Gaussian 09 GINC-KIMIK2032 CBGUSER 000191125 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10357.inp" -scrdir="/scratch/" chk=000191125.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 000191125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 21 23 23 23 24 24 24 25 25 25 19 23 20 24 22 25 6 8 10 21 39 40 7 9 26 13 27 28 11 29 30 12 15 14 31 32 12 33 34 16 14 17 18 19 35 20 36 21 37 22 38 20 22 41 42 43 44 45 46 47 48 49 1.3918 1.4547 1.3887 1.4547 1.3966 1.4524 1.5035 1.495 1.4991 1.4176 1.0171 1.0114 1.547 1.5177 1.126 1.5017 1.1066 1.1144 1.5367 1.1111 1.1111 1.4084 1.4025 1.5089 1.1169 1.1146 1.5011 1.107 1.1144 1.4024 1.4075 1.402 1.4026 1.3969 1.0903 1.3973 1.0891 1.4043 1.0875 1.3916 1.0887 1.4122 1.4203 1.0931 1.0959 1.0948 1.0934 1.0963 1.0948 1.0929 1.094 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 22 6 6 8 21 21 39 4 4 4 7 7 9 6 6 6 13 13 27 4 4 4 11 11 29 6 6 12 4 4 4 14 14 31 8 8 8 12 12 33 9 9 11 7 7 14 10 10 13 9 9 19 12 12 20 13 13 21 14 14 22 1 1 15 2 2 16 5 5 17 3 3 18 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 25 8 10 10 39 40 40 7 9 26 9 26 26 13 27 28 27 28 28 11 29 30 29 30 30 12 15 15 14 31 32 31 32 32 12 33 34 33 34 34 11 16 16 14 17 17 13 18 18 19 35 35 20 36 36 21 37 37 22 38 38 15 20 20 16 19 19 17 22 22 18 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.5343 114.1992 113.2749 112.0158 110.6404 111.237 113.7776 115.0167 111.3012 105.376 112.5461 111.4298 111.4629 108.8796 107.1508 111.1212 110.286 109.0666 111.2913 108.8296 106.0864 107.351 113.5117 108.7249 110.3439 109.7281 107.1476 121.8994 118.4909 119.5626 112.2745 106.2512 112.9383 109.1149 108.9351 107.1125 111.416 109.8233 109.3322 111.3453 108.4991 106.2662 120.4122 120.2753 119.3047 120.0925 119.3773 120.5235 121.8949 118.4538 119.651 120.2158 121.2096 118.5744 119.9614 121.1394 118.8992 120.4514 119.7919 119.7541 119.5695 121.2346 119.1876 116.9509 122.839 120.0724 116.5667 123.3932 119.8559 121.6546 120.0406 118.1732 119.7525 118.4249 121.6272 109.2976 110.5698 102.2526 111.283 111.3614 111.7148 108.9923 110.8904 102.2106 111.221 111.4125 111.7522 109.9182 110.2422 102.3015 111.2236 111.268 111.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 24 24 20 20 20 25 25 22 22 22 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 39 39 40 40 4 4 4 9 9 9 26 26 26 4 4 7 7 26 26 6 6 27 27 28 28 4 4 4 29 29 29 30 30 30 6 6 15 15 6 6 12 12 4 4 31 31 32 32 8 8 33 33 34 34 9 9 11 11 7 7 17 17 7 7 14 14 10 10 13 13 9 9 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 15 15 5 5 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 23 23 23 20 20 24 24 24 22 22 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 15 20 41 42 43 16 19 44 45 46 18 21 47 48 49 7 9 26 7 9 26 11 29 30 11 29 30 14 31 32 14 31 32 17 22 17 22 13 27 28 13 27 28 13 27 28 12 15 12 15 12 15 14 17 14 17 14 17 12 33 34 12 33 34 12 33 34 11 16 11 16 19 35 19 35 13 18 13 18 13 18 9 16 9 16 9 16 20 36 20 36 10 18 10 18 21 37 21 37 22 38 22 38 1 20 1 20 2 19 2 19 5 22 5 22 3 21 3 21 2 16 2 16 3 18 3 18 -116.5799 67.6888 67.348 -55.4837 -174.5547 -122.8334 62.116 69.4453 -53.3134 -172.5517 -90.2624 94.7329 63.4738 -59.4832 -178.2388 -164.9298 -43.2581 77.1364 70.332 -167.9963 -47.6018 66.8733 -55.3442 -174.4856 -168.7198 69.0627 -50.0786 -46.9062 -166.1153 76.7441 -172.0861 68.7049 -48.4357 -160.5859 23.6599 -30.5199 153.7258 -57.367 178.7301 62.6063 -179.7386 56.3584 -59.7653 62.2706 -61.6323 -177.7561 9.7737 -172.7337 127.9191 -54.5883 -113.0549 64.4377 24.4585 -156.478 147.7873 -33.1492 -95.6555 83.408 -55.6283 -179.4768 64.2916 68.5388 -55.3097 -171.5413 -173.6201 62.5315 -53.7002 -0.9897 -179.9627 -178.4561 2.5709 -179.4661 0.6778 -1.9133 178.2306 11.2394 -168.9655 128.7571 -51.4477 -114.619 65.1761 24.3095 -156.7076 147.2916 -33.7255 -96.1016 82.8814 -1.1075 178.8986 179.9081 -0.0858 -0.6271 179.5801 -179.6798 0.5274 -179.6844 0.9024 -0.625 179.9618 179.7796 0.8386 -0.4205 -179.3615 -176.048 -0.1923 3.8118 179.6676 -176.2462 -1.0104 3.7479 178.9836 -175.2318 0.5989 4.1816 -179.9876 -174.4232 0.417 4.5396 179.3798 -7.836 177.2687 176.5612 1.6659 -9.6952 175.3984 174.4044 -0.5021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15955 LenP2D= 49402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00415 0.00622 0.00654 0.00774 0.00961 0.00968 0.01061 0.01200 0.01320 0.01351 0.01437 0.01546 0.01581 0.01641 0.01774 0.01849 0.01908 0.01940 0.02012 0.02020 0.02054 0.02089 0.02092 0.02094 0.02110 0.02189 0.02350 0.02640 0.02811 0.03579 0.03624 0.04152 0.04480 0.04702 0.05100 0.05494 0.05771 0.06119 0.06356 0.06650 0.08380 0.08817 0.09060 0.09217 0.09936 0.10023 0.10050 0.10069 0.10182 0.10553 0.10609 0.10655 0.10744 0.11607 0.15181 0.15802 0.15931 0.15997 0.15999 0.16000 0.16009 0.16024 0.16053 0.16061 0.16125 0.16135 0.16181 0.16287 0.16505 0.16612 0.17183 0.18112 0.20252 0.21253 0.22686 0.23143 0.23427 0.23832 0.24057 0.24509 0.24830 0.24970 0.25023 0.25140 0.25707 0.26503 0.27077 0.27260 0.27867 0.29972 0.30236 0.30599 0.30931 0.31059 0.31188 0.31758 0.31920 0.32032 0.32142 0.32167 0.32194 0.32483 0.32535 0.32665 0.32926 0.32977 0.34135 0.34228 0.34266 0.34271 0.34319 0.34410 0.34443 0.34477 0.34748 0.34857 0.35005 0.35192 0.35415 0.37776 0.38233 0.39330 0.39790 0.40616 0.41590 0.41872 0.43141 0.43987 0.44189 0.44594 0.45062 0.45263 0.45603 0.45734 0.46350 0.47088 0.47881 0.48041 0.50252 0.52546 RFO step: Lambda=-7.11901703D-08. 