524931 1.561107 0.000000 3.180859 3.281480 3.038102 6.651390 6.741375 6.065378 7.401504 7.011799 5.484980 4.553756 4.435764 6.207637 8.122042 2.483097 1.537695 2.574068 0.000000 3.902318 3.326788 3.792055 6.869428 7.173143 6.022805 7.654368 6.978839 6.108302 4.572405 4.849546 6.525274 8.251330 3.019162 2.568578 3.212889 1.418374 0.000000 3.916859 4.589301 3.597762 7.084527 7.245358 6.757623 8.137373 7.860915 5.984977 5.334797 5.220627 6.353475 8.523606 3.621345 2.559271 3.600152 1.415016 2.444578 0.000000 5.049553 4.647484 4.810990 7.489474 8.027998 6.682255 8.587884 7.800248 7.084596 5.366943 5.905886 6.963587 8.769920 4.353185 3.867027 4.501157 2.454961 1.412154 2.822413 0.000000 5.063807 5.623027 4.659205 7.690881 8.096065 7.354938 9.024379 8.601779 6.981874 6.033102 6.217414 6.806604 9.030204 4.792956 3.862661 4.786034 2.455156 2.824887 1.413387 2.445037 0.000000 5.545492 5.650093 5.182552 7.880973 8.458517 7.321135 9.232273 8.575251 7.480808 6.048664 6.519027 7.098937 9.147480 5.091757 4.377142 5.157825 2.839808 2.450831 2.449557 1.414614 1.413644 0.000000 4.584300 6.219006 9.335314 2.175176 1.103195 3.371785 2.238864 3.413501 2.196773 3.973511 3.520848 2.910660 2.684615 5.874695 6.989736 8.226680 7.538855 8.078838 7.905255 8.904093 8.750380 9.218898 0.000000 4.644719 5.094300 8.931427 2.175458 3.371632 1.103272 3.413501 2.238372 3.976679 2.196211 3.528845 2.906289 2.688786 5.267369 6.512838 7.697897 6.443986 6.200667 7.099332 6.656493 7.504209 7.298508 4.232944 0.000000 5.506800 6.305339 10.141804 2.963055 2.213127 3.257817 1.101945 2.224830 3.481627 4.274019 4.083540 4.399087 2.934237 6.443506 7.839884 8.830803 8.489383 8.733755 9.189413 9.632041 10.050412 10.256878 2.440563 4.007368 0.000000 4.262678 4.882497 8.625806 3.358501 2.187205 3.239440 1.101536 2.227226 2.631111 3.614301 2.936744 4.645722 4.043448 5.055328 6.458621 7.298090 7.315147 7.642402 8.136053 8.710058 9.149407 9.411933 2.804904 4.237703 1.766513 0.000000 4.310166 4.093278 8.392201 3.359869 3.245284 2.185982 2.228200 1.101364 3.629855 2.630694 2.952659 4.646695 4.042161 4.673922 6.182061 6.976299 6.708967 6.587824 7.714979 7.500500 8.510672 8.415741 4.241690 2.801559 2.967497 2.390067 0.000000 5.539812 5.717072 9.942131 2.958105 3.254967 2.212518 2.223965 1.101937 4.279617 3.481001 4.091518 4.393098 2.926520 6.147304 7.611396 8.565715 7.971084 7.827766 8.815432 8.554223 9.469713 9.349926 4.000882 2.441585 2.379972 2.968850 1.767205 0.000000 2.481739 4.637528 7.028668 2.834751 2.204834 3.497692 3.538513 4.166403 1.103448 3.031280 2.184315 2.681398 4.188976 3.898573 4.714658 6.071966 5.228511 5.998094 5.473803 6.868444 6.419073 7.059568 2.532608 4.406100 4.355388 3.705007 4.596268 5.127080 0.000000 2.806957 4.456268 7.168516 3.488880 2.151667 3.866672 2.846071 3.856415 1.104388 3.516452 2.180918 4.006914 4.684162 3.992001 5.028344 6.071746 5.949539 6.691838 6.475541 7.782750 7.600662 8.193257 2.507460 4.949946 3.640815 2.515876 4.082634 4.850278 1.760706 0.000000 2.897431 2.618287 6.620389 3.489211 3.856975 2.152330 3.838932 2.838370 3.508587 1.103718 2.179709 4.010387 4.687911 