1 2 0.00052256 0.00000029 0.00000102 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.68047 2.79933 2.67825 2.79935 2.67644 2.75901 2.81119 2.79087 2.79388 2.63291 1.91971 1.91676 2.93064 2.89342 2.12616 2.87596 2.09093 2.09298 2.90443 2.11890 2.09030 2.68631 2.67786 2.87722 2.09380 2.12718 2.87401 2.09166 2.09289 2.67590 2.67206 2.67909 2.68411 2.65834 2.06998 2.65941 2.07109 2.67261 2.07495 2.65251 2.07114 2.69196 2.70632 2.09177 2.08854 2.08045 2.09153 2.08825 2.08037 2.09368 2.09379 2.07952 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2.68032 2.79922 2.67819 2.79929 2.67616 2.75884 2.81127 2.79095 2.79397 2.63290 1.91967 1.91672 2.93065 2.89343 2.12614 2.87592 2.09094 2.09300 2.90445 2.11885 2.09030 2.68631 2.67783 2.87722 2.09382 2.12712 2.87397 2.09166 2.09291 2.67589 2.67207 2.67902 2.68409 2.65838 2.06997 2.65944 2.07107 2.67268 2.07496 2.65258 2.07113 2.69195 2.70632 2.09177 2.08854 2.08045 2.09152 2.08824 2.08036 2.09371 2.09377 2.07952 1.99261 1.99503 2.04604 1.98751 1.94242 1.96103 2.07449 2.11327 2.09529 1.87317 1.96309 1.91670 1.95507 1.87749 1.87665 1.94811 1.92319 1.87784 1.91528 1.92783 1.86970 1.90666 1.95819 1.88569 1.91811 1.92241 1.87228 2.13235 2.07590 2.07448 1.96478 1.88364 1.93478 1.91712 1.90209 1.85839 1.92722 1.92621 1.89062 1.92188 1.92259 1.87438 2.09574 2.08283 2.10455 2.09831 2.09728 2.08758 2.11447 2.08601 2.08241 2.12312 2.11259 2.04734 2.12177 2.10341 2.05800 2.12593 2.08186 2.07539 2.10689 2.07789 2.09839 2.06812 2.13079 2.08367 2.07040 2.13285 2.07850 2.15492 2.07257 2.05569 2.19221 1.98313 2.10784 1.92096 1.93649 1.84165 1.91594 1.91777 1.92995 1.92072 1.93672 1.84096 1.91577 1.91816 1.93042 1.94189 1.94144 1.84234 1.90901 1.91384 1.91429 -2.04010 1.13878 1.12211 -1.00203 -3.09289 -2.07211 1.12757 1.11738 -1.00654 -3.09767 -0.00688 3.13603 1.06986 -1.06330 -3.13847 -2.84090 -0.68288 1.40631 1.20404 -2.92114 -0.83195 1.14089 -0.99064 -3.05094 -2.91359 1.23807 -0.82223 -0.86468 -2.98330 1.27100 -3.11707 1.04750 -0.98139 3.14119 0.00215 -0.01742 3.12672 -0.91755 -3.05024 1.20014 -3.08047 1.07002 -0.96278 1.14404 -0.98865 -3.02145 0.09351 -3.08088 2.20523 -0.96916 -2.01878 1.09002 0.36246 -2.78619 2.49968 -0.64896 -1.72596 1.40858 -0.95523 -3.08420 1.15150 1.20022 -0.92875 -2.97623 -3.02382 1.13040 -0.91709 0.02880 -3.12551 -3.08002 0.04885 -3.14069 -0.01740 -0.03079 3.09250 0.26651 -2.90098 2.36595 -0.80154 -1.88748 1.22821 0.40006 -2.72866 2.53158 -0.59714 -1.68747 1.46700 -0.01348 3.12496 3.11533 -0.02941 -0.03032 3.13712 3.11829 0.00254 -3.13083 0.01158 0.00375 -3.13703 -3.12288 0.02431 -0.00670 3.14049 -3.12867 -0.02334 0.03057 3.13590 -3.12606 -0.04071 0.01860 3.10395 3.13837 -0.00575 -0.00403 3.13503 -3.13553 0.00465 0.00040 3.14059 -0.03733 -3.12058 -3.14131 0.05863 -0.00212 3.14072 -3.14131 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.002505 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260712e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 21 23 23 23 24 24 24 25 25 25 19 23 20 24 22 25 6 8 10 21 39 40 7 9 26 13 27 28 11 29 30 12 15 14 31 32 12 33 34 16 14 17 18 19 35 20 36 21 37 22 38 20 22 41 42 43 44 45 46 47 48 49 1.4184 1.4813 1.4173 1.4813 1.4163 1.46 1.4876 1.4769 1.4785 1.3933 1.0159 1.0143 1.5508 1.5311 1.1251 1.5219 1.1065 1.1076 1.537 1.1213 1.1061 1.4215 1.4171 1.5226 1.108 1.1257 1.5209 1.1069 1.1075 1.416 1.414 1.4177 1.4204 1.4067 1.0954 1.4073 1.096 1.4143 1.098 1.4036 1.096 1.4245 1.4321 1.1069 1.1052 1.1009 1.1068 1.1051 1.1009 1.1079 1.108 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 22 6 6 8 21 21 39 4 4 4 7 7 9 6 6 6 13 13 27 4 4 4 11 11 29 6 6 12 4 4 4 14 14 31 8 8 8 12 12 33 9 9 11 7 7 14 10 10 13 9 9 19 12 12 20 13 13 21 14 14 22 1 1 15 2 2 16 5 5 17 3 3 18 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 25 8 10 10 39 40 40 7 9 26 9 26 26 13 27 28 27 28 28 11 29 30 29 30 30 12 15 15 14 31 32 31 32 32 12 33 34 33 34 34 11 16 16 14 17 17 13 18 18 19 35 35 20 36 36 21 37 37 22 38 38 15 20 20 16 19 19 17 22 22 18 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.1635 114.2965 117.2049 113.8803 111.2997 112.358 118.8578 121.0897 120.0475 107.3293 112.4746 109.8184 112.015 107.5726 107.5241 111.618 110.1903 107.5923 109.7314 110.4592 107.1306 109.25 112.1933 108.0425 109.8978 110.1458 107.2714 122.1755 118.9404 118.8583 112.577 107.9274 110.8539 109.8427 108.9791 106.4746 110.4217 110.3609 108.3283 110.1115 110.1563 107.3973 120.0794 119.3358 120.5807 120.2258 120.1618 119.6112 121.1497 119.5201 119.3138 121.6468 121.0425 117.3027 121.5704 120.5148 117.9145 121.8033 119.2782 118.9185 120.7126 119.0583 120.2283 118.4917 122.0882 119.3857 118.6275 122.2031 119.0879 123.473 118.7435 117.7833 125.6015 113.6243 120.7742 110.0614 110.9539 105.5175 109.7745 109.8801 110.5801 110.0482 110.9634 105.4798 109.7677 109.9028 110.605 111.2591 111.2358 105.551 109.3835 109.6603 109.6805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 24 24 20 20 20 25 25 22 22 22 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 39 39 40 40 4 4 4 9 9 9 26 26 26 4 4 7 7 26 26 6 6 27 27 28 28 4 4 4 29 29 29 30 30 30 6 6 15 15 6 6 12 12 4 4 31 31 32 32 8 8 33 33 34 34 9 9 11 11 7 7 17 17 7 7 14 14 10 10 13 13 9 9 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 15 15 5 5 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 19 19 23 23 23 20 20 24 24 24 22 22 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 15 20 41 42 43 16 19 44 45 46 18 21 47 48 49 7 9 26 7 9 26 11 29 30 11 29 30 14 31 32 14 31 32 17 22 17 22 13 27 28 13 27 28 13 27 28 12 15 12 15 12 15 14 17 14 17 14 17 12 33 34 12 33 34 12 33 34 11 16 11 16 19 35 19 35 13 18 13 18 13 18 9 16 9 16 9 16 20 36 20 36 10 18 10 18 21 37 21 37 22 38 22 38 1 20 1 20 2 19 2 19 5 22 5 22 3 21 3 21 2 16 2 16 3 18 3 -116.8883 65.2578 64.2722 -57.4311 -177.2311 -118.7319 64.5808 64.0316 -57.6606 -177.4729 -0.3328 179.7256 61.2543 -60.9713 -179.8643 -162.7731 -39.129 80.571 68.9753 -167.3806 -47.6805 65.3638 -56.764 -174.8064 -166.9277 70.9445 -47.0978 -49.528 -170.9197 72.836 -178.592 60.0162 -56.228 179.9349 0.0643 -0.8736 179.2558 -52.5643 -174.7498 68.7737 -176.4893 61.3252 -55.1513 65.5584 -56.627 -173.1035 5.3595 -176.5126 126.3548 -55.5174 -115.6641 62.4637 20.7615 -159.6358 143.2104 -37.1868 -98.8979 80.7048 -54.7127 -176.6869 65.9965 68.7851 -53.1892 -170.5057 -173.2385 64.7872 -52.5293 1.6586 -179.0691 -176.4707 2.8016 -179.9506 -1.003 -1.7599 177.1877 15.2558 -166.2273 135.5503 -45.9328 -108.1587 70.3582 22.9031 -156.36 145.0243 -34.2388 -96.7079 84.029 -0.7767 179.0414 178.4918 -1.6901 -1.7282 179.752 178.6669 0.147 -179.3862 0.6512 0.219 -179.7436 -178.9372 1.3708 -0.3929 179.9151 -179.2597 -1.3465 1.7549 179.6682 -179.1258 -2.3333 1.0516 177.844 179.7965 -0.3317 -0.2408 179.6309 -179.6601 0.2776 0.0283 179.966 -2.1257 -178.7983 -179.9609 3.3665 -0.0944 179.9609 -179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935547 0.000000 10.644786 12.059448 0.000000 6.154409 6.451712 6.154551 0.000000 9.366940 11.278213 2.802428 6.501789 0.000000 4.884227 5.713724 6.421581 1.503487 6.190175 0.000000 5.155519 6.456165 5.680122 2.426316 4.970038 1.546973 0.000000 6.409209 6.103693 7.377236 1.495020 7.946579 2.486111 3.776184 0.000000 3.671607 4.196417 7.905191 2.512678 7.449250 1.517658 2.532688 2.838382 0.000000 7.350705 7.886560 4.911724 1.499144 5.751985 2.469198 2.957769 2.471072 3.822550 0.000000 5.691448 4.873598 8.576874 2.442738 8.823253 2.970385 4.171870 1.536739 2.525360 3.788917 0.000000 4.190433 3.663603 8.828002 2.853403 8.623027 2.558535 3.689956 2.509855 1.408449 4.312735 1.501078 0.000000 6.565505 7.922619 4.179233 2.838567 3.741174 2.514407 1.501653 4.307820 3.860245 2.549914 5.096994 4.930797 0.000000 7.487867 8.507137 3.689695 2.497789 4.243907 2.830257 2.521030 3.817264 4.324937 1.508874 4.939170 5.153575 1.407521 0.000000 2.377188 3.725289 8.545175 3.805058 7.663816 2.510188 3.018776 4.215435 1.402515 4.974086 3.808234 2.428986 4.431124 5.194432 0.000000 3.723067 2.369900 10.177782 4.252045 9.800901 3.841799 4.831558 3.782992 2.437633 5.714929 2.506120 1.402394 6.184802 6.522232 2.807982 0.000000 7.182204 8.877435 3.690410 4.235309 2.463948 3.788576 2.507230 5.709385 5.004666 3.834307 6.446933 6.168602 1.402018 2.439525 5.304838 7.338770 0.000000 8.805919 9.906314 2.411655 3.786946 3.739902 4.212632 3.806412 4.969126 5.718247 2.502171 6.204647 6.529157 2.429388 1.402648 6.547066 7.908402 2.813550 0.000000 1.391828 2.466004 9.928978 4.936561 8.965446 3.802964 4.337206 5.071964 2.427028 6.223420 4.301785 2.800779 5.790274 6.549515 1.396934 2.431306 6.626091 7.918051 0.000000 2.462331 1.388657 10.674190 5.117631 9.954297 4.327699 5.093117 4.901353 2.810409 6.537342 3.792753 2.424133 6.547166 7.121805 2.433647 1.397297 7.536042 8.520288 1.412161 0.000000 8.549319 10.231390 2.419917 5.115291 1.417616 4.917337 3.804003 6.548704 6.255846 4.337219 7.472219 7.365791 2.435823 2.828611 6.639714 8.602133 1.404268 2.454928 7.985628 8.875220 0.000000 9.262109 10.671759 1.396596 4.904632 2.458182 5.060483 4.287356 6.207627 6.530146 3.784539 7.338842 7.492824 2.785752 2.414652 7.153008 8.825707 2.423310 1.391625 8.534591 9.287761 1.420268 0.000000 1.454720 3.118972 11.651871 7.099193 10.439295 5.838133 6.312824 7.160033 4.621195 8.254721 6.464784 5.001234 7.661965 8.489245 3.406744 4.372371 8.306289 9.784928 2.381245 3.079666 9.628567 10.284580 0.000000 3.041006 1.454668 12.640952 7.314070 11.599751 6.508828 6.963290 7.162116 5.026076 8.759336 5.895745 4.658629 8.464002 9.214590 4.363889 3.454273 9.268097 10.609746 3.052364 2.387571 10.659955 11.248881 3.387145 0.000000 11.179044 12.721685 1.452354 6.919169 3.390896 7.069495 6.469162 8.048783 8.563948 5.605089 9.344651 9.546719 4.997088 4.478177 9.127530 10.894885 4.506490 3.214936 10.523300 11.338352 3.258722 2.379662 12.059170 13.374891 0.000000 5.068850 6.122321 6.340712 2.182955 6.176028 1.125966 2.188191 2.915448 2.139839 2.655860 3.647169 3.213033 2.778993 2.957194 2.806500 4.408614 3.942131 4.192012 4.111476 4.771262 4.945399 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5.314453 2.153558 6.214490 2.832174 3.600306 2.707951 4.134262 1.125654 4.181370 4.663117 3.203924 2.167962 5.216476 6.040851 4.418713 2.911457 6.474287 6.837863 4.853562 4.209228 8.322998 9.174250 5.394674 2.548105 4.375389 4.312396 2.635076 2.868440 1.789453 0.000000 6.235379 4.993219 9.608486 3.422419 9.892943 3.978340 5.272301 2.184304 3.394300 4.618849 1.106860 2.166982 6.165466 5.900793 4.551190 2.710279 7.547568 7.119973 4.838825 4.084526 8.547845 8.334322 6.788173 6.119637 9.812433 4.515112 5.965854 5.185074 2.486833 2.557561 4.728005 4.856462 0.000000 6.277704 5.371625 8.640489 2.735647 8.774230 3.454640 4.338926 2.158556 3.119435 4.012267 1.107509 2.168042 5.182866 5.041664 4.383727 3.030343 6.480434 6.260582 4.880158 4.320028 7.479858 7.360012 7.175108 6.161799 8.959566 4.343292 5.170510 3.961042 3.089016 2.447643 4.040669 4.646650 1.784592 0.000000 2.600440 4.626898 8.284511 4.206542 7.227683 2.752340 2.897760 4.852911 2.192903 5.128686 4.736813 3.447207 4.226297 5.138284 1.095385 3.894601 4.937520 6.432567 2.142983 3.421543 6.280488 6.915052 3.645702 5.119346 9.180055 2.787435 2.260920 3.322825 4.848979 5.923120 6.126513 5.308325 5.509780 5.259996 0.000000 4.633014 2.614060 11.074717 4.921383 10.775457 4.767385 5.791883 4.201835 3.448244 6.359490 2.770626 2.186850 7.097167 7.316161 3.895637 1.095973 8.315343 8.689453 3.424089 2.150762 9.553740 9.698043 5.117223 3.686338 11.546876 5.374418 6.126782 5.518301 4.429464 4.900005 6.726297 6.680161 2.548277 3.111395 4.990052 0.000000 6.984005 8.803002 4.552034 4.882604 2.721143 4.207384 2.742870 6.337642 5.208720 4.732485 6.893696 6.423833 2.176727 3.438553 5.302692 7.460299 1.098018 3.907914 6.531590 7.517194 2.169724 3.433836 8.213324 8.989822 5.854017 4.417029 2.526452 3.056492 6.766519 6.905517 5.477566 5.300953 7.978663 