3.000648 4.324838 5.313533 4.458229 4.194201 5.451551 5.016120 6.109627 5.921603 4.941502 2.516740 4.837041 4.053388 2.504537 3.641150 4.033112 4.287730 0.000000 2.562642 3.497706 6.635975 2.837583 3.498776 2.203449 4.162458 3.536849 3.034419 1.104398 2.192399 2.685008 4.192930 3.205054 4.189348 5.543882 4.028639 4.061803 4.605933 4.667456 5.151572 5.180126 4.409813 2.528972 5.127220 4.585708 3.703848 4.354234 3.077109 4.041458 1.764007 0.000000 2.104411 2.438111 6.254311 3.674050 2.998290 2.988531 2.884494 2.882441 2.200158 2.180720 1.105878 4.436747 4.979746 2.588176 4.050576 4.895759 4.917187 5.233677 5.886654 6.402337 6.949244 7.176133 3.972061 3.959151 3.958982 2.497393 2.497880 3.957805 3.074267 2.412572 2.368837 3.058346 0.000000 4.853993 6.716533 9.362156 2.143784 2.857668 3.533939 4.244997 4.565056 3.337546 3.977415 4.217758 1.101406 2.653183 6.145914 6.957061 8.446647 6.952114 7.409493 6.954091 7.843515 7.418493 7.849677 2.731947 3.882895 4.621136 5.037228 5.448806 5.058095 2.865275 4.200272 5.042755 3.713531 5.147551 0.000000 3.323427 5.134979 7.698081 2.174466 2.855934 2.847302 4.154735 4.151498 2.627081 2.618260 2.948433 1.094521 3.425024 4.509417 5.271743 6.777127 5.188576 5.620667 5.290880 6.112162 5.814104 6.204317 3.302502 3.286552 4.902692 4.754079 4.752707 4.894671 2.105464 3.663312 3.655451 2.096345 4.011629 1.792448 0.000000 4.887857 6.309182 9.204243 2.142914 3.533985 2.859735 4.564632 4.243567 3.981825 3.346640 4.227563 1.101338 2.647335 5.916820 6.768288 8.242465 6.478491 6.605880 6.586056 6.840520 6.825104 6.948609 3.883069 2.730011 5.061544 5.447230 5.038225 4.613094 3.713557 5.043561 4.217694 2.879835 5.149013 1.800041 1.790259 0.000000 6.087541 7.016603 10.855728 2.171405 2.745491 2.751952 2.555604 2.556989 4.214725 4.216436 4.716030 3.419493 1.096149 7.078794 8.398834 9.599034 8.660343 8.735735 9.198919 9.340694 9.778823 9.846111 2.928731 2.940803 2.245132 3.638418 3.639084 2.242119 4.744611 4.856390 4.861309 4.750137 4.991236 3.664936 4.297287 3.661830 0.000000 6.173576 7.611545 10.969530 2.151191 2.813888 3.498168 3.490494 3.871583 4.157209 4.684273 5.041672 2.654168 1.101132 7.377191 8.500076 9.856803 8.665352 8.931299 8.935041 9.445047 9.452234 9.697101 2.503705 3.727027 3.306546 4.509376 4.960845 3.892116 4.282413 4.841221 5.585121 4.889338 5.615401 2.382931 3.671799 2.978647 1.794803 0.000000 6.193372 7.246189 10.826966 2.150717 3.495461 2.811583 3.868085 3.481476 4.685011 4.156297 5.043047 2.657139 1.101042 7.179651 8.338806 9.674012 8.283831 8.270484 8.646521 8.625169 8.990005 8.979313 3.724965 2.502131 3.895418 4.956873 4.499201 3.289804 4.886913 5.582777 4.846573 4.286260 5.608859 2.991534 3.670259 2.379892 1.794666 1.799825 0.000000 2.455546 3.287362 2.727797 6.511010 6.114886 6.209315 6.829513 6.888605 4.624537 4.759463 3.929791 6.203434 8.037115 2.135277 1.106034 2.190882 2.157495 3.454155 2.606454 4.611059 4.017344 4.838751 6.755913 6.904461 7.885624 6.521322 6.619442 7.963067 4.353813 4.721464 4.930253 4.521255 4.304940 6.734671 5.165207 6.809514 8.507374 8.417354 8.470302 0.000000 4.198400 2.838565 2.045844 8.042086 7.798507 7.149296 7.989789 7.586274 6.522624 5.660930 5.247139 8.064258 9.501321 2.833513 2.196021 1.100568 2.777647 2.893262 3.984607 4.137443 4.962903 5.029416 8.694680 7.645358 9.075221 7.574358 6.917301 8.535002 6.659761 6.659740 5.183328 5.645298 5.126796 8.868029 7.147847 8.457091 9.759080 10.163438 9.798380 3.099694 0.000000 3.796165 2.970454 2.135915 7.863131 7.284326 7.186478 7.490421 7.432633 5.894616 5.762477 4.881155 7.976147 9.343408 2.708510 2.201549 1.110346 3.524989 4.180506 4.535471 5.525835 5.799928 6.219116 8.059969 7.902515 8.535874 6.900028 6.807922 8.460466 6.061997 5.749447 5.511333 5.907138 4.648364 8.633851 7.062770 8.581592 9.551782 9.884054 9.829541 2.573519 1.793249 0.000000 3.950430 2.731111 3.976147 6.861135 7.107965 5.817712 7.366193 6.587654 6.113383 4.397749 4.700716 6.755767 8.211520 2.848314 2.776655 3.121522 2.185294 1.097191 3.441553 2.174750 3.921984 3.441758 8.090282 5.999739 8.441203 7.287924 6.050663 7.401043 6.200538 6.651921 3.788110 4.127343 4.871279 7.706837 5.934749 6.855936 8.567176 8.980440 8.254696 3.828735 2.518772 3.940154 0.000000 3.974030 5.021837 3.634919 7.240906 7.237203 7.111052 8.235852 8.166477 5.891673 5.725596 5.360575 6.459452 8.693723 3.899562 2.756738 3.794804 2.178283 3.439320 1.096575 3.918893 2.176982 3.441208 7.779374 7.568626 9.262017 8.182847 8.080325 9.166970 5.266914 6.258031 5.994136 5.043336 6.052445 6.912253 5.369623 6.824139 9.391406 8.988544 8.915889 2.343207 4.434419 4.580835 4.349813 0.000000 4.943490 4.839792 0.990138 9.097617 8.625551 8.649110 9.167212 9.185627 7.121164 7.152680 6.338038 8.837457 10.624169 4.134063 2.804563 2.024636 3.535339 4.522850 3.860088 5.539731 5.013136 5.751567 9.268686 9.305766 10.221746 8.689967 8.723496 10.247473 6.931062 7.030164 7.074001 6.967077 6.436344 9.372071 7.793816 9.398895 11.026820 11.035809 11.050602 2.643196 2.876402 2.355254 4.788616 3.605365 0.000000 5.811091 5.108707 5.595933 7.925833 8.573516 6.976379 9.004828 8.054916 7.755704 5.771661 6.495725 7.488998 9.112541 5.050966 4.742232 5.227452 3.445620 2.175368 3.917910 1.095556 3.438583 2.179369 9.499201 6.809445 10.022108 9.165404 7.705265 8.708651 7.631672 8.495538 5.267771 5.136562 6.913082 8.431271 6.738506 7.250623 9.630236 9.865970 8.873313 5.581728 4.671910 6.215270 2.498913 5.014336 6.405104 0.000000 5.832843 6.625590 5.360754 8.262528 8.687092 8.091102 9.734390 9.394578 7.588568 6.842305 6.993436 7.229238 9.554893 5.714334 4.734764 5.657751 3.445055 3.920184 2.176916 3.439036 1.095391 2.179100 9.242464 8.229348 10.727946 9.897097 9.387412 10.255840 6.901810 8.197229 7.026957 5.902774 7.795276 7.718672 6.253315 7.226377 10.375525 9.879445 9.496602 4.694612 5.929599 6.642681 5.017225 2.503156 5.578960 4.345680 0.000000 6.563465 6.664961 6.156540 8.571771 9.277662 8.033351 10.072009 9.348425 8.388541 6.863920 7.463209 7.709523 9.747750 6.155129 5.472240 6.211445 3.935047 3.443462 3.442660 2.181453 2.180354 1.095293 10.016290 7.890485 11.066777 10.322689 9.231346 10.055533 7.933325 9.153432 6.732261 5.944161 8.150205 8.439451 6.884562 7.429240 10.484662 10.289179 