6.881555 4.687657 8.419757 0.000000 9.719875 10.592367 2.787444 4.152577 4.602155 4.866739 4.718927 5.096610 6.361982 2.727818 6.446251 7.007062 3.434568 2.175054 7.348953 8.420728 3.905894 1.096000 8.706101 9.187699 3.459416 2.172660 10.663267 11.338272 2.592938 4.812413 5.497326 5.237332 5.388121 4.894440 2.594010 2.899894 7.240652 6.503788 7.226715 9.063659 5.003888 0.000000 10.614190 12.363277 2.264599 7.194747 1.015866 7.067968 5.905684 8.599835 8.412739 6.301552 9.565138 9.513708 4.556925 4.806818 8.770042 10.742979 3.373036 3.996708 10.095164 11.014739 2.083131 2.598166 11.748108 12.653564 3.648487 7.053650 6.015627 6.279020 8.981329 8.791418 6.648190 6.681505 10.597775 9.490899 8.169548 11.623162 3.728182 4.700540 0.000000 9.408472 11.335944 3.683268 6.953269 1.014304 6.526296 5.159236 8.421439 7.679593 6.386147 9.170142 8.868320 4.123040 4.876098 7.808736 9.965441 2.715009 4.560068 9.043846 10.053794 2.104646 3.361873 10.592083 11.478737 5.141797 6.591372 5.023758 5.450268 8.831701 8.801332 6.923657 6.858260 10.248401 9.095543 7.124622 10.902064 2.537290 5.508808 1.758599 0.000000 2.131803 3.790539 11.534127 6.916173 10.566117 5.679083 6.321509 6.916339 4.594944 7.944224 6.457107 5.064107 7.616848 8.312423 3.455648 4.603092 8.370868 9.598812 2.747628 3.522299 9.654916 10.200098 1.106919 4.465127 12.314727 5.444271 5.753017 6.685081 6.521199 8.001263 8.886325 7.822389 6.698177 7.229918 3.504592 5.376771 8.101997 10.243077 11.482122 10.426122 0.000000 2.141686 2.434924 12.576316 7.432212 11.589559 6.352152 7.017735 7.259597 4.981255 8.667535 6.430374 5.029918 8.454758 9.154462 3.957326 4.105917 9.283891 10.523595 2.709226 2.836379 10.640130 11.191377 1.105205 2.983336 13.351688 6.398512 6.577996 7.118057 7.019854 8.298353 9.494778 8.697291 6.528525 7.068722 4.372765 4.626173 8.988363 11.157144 12.539976 11.428355 1.809566 0.000000 2.068580 3.921936 12.510923 8.091174 11.218445 6.798148 7.148119 8.213615 5.632101 9.196115 7.568947 6.079559 8.516898 9.408339 4.323349 5.406017 9.101904 10.707584 3.331024 4.064978 10.441053 11.171081 1.100928 3.982581 13.425302 6.742159 6.455739 7.323942 7.987444 9.303749 10.133839 9.225191 7.863299 8.169266 4.297400 6.115046 8.637789 11.455644 12.183747 10.928178 1.807240 1.813543 0.000000 3.773077 2.131546 12.509378 7.173224 11.457930 6.504779 6.828853 7.065686 5.083267 8.620425 5.740556 4.615611 8.318790 9.068175 4.609922 3.481723 9.134823 10.461014 3.513728 2.747030 10.519217 11.109842 4.459796 1.106790 13.318425 7.189509 6.722575 6.299218 7.422325 7.887121 9.159227 9.121601 5.941272 5.731793 5.382525 3.565614 8.805109 11.123370 12.425780 11.267436 5.357485 4.013704 4.938927 0.000000 2.422919 2.141699 12.451690 7.443642 11.200393 6.459860 6.715946 7.487788 5.049285 8.808025 6.385540 4.995745 8.231121 9.117594 4.117087 3.975257 8.929528 10.506115 2.836291 2.712607 10.343220 11.051972 2.973692 1.105057 13.351949 6.926430 6.335789 6.402196 7.659141 8.454487 9.526821 9.177699 6.676720 6.607276 4.631723 4.412049 8.484653 11.247052 12.195960 10.928332 4.006859 2.732207 3.233218 1.809263 0.000000 3.919189 2.068056 13.833332 8.372941 12.768272 7.597267 8.076201 8.124750 6.092483 9.809300 6.832729 5.639327 9.594981 10.329632 5.412557 4.333411 10.426604 11.743332 4.065252 3.330791 11.829264 12.420820 3.990858 1.100884 14.631490 8.088571 7.848216 7.716920 8.268289 8.998437 10.416529 10.152527 6.849120 7.035165 6.115386 4.328924 10.075919 12.386806 13.747435 12.558761 4.953020 3.251409 4.302250 1.807349 1.813657 0.000000 11.827610 12.769443 2.128887 6.359369 4.660339 7.076452 6.633564 7.318753 8.563565 5.017445 8.587947 9.203647 5.195172 4.243615 9.503440 10.605376 5.120967 2.888348 10.866131 11.370608 4.098398 2.774535 12.856324 13.403504 1.107930 7.098976 7.343356 6.985710 7.705881 6.975754 4.671617 5.275236 9.388355 8.468435 9.310010 11.219749 6.126142 2.383105 4.278749 5.656899 12.478544 13.392467 13.592110 13.096704 13.279351 14.473254 0.000000 11.567899 12.742192 2.128641 6.447942 4.654813 6.950200 6.634541 7.382647 8.478050 5.011185 8.779851 9.258308 5.193267 4.245034 9.300194 10.662997 5.115914 2.888347 10.695867 11.326766 4.093988 2.772177 12.457028 13.471114 1.107986 6.686246 7.187352 7.247257 7.518081 7.181933 4.942005 4.910059 9.548517 8.885240 8.987629 11.359563 6.118640 2.387226 4.273803 5.654500 11.946171 13.058535 13.163540 13.310558 13.280708 14.528510 1.808308 0.000000 12.739738 13.986847 2.050379 7.730554 4.529191 8.218125 7.640774 8.774316 9.738982 6.368406 10.076597 10.541832 6.127644 5.394161 10.518115 11.936452 5.717147 3.979207 11.914060 12.574039 4.433682 3.339696 13.736322 14.587922 1.100437 8.087595 8.157955 8.103206 9.050254 8.541721 6.219843 6.475709 10.907667 10.034530 10.160325 12.637264 6.602370 3.687086 3.830273 5.501443 13.303218 14.375096 14.387282 14.344262 14.356605 15.669414 1.805230 1.805500 0.000000 0.5267384 0.0882868 0.0789256 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= 283 283 284 284 284 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15857 LenP2D= 49024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.98D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1109.84045023793 -1109.95267483503 -0.112224597101 -1110.13934493886 -0.186670103834 -1110.16707957435 -0.027734635487 -1110.19208252364 -0.025002949288 -1110.19339307567 -0.001310552029 -1110.19343718151 -0.000044105841 -1110.19345332250 -0.000016140989 -1110.19355830410 -0.000104981603 -1110.19357012116 -0.000011817058 -1110.19356686096 0.000003260202 -1110.19357101534 -0.000004154384 -1110.19357105625 -0.000000040907 -1110.19357105697 -0.000000000717 -1110.19357105704 -0.000000000075 -1110.19357105711 -0.000000000070 -1110.19357106 16 1.105682713240e+03 -6.885989709892e+03 2.521675404261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 8.65025885e-02 3.88983993e-01 3.95597863e-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 8 8 8 7 7 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 -0.000161388 0.008335893 -0.007040788 -0.007819012 -0.002043364 0.007753373 0.008677329 -0.000211406 -0.010851412 0.001670863 -0.002873462 0.018107097 0.000970720 -0.011645417 -0.005045290 0.005226997 -0.004285474 -0.007405962 -0.008346945 0.002022049 -0.003876000 0.002917261 -0.000036923 -0.013981395 0.007244450 -0.003026865 0.002893445 -0.008867943 -0.007050139 -0.012525017 0.003848943 -0.011906571 -0.004674172 -0.000148640 -0.006121542 -0.001145516 -0.003235288 0.002199240 -0.000884469 -0.003231536 -0.005762835 0.002793304 -0.000183848 -0.002054898 -0.001817638 0.003667099 0.003023424 0.002158736 0.003164546 -0.001184533 0.001415416 -0.002006140 0.003128461 -0.000912960 0.009369126 -0.000763017 -0.004447726 0.003211890 -0.008869894 0.003422726 0.005728902 0.009687218 0.003285625 -0.005202267 0.001003712 -0.006110571 -0.003777579 0.009522801 -0.003658737 -0.010288371 0.000420357 0.003118111 0.010280064 -0.001938474 -0.005675547 0.002548853 -0.001226519 -0.002336589 0.002691993 0.000105832 0.000895271 -0.002992990 -0.001705139 0.005027794 0.000310896 0.002448771 0.004415368 0.000397057 0.003524467 0.000116617 -0.001255587 0.003071598 0.004303953 -0.003033471 -0.001049139 0.003929817 -0.001390999 0.001207956 0.000853687 0.002654203 -0.001107827 0.004192126 -0.000137083 0.003055884 0.000694239 -0.002811426 -0.002555196 -0.000192980 -0.002960073 0.005774650 -0.001430608 0.002566223 -0.004358948 0.000469960 0.007873429 -0.002917670 0.003199934 -0.006392730 0.010253204 -0.002848006 0.001157425 -0.000317406 0.009174987 -0.005550480 -0.002552169 0.003109017 -0.006040776 0.003536327 0.006883716 0.000034476 0.000020728 -0.009193663 0.000312109 0.005342436 -0.002580331 -0.005573953 0.004900356 -0.006310873 -0.001044919 -0.003699396 0.008853708 -0.000144144 0.007215166 0.005855768 0.006072734 0.001463691 0.008022453 0.018107097 0.005255414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.21392126869 -1110.21393096728 -0.000009698591 -1110.21393097454 -0.000000007263 -1110.21393102078 -0.000000046236 -1110.21393104471 -0.000000023933 -1110.21393104651 -0.000000001794 -1110.21393104661 -0.000000000103 -1110.21393104659 0.000000000017 -1110.21393105 8 1.104750150795e+03 -6.843910760432e+03 2.501342927394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786844 -18.774006 -18.773809 -13.991226 -13.982069 -9.950839 -9.950425 -9.948102 -9.945273 -9.935468 -9.934466 -9.934125 -9.925972 -9.915247 -9.914553 -9.906552 -9.905841 -9.896585 -9.895923 -9.892830 -9.892341 -9.891061 -9.890539 -9.885967 -9.882788 -0.959969 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3.827806 5.409942 5.372272 5.387462 57.408109 57.407155 57.390304 57.391787 57.403504 57.401818 57.416389 57.405615 57.406338 57.406716 57.403259 57.408802 57.395478 57.399981 57.392830 57.397313 57.393969 57.396327 57.386907 57.387380 80.071052 80.071915 105.842608 105.841063 105.840130 1.104750150795D+03 PT13309.100S 2017-10-23T02:23:53.000+02:00 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 O O O N N 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 -0.291357 -0.288185 -0.306156 -0.138988 -0.639356 -0.158736 -0.619309 -0.392900 0.343159 -0.507041 -0.563315 0.317134 0.376570 0.305919 -0.533979 -0.570698 -0.604611 -0.545410 0.151570 0.192372 0.233951 0.186073 -0.539019 -0.540912 -0.530805 0.209419 0.216011 0.250544 0.200687 0.213491 0.232580 0.195814 0.210750 0.234634 0.257728 0.265671 0.240726 0.252246 0.305020 0.284667 0.223759 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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 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0.220532 0.252957 0.226843 0.221380 0.253766 0.226540 0.221082 0.220412 0.237586 0.00000 6.26748037e-01 -4.94605536e-02 3.19937122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5930 -0.1257 0.8132 1.7930 -120.9656 -133.4757 -145.7624 -6.5989 4.9562 -4.4216 12.4356 -0.0745 -12.3612 -6.5989 4.9562 -4.4216 115.9195 -14.6872 -21.9850 33.3684 26.2514 -8.6717 -27.6683 0.6891 -15.8774 -42.7097 -12246.7824 -2125.0772 -592.1604 -519.8003 250.6231 166.8052 59.4806 -56.2553 117.9495 -2447.5010 -2371.4226 -464.6380 -47.3157 -148.3250 -33.7197 0 -1110.213931 6.544E-9 2.086E-5 9.2455979,-0.0553728,-9.190225,-4.9060985,3.6848286,-3.2873846 C01 [X(C20H24N2O3)] 0.626748 -0.0494606 0.3199371 @ 0.000007609 -0.000055613 0.000022122 0.000020892 0.000014641 0.000002799 -0.000086273 -0.000086160 0.000013375 0.000003854 -0.000021627 -0.000043526 0.000008063 0.000011745 0.000039240 -0.000011329 0.000005121 0.000021994 0.000023417 -0.000009683 0.000014321 -0.000005929 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AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000191125 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11476.inp" -scrdir="/scratch/" chk=000191125-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 000191125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000059 0.056144 0.019868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046673e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.6037621464 298 696 298 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933671 0.000000 10.847467 12.227115 0.000000 6.226282 6.532431 6.260083 0.000000 9.637640 11.420190 2.670789 6.518957 0.000000 4.964364 5.796996 6.531988 1.487616 6.266154 0.000000 5.266550 6.520988 5.762805 2.447945 5.021041 1.550828 0.000000 6.454776 6.188778 7.490828 1.476866 7.961547 2.484543 3.784685 0.000000 3.742749 4.266180 8.025647 2.509744 7.548964 1.531134 2.555312 2.827431 0.000000 7.405026 7.953122 5.051034 1.478456 5.776298 2.448809 2.967998 