9.475119 5.912728 6.028614 7.285447 4.345401 4.346035 6.727791 2.512516 2.512260 0.000000 C18H26NO3(1+) 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 0 278.1974999999998 AuxInfo=1/0/N:12,13,22,20,21,18,19,7,8,9,10,16,17,5,6,11,15,14,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,18.3,19.4,21.1/rA:48OO1ON4CCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s3s15;s15;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5081836 0.1459892 0.1295759 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= 17020 NPrTT= 85618 LenC2= 14809 LenP2D= 46295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.016878242400 -979.981110077614 0.035768164786 -980.272887540594 -0.291777462980 -980.286649174062 -0.013761633467 -980.416454468295 -0.129805294233 -980.421472286620 -0.005017818326 -980.421954918260 -0.000482631639 -980.422044631001 -0.000089712741 -980.422051523507 -0.000006892506 -980.422375296650 -0.000323773143 -980.422376601752 -0.000001305103 -980.422376255073 0.000000346679 -980.422377154337 -0.000000899264 -980.422377187814 -0.000000033478 -980.422377194533 -0.000000006719 -980.422377195167 -0.000000000634 -980.422377195195 -0.000000000027 -980.422377195205 -0.000000000010 -980.422377195 18 9.754950608985e+02 -6.031425764225e+03 2.191576111176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 2.76D+02 6.77D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.01D+02 2.90D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.85D-01 5.54D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 8.25D-05 5.87D-04. 74 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 5.91D-09 9.21D-06. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.18D-13 9.10D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.95D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.170 -15.479 199.571 3.169 -0.227 181.047 287.795 -38.741 349.482 6.871 -9.584 372.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5348S 2017-04-14T01:09:35.000+02:00 -18.91811 -18.87062 -18.83587 -14.27287 -10.13477 -10.11422 -10.11234 -10.09724 -10.09620 -10.09455 -10.05537 -10.05400 -10.05055 -10.04483 -10.02905 -10.01734 -10.00138 -9.98376 -9.98253 -9.98179 -9.98164 -9.98039 -1.11853 -1.08097 -1.04252 -1.00583 -0.91304 -0.86598 -0.86407 -0.85586 -0.82247 -0.80856 -0.78879 -0.75133 -0.74807 -0.74081 -0.72419 -0.69357 -0.67918 -0.65133 -0.63988 -0.63093 -0.62545 -0.61096 -0.60091 -0.58855 -0.57940 -0.55813 -0.55094 -0.53966 -0.53648 -0.53191 -0.53083 -0.52267 -0.52056 -0.51607 -0.50962 -0.50836 -0.50304 -0.49131 -0.48471 -0.47891 -0.47462 -0.46724 -0.46245 -0.46017 -0.44938 -0.44700 -0.44644 -0.43837 -0.42963 -0.41978 -0.41269 -0.39678 -0.38122 -0.37676 -0.37005 -0.35151 -0.33641 -0.30458 -0.30197 -0.29343 -0.15829 -0.12804 -0.11680 -0.11036 -0.09991 -0.09244 -0.08547 -0.07577 -0.06274 -0.05538 -0.04828 -0.03817 -0.03676 -0.03558 -0.02946 -0.02094 -0.01175 -0.01001 -0.00164 0.00535 0.01057 0.01519 0.01920 0.02213 0.02605 0.02715 0.03273 0.04044 0.04169 0.04976 0.05959 0.06126 0.06302 0.06884 0.07238 0.07589 0.07882 0.08517 0.09056 0.09203 0.09686 0.10177 0.10656 0.11732 