2.455225 3.809829 0.000000 5.779493 4.978150 8.677856 2.457659 8.838013 2.999445 4.203853 1.536957 2.549691 3.784471 0.000000 4.259625 3.741691 8.944056 2.864462 8.685151 2.585194 3.714772 2.511273 1.421534 4.311259 1.520862 0.000000 6.713351 8.012759 4.241760 2.846380 3.766579 2.541712 1.521894 4.311787 3.903544 2.558286 5.113648 4.962496 0.000000 7.613545 8.601437 3.788586 2.496491 4.254425 2.854038 2.546008 3.817172 4.358590 1.522557 4.944399 5.179186 1.413993 0.000000 2.427876 3.757382 8.695886 3.819644 7.841739 2.540134 3.068536 4.214115 1.417062 4.979208 3.841432 2.444034 4.516439 5.263290 0.000000 3.755525 2.429064 10.298921 4.278807 9.872179 3.871853 4.856527 3.806929 2.449137 5.726888 2.551360 1.416027 6.222444 6.558041 2.799883 0.000000 7.388599 8.994685 3.683283 4.258688 2.472860 3.842644 2.548376 5.727867 5.081515 3.853627 6.478784 6.225129 1.417713 2.447512 5.437750 7.401460 0.000000 8.959479 10.021397 2.508142 3.801726 3.721216 4.259289 3.845634 4.986449 5.773750 2.542983 6.217353 6.571158 2.446100 1.420367 6.642623 7.961180 2.809911 0.000000 1.418442 2.487931 10.085324 4.974336 9.145338 3.850454 4.395186 5.095744 2.465521 6.246118 4.361930 2.841888 5.880498 6.627726 1.406734 2.441101 6.761163 8.021351 0.000000 2.487578 1.417270 10.822463 5.162191 10.087599 4.380069 5.143365 4.937184 2.849594 6.566901 3.854275 2.464193 6.620345 7.189794 2.444335 1.407300 7.643075 8.609144 1.424526 0.000000 8.771793 10.364782 2.383816 5.152662 1.393277 4.992011 3.861421 6.582798 6.348168 4.384091 7.508698 7.434027 2.474558 2.861851 6.789254 8.676983 1.414282 2.465413 8.137063 8.996649 0.000000 9.468138 10.811565 1.416311 4.941441 2.431312 5.136464 4.351520 6.242716 6.618902 3.840089 7.370575 7.559896 2.829670 2.454417 7.292810 8.902100 2.437087 1.403649 8.678898 9.407955 1.432123 0.000000 1.481341 3.126528 11.902291 7.161095 10.794776 5.934786 6.451868 7.187806 4.700725 8.305208 6.528946 5.061684 7.846830 8.638310 3.483449 4.392586 8.568122 9.969825 2.434453 3.107242 9.912540 10.538862 0.000000 3.117386 1.481351 12.742794 7.367029 11.676557 6.561367 6.987991 7.219993 5.077423 8.794620 5.973278 4.712698 8.506402 9.264050 4.399912 3.499691 9.331762 10.673757 3.104871 2.435313 10.733536 11.331652 3.527013 0.000000 11.751455 12.925406 1.460007 6.635638 4.130237 7.152914 6.641361 7.675606 8.674049 5.268100 8.981551 9.454301 5.144843 4.325080 9.492659 10.852846 4.889981 2.905180 10.885033 11.512423 3.725390 2.455254 12.742352 13.555236 0.000000 5.123358 6.225421 6.463542 2.147979 6.295959 1.125115 2.173602 2.926014 2.155850 2.616092 3.691695 3.258472 2.811557 2.988569 2.826658 4.456176 4.008678 4.257620 4.153064 4.834263 5.044583 5.123076 5.898636 7.092948 7.039193 0.000000 4.688441 6.405816 6.205476 3.417124 5.066125 2.194045 1.106473 4.641811 2.821715 3.921171 4.943724 4.157715 2.162747 3.378368 2.790874 5.101729 2.711750 4.555231 4.080949 5.085585 4.095732 4.837686 5.878674 6.770703 7.213340 2.483401 0.000000 5.330702 6.307640 6.227267 2.732840 5.382738 2.161024 1.107555 3.976634 2.732427 3.478867 4.086816 3.628418 2.172831 3.135367 3.282612 4.662628 3.006640 4.383905 4.417535 4.995164 4.302420 4.846317 6.639898 6.619122 7.120524 3.076584 1.781262 0.000000 6.411874 6.242575 7.826754 2.165506 8.359728 2.764655 4.240292 1.121272 3.041590 2.843569 2.189191 2.838005 4.753132 4.224464 4.268172 4.006543 6.154502 5.337525 5.117554 5.023704 6.984253 6.608051 6.944586 7.414937 7.958339 2.781744 4.940387 4.654207 0.000000 7.536350 7.099601 7.460324 2.101574 8.247986 3.416232 4.539246 1.106139 3.897271 2.586703 2.181017 3.470595 4.799732 4.039968 5.299400 4.682786 6.182992 4.993098 6.162440 5.908805 6.862670 6.325625 8.270070 8.119995 7.461072 3.838663 5.496298 4.657177 1.793675 0.000000 8.299862 8.574964 5.154442 2.102841 6.233827 3.389245 3.861884 2.684824 4.606694 1.107992 3.999856 4.846904 3.356867 2.165892 5.877170 6.241429 4.541524 2.752141 7.072006 7.230637 4.873326 4.110994 9.210985 9.420986 5.137091 3.676299 4.888353 4.157320 3.225773 2.341076 0.000000 7.587968 8.209745 5.314453 2.153558 6.214490 2.832174 3.600306 2.707951 4.134262 1.125654 4.181370 4.663117 3.203924 2.167962 5.216476 6.040851 4.418713 2.911457 6.474287 6.837863 4.853562 4.209228 8.322997 9.174251 5.394673 2.548105 4.375388 4.312396 2.635075 2.868440 1.789453 0.000000 6.235379 4.993219 9.608486 3.422419 9.892944 3.978340 5.272301 2.184304 3.394300 4.618850 1.106860 2.166982 6.165466 5.900794 4.551191 2.710279 7.547568 7.119973 4.838826 4.084526 8.547845 8.334322 6.788173 6.119638 9.812432 4.515112 5.965853 5.185074 2.486833 2.557561 4.728005 4.856462 0.000000 6.277705 5.371625 8.640488 2.735647 8.774230 3.454639 4.338926 2.158556 3.119435 4.012268 1.107509 2.168042 5.182867 5.041665 4.383727 3.030344 6.480434 6.260582 4.880158 4.320028 7.479858 7.360012 7.175108 6.161800 8.959565 4.343292 5.170509 3.961042 3.089016 2.447643 4.040668 4.646650 1.784592 0.000000 2.600439 4.626898 8.284510 4.206542 7.227684 2.752340 2.897760 4.852910 2.192903 5.128686 4.736812 3.447207 4.226297 5.138284 1.095385 3.894600 4.937520 6.432567 2.142983 3.421543 6.280488 6.915052 3.645702 5.119346 9.180054 2.787436 2.260920 3.322825 4.848978 5.923119 6.126512 5.308325 5.509780 5.259996 0.000000 4.633014 2.614060 11.074717 4.921383 10.775457 4.767384 5.791883 4.201834 3.448244 6.359491 2.770626 2.186850 7.097167 7.316162 3.895637 1.095974 8.315343 8.689453 3.424089 2.150762 9.553740 9.698043 5.117223 3.686339 11.546876 5.374418 6.126781 5.518302 4.429464 4.900005 6.726296 6.680161 2.548277 3.111396 4.990052 0.000000 6.984005 8.803002 4.552034 4.882604 2.721144 4.207384 2.742870 6.337642 5.208720 4.732485 6.893696 6.423833 2.176726 3.438553 5.302691 7.460299 1.098018 3.907914 6.531591 7.517194 2.169724 3.433836 8.213323 8.989822 5.854017 4.417030 2.526452 3.056491 6.766519 6.905517 5.477566 5.300953 7.978663 6.881555 4.687657 8.419757 0.000000 9.719875 10.592367 2.787443 4.152577 4.602156 4.866740 4.718928 5.096610 6.361983 2.727818 6.446251 7.007062 3.434569 2.175054 7.348954 8.420729 3.905895 1.096000 8.706102 9.187699 3.459416 2.172660 10.663267 11.338273 2.592937 4.812413 5.497326 5.237333 5.388121 4.894440 2.594010 2.899895 7.240653 6.503788 7.226715 9.063659 5.003889 0.000000 10.614189 12.363276 2.264599 7.194746 1.015865 7.067968 5.905684 8.599835 8.412739 6.301552 9.565138 9.513708 4.556924 4.806817 8.770042 10.742979 3.373036 3.996708 10.095164 11.014739 2.083131 2.598165 11.748108 12.653564 3.648487 7.053650 6.015627 6.279020 8.981329 8.791418 6.648190 6.681505 10.597775 9.490899 8.169548 11.623162 3.728183 4.700540 0.000000 9.408472 11.335944 3.683268 6.953269 1.014304 6.526296 5.159236 8.421439 7.679594 6.386148 9.170142 8.868320 4.123039 4.876098 7.808736 9.965441 2.715009 4.560068 9.043847 10.053794 2.104646 3.361873 10.592083 11.478737 5.141797 6.591373 5.023758 5.450268 8.831701 8.801332 6.923657 6.858260 10.248401 9.095543 7.124622 10.902065 2.537290 5.508809 1.758600 0.000000 2.131803 3.790539 11.534126 6.916172 10.566118 5.679083 6.321508 6.916339 4.594944 7.944224 6.457107 5.064107 7.616848 8.312423 3.455648 4.603091 8.370867 9.598811 2.747628 3.522299 9.654916 10.200098 1.106919 4.465128 12.314726 5.444271 5.753017 6.685081 6.521198 8.001262 8.886324 7.822388 6.698177 7.229918 3.504592 5.376771 8.101996 10.243078 11.482122 10.426123 0.000000 2.141686 2.434924 12.576315 7.432213 11.589559 6.352152 7.017734 7.259597 4.981255 8.667536 6.430375 5.029918 8.454758 9.154462 3.957326 4.105917 9.283891 10.523595 2.709226 2.836380 10.640129 11.191377 1.105205 2.983336 13.351688 6.398512 6.577996 7.118058 7.019855 8.298353 9.494778 8.697291 6.528525 7.068723 4.372765 4.626173 8.988363 11.157145 12.539976 11.428355 1.809567 0.000000 2.068581 3.921936 12.510923 8.091174 11.218446 6.798148 7.148119 8.213614 5.632101 9.196116 7.568947 6.079560 8.516899 9.408339 4.323349 5.406018 9.101903 10.707584 3.331024 4.064979 10.441054 11.171081 1.100928 3.982582 13.425302 6.742159 6.455739 7.323943 7.987445 9.303749 10.133839 9.225191 7.863299 8.169267 4.297400 6.115047 8.637789 11.455645 12.183747 10.928178 1.807240 1.813543 0.000000 3.773077 2.131546 12.509378 7.173224 11.457930 6.504778 6.828853 7.065686 5.083266 8.620426 5.740556 4.615611 8.318790 9.068175 4.609922 3.481723 9.134822 10.461014 3.513728 2.747030 10.519216 11.109842 4.459796 1.106789 13.318424 7.189510 6.722575 6.299218 7.422325 7.887120 9.159226 9.121601 5.941272 5.731794 5.382525 3.565615 8.805109 11.123370 12.425780 11.267436 5.357485 4.013703 4.938927 0.000000 2.422920 2.141700 12.451690 7.443643 11.200393 6.459860 6.715945 7.487788 5.049285 8.808025 6.385540 4.995745 8.231122 9.117594 4.117087 3.975257 8.929528 10.506115 2.836291 2.712608 10.343220 11.051972 2.973693 1.105057 13.351949 6.926431 6.335790 6.402196 7.659141 8.454487 9.526821 9.177699 6.676720 6.607276 4.631724 4.412049 8.484652 11.247053 12.195960 10.928332 4.006860 2.732206 3.233219 1.809263 0.000000 3.919189 2.068057 13.833331 8.372942 12.768273 7.597266 8.076201 8.124750 6.092483 9.809301 6.832729 5.639327 9.594981 10.329632 5.412557 4.333411 10.426604 11.743332 4.065252 3.330791 11.829264 12.420821 3.990858 1.100884 14.631489 8.088571 7.848216 7.716920 8.268290 8.998437 10.416528 10.152527 6.849120 7.035165 6.115386 4.328925 10.075919 12.386807 13.747434 12.558761 4.953020 3.251409 4.302250 1.807349 1.813657 0.000000 11.827610 12.769443 2.128887 6.359368 4.660339 7.076452 6.633564 7.318754 8.563565 5.017445 8.587946 9.203647 5.195172 4.243615 9.503440 10.605376 5.120968 2.888348 10.866132 11.370608 4.098399 2.774536 12.856324 13.403505 1.107930 7.098976 7.343356 6.985710 7.705881 6.975754 4.671618 5.275236 9.388355 8.468435 9.310010 11.219749 6.126143 2.383105 4.278749 5.656899 12.478543 13.392468 13.592110 13.096704 13.279351 14.473254 0.000000 11.567898 12.742191 2.128642 6.447941 4.654814 6.950200 6.634541 7.382647 8.478049 5.011184 8.779850 9.258307 5.193266 4.245033 9.300193 10.662996 5.115915 2.888347 10.695867 11.326765 4.093987 2.772177 12.457027 13.471114 1.107986 6.686245 7.187351 7.247257 7.518080 7.181933 4.942005 4.910059 9.548517 8.885239 8.987629 11.359562 6.118640 2.387225 4.273803 5.654500 11.946171 13.058534 13.163539 13.310558 13.280708 14.528509 1.808308 0.000000 12.739737 13.986846 2.050380 7.730554 4.529191 8.218125 7.640775 8.774316 9.738982 6.368405 10.076596 10.541832 6.127644 5.394160 10.518115 11.936452 5.717148 3.979207 11.914061 12.574039 4.433682 3.339696 13.736321 14.587922 1.100437 8.087595 8.157955 8.103206 9.050254 8.541721 6.219843 6.475708 10.907666 10.034530 10.160325 12.637264 6.602371 3.687086 3.830273 5.501444 13.303218 14.375096 14.387282 14.344262 14.356605 15.669413 1.805230 1.805500 0.000000 C20H24N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,24,23,11,8,17,7,16,18,15,10,12,13,14,9,21,6,22,20,19,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:49OOONNCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s4;s8;s9s11;s7;s10s13;s9;s12;s13;s14;s1s15;s2s16s19;s5s17;s3s18s21;s1;s2;s3;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s16;s17;s18;s5;s5;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5267384 0.0882868 0.0789256 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= 19701 NPrTT= 100278 LenC2= 15857 LenP2D= 49024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.98D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1109.87171084753 -1109.97069320678 -0.098982359246 -1110.14892912341 -0.178235916628 -1109.69131915335 0.457609970055 -1110.16261014478 -0.471290991428 -1110.21360387567 -0.050993730888 -1110.21382334595 -0.000219470282 -1110.21384211830 -0.000018772354 -1110.21384678524 -0.000004666938 -1110.21388065281 -0.000033867573 -1110.21389132731 -0.000010674493 -1110.21389030053 0.000001026778 -1110.21389148040 -0.000001179867 -1110.21389150966 -0.000000029259 -1110.21389151027 -0.000000000615 -1110.21389151035 -0.000000000080 -1110.21389151034 0.000000000005 -1110.21389151 17 1.104750350290e+03 -6.843910912938e+03 2.501342908991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 680000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.62D+02 1.13D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.87D+02 2.49D+00. 