0.12970 0.13389 0.14013 0.14306 0.15038 0.15439 0.15597 0.16063 0.16193 0.16477 0.17032 0.17691 0.18058 0.19153 0.19288 0.20164 0.20833 0.20875 0.22269 0.22575 0.23418 0.24028 0.24959 0.25316 0.26226 0.26571 0.27230 0.27499 0.27546 0.28596 0.28716 0.29292 0.29657 0.30332 0.31310 0.31733 0.32375 0.33012 0.33260 0.33885 0.34434 0.34748 0.35658 0.36062 0.37926 0.38282 0.39141 0.39567 0.40916 0.41314 0.42279 0.43343 0.43993 0.46082 0.46615 0.47255 0.49608 0.51465 0.53406 0.55176 0.56062 0.57659 0.59188 0.60629 0.61722 0.63339 0.64251 0.66408 0.67489 0.69608 0.70225 0.71717 0.73841 0.74313 0.75774 0.76722 0.77880 0.78385 0.80206 0.81414 0.82560 0.83872 0.84749 0.85300 0.85776 0.88223 0.88395 0.90143 0.90784 0.91229 0.91439 0.93015 0.93169 0.95700 0.97359 0.97713 0.99078 0.99789 1.00580 1.01795 1.02856 1.03411 1.04943 1.05590 1.06299 1.07061 1.09277 1.10254 1.11186 1.12759 1.13619 1.14444 1.15357 1.23175 1.26234 1.27692 1.31990 1.35729 1.39134 1.41837 1.43064 1.60682 1.64021 1.71366 22.21553 22.28643 22.36833 22.39148 22.41557 22.43079 22.44678 22.45103 22.46377 22.48190 22.49060 22.52059 22.52987 22.54353 22.57135 22.59930 22.61164 22.70307 31.30531 41.41450 41.44272 41.45541 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 O O O N 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 -0.275696 -0.227729 -0.399982 -0.101501 -0.072408 -0.089326 -0.509619 -0.508866 -0.570825 -0.544278 0.008141 -0.585690 -0.567669 0.232919 -0.429131 -0.346589 0.545148 -0.389089 -0.432154 -0.231724 -0.226212 -0.239070 0.293961 0.292870 0.283607 0.263343 0.270821 0.283551 0.267680 0.274952 0.304666 0.266349 0.272499 0.263907 0.290415 0.266267 0.285630 0.264269 0.266226 0.251700 0.248864 0.204941 0.253479 0.233092 0.341776 0.236394 0.238239 0.241853 1.00000 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 O O O N C C C C C C C C C C C C C C C C C C -0.275696 -0.227729 -0.058206 -0.101501 0.221553 0.203544 0.037331 0.045506 -0.028193 0.026738 0.280640 0.234898 0.248456 0.232919 -0.177431 0.107216 0.545148 -0.135609 -0.199062 0.004670 0.012027 0.002782 1.00000 6.42738472e+00 1.22400611e+00 -1.08548946e+00 2.09169987e+02 -1.54785556e+01 1.99570581e+02 3.16884192e+00 -2.27127141e-01 1.81046993e+02 -0.0009 -0.0006 0.0005 3.7193 7.8478 11.3769 22.5650 35.0654 38.4786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7057 30.7592 38.4725 48.8314 66.4581 81.7571 110.0511 117.3801 152.3055 171.1656 177.3466 195.2407 204.0839 233.9871 257.7087 283.7202 287.9096 298.2765 327.8354 333.0863 382.3350 390.1764 394.0726 404.2583 417.3989 427.2082 460.6909 487.7660 505.5995 513.1293 543.8033 571.1821 614.7872 635.3105 667.8153 680.0843 704.1792 719.5287 746.9048 767.1052 788.2684 807.5195 823.1684 856.1405 860.2564 881.2252 888.1812 896.1026 912.3929 919.9036 931.0273 958.1139 973.9749 980.9853 982.1360 987.6243 993.9574 1002.7861 1003.1123 1018.3971 1029.1658 1032.6525 1040.9047 1044.3079 1077.6594 1086.6322 1090.0949 1094.9730 1127.9045 1156.0167 1158.4722 1162.5982 1168.3740 1176.3177 1190.5913 1192.7645 1193.7712 1202.3554 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