147 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 4.53D-01 4.25D-02. 147 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.01D-04 1.24D-03. 94 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.33D-08 9.49D-06. 8 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.09D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.52D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.852 -4.764 246.202 -9.869 2.405 147.162 545.982 5.627 485.817 -20.066 6.632 252.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7545.300S 2017-10-23T02:55:32.000+02:00 -18.78684 -18.77401 -18.77380 -13.99123 -13.98206 -9.95084 -9.95042 -9.94810 -9.94527 -9.93546 -9.93447 -9.93413 -9.92597 -9.91524 -9.91455 -9.90656 -9.90585 -9.89659 -9.89593 -9.89283 -9.89234 -9.89106 -9.89054 -9.88597 -9.88279 -0.95997 -0.95542 -0.93575 -0.84567 -0.82462 -0.77294 -0.75499 -0.71264 -0.70288 -0.68243 -0.66861 -0.66311 -0.63919 -0.63347 -0.61841 -0.60582 -0.57619 -0.56174 -0.54553 -0.53969 -0.53728 -0.50127 -0.47975 -0.47014 -0.46879 -0.45812 -0.44401 -0.43895 -0.42848 -0.41991 -0.40793 -0.40612 -0.40398 -0.40012 -0.39348 -0.38829 -0.38494 -0.38304 -0.37673 -0.37335 -0.36982 -0.36832 -0.36397 -0.35074 -0.34305 -0.33711 -0.33158 -0.32629 -0.32073 -0.31933 -0.30895 -0.29653 -0.29386 -0.28435 -0.27737 -0.27057 -0.26743 -0.26395 -0.24401 -0.23843 -0.21940 -0.20019 -0.18919 -0.18842 -0.15733 -0.14851 -0.03174 -0.02381 -0.01519 0.00198 0.03864 0.04057 0.06224 0.08188 0.08732 0.09038 0.09334 0.10206 0.10468 0.10875 0.11505 0.11727 0.11869 0.12205 0.13280 0.13418 0.13566 0.14214 0.14538 0.15471 0.16029 0.16667 0.16993 0.17018 0.17222 0.17360 0.17571 0.17916 0.18406 0.18508 0.18761 0.19030 0.19570 0.19708 0.20283 0.21229 0.21857 0.22089 0.22892 0.23153 0.23448 0.23767 0.24476 0.24769 0.25265 0.25572 0.26001 0.27152 0.27902 0.28296 0.29024 0.29378 0.30013 0.30347 0.30861 0.31093 0.31852 0.31935 0.32311 0.32793 0.33153 0.33598 0.34020 0.34881 0.35367 0.35913 0.36578 0.36946 0.37287 0.38207 0.38904 0.39689 0.40463 0.41077 0.41307 0.42035 0.42302 0.42518 0.43367 0.43610 0.43746 0.43969 0.45539 0.45806 0.45975 0.46501 0.46958 0.47382 0.48775 0.49021 0.49370 0.50088 0.51002 0.52612 0.53078 0.54371 0.55852 0.56735 0.57807 0.59000 0.59378 0.60687 0.61628 0.62184 0.62831 0.63548 0.65741 0.66449 0.67826 0.69074 0.70821 0.73352 0.73774 0.75116 0.75301 0.76592 0.79259 0.80975 0.81889 0.82052 0.84230 0.84585 0.85563 0.86301 0.87202 0.88295 0.88547 0.89440 0.90795 0.92817 0.93859 0.95079 0.95399 0.96711 0.97125 0.97877 0.98223 0.99452 1.01769 1.03197 1.04153 1.04604 1.05419 1.05580 1.06511 1.08073 1.09060 1.09314 1.10241 1.10443 1.12073 1.12563 1.13347 1.14260 1.14813 1.15183 1.16779 1.18674 1.19400 1.20216 1.20683 1.22039 1.23356 1.26887 1.31010 1.33761 1.34387 1.35487 1.41187 1.42625 1.44628 1.49158 1.50290 1.52426 1.66393 1.73426 1.76803 1.80467 22.30663 22.39463 22.51869 22.52056 22.53650 22.54344 22.56710 22.58931 22.61361 22.63543 22.64587 22.66410 22.69849 22.71187 22.72443 22.74100 22.74451 22.76015 22.81930 22.83291 31.51297 31.57995 41.55973 41.56745 41.57244 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 O O O N N 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 -0.300699 -0.301646 -0.304116 -0.124321 -0.695267 -0.161532 -0.591793 -0.388270 0.338897 -0.510314 -0.555286 0.309736 0.368030 0.301696 -0.536514 -0.566688 -0.621472 -0.541967 0.165137 0.197285 0.338650 0.162047 -0.530700 -0.530093 -0.530037 0.203568 0.208925 0.244902 0.193348 0.212991 0.227925 0.185882 0.210265 0.234143 0.254347 0.257337 0.226769 0.236896 0.331868 0.298956 0.220522 0.252961 0.226849 0.221392 0.253779 0.226556 0.221064 0.220402 0.237586 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 N N C C C C C C C C C C C C C C C C C C C C -0.300699 -0.301646 -0.304116 -0.124321 -0.064442 0.042037 -0.137966 0.018069 0.338897 -0.096507 -0.110878 0.309736 0.368030 0.301696 -0.282168 -0.309351 -0.394703 -0.305071 0.165137 0.197285 0.338650 0.162047 0.169633 0.171635 0.149016 0.00000 -6.30391010e-01 8.63220084e-02 3.04002494e-01 3.55852010e+02 -4.76434992e+00 2.46202279e+02 -9.86891944e+00 2.40532673e+00 1.47161616e+02 -7.9609 -2.8936 -2.1548 0.0005 0.0008 0.0009 26.0792 33.6817 51.8415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0617 33.6209 51.8242 69.9063 84.3878 90.5936 103.6641 123.7944 145.3429 148.4458 161.4499 170.2296 181.6362 191.9594 200.5790 211.8954 232.9668 248.6571 261.8152 272.5256 279.6530 296.8557 317.5548 320.1129 339.9345 361.4499 386.3074 403.3301 422.2161 434.5265 436.5134 468.2147 484.2284 493.1042 500.2157 509.7066 527.8665 551.5240 595.5475 629.4202 631.8290 683.7992 699.1747 716.9315 725.3744 729.0634 740.6280 743.7651 753.2981 819.4661 838.1514 847.4407 862.5256 881.3491 893.4604 905.5232 925.5177 956.1736 978.3087 982.3439 984.8654 1009.8366 1031.5272 1049.4857 1072.6818 1080.6398 1104.6057 1113.4119 1115.1069 1115.7699 1129.8902 1146.5859 1151.7642 1154.2445 1162.0074 1172.4282 1180.7496 1192.5508 1193.0041 1208.1313 1218.3730 1222.4937 1243.9308 1255.4406 1265.4543 1274.1427 1292.0643 1309.7653 1319.8553 1322.8509 1334.5286 1351.7589 1370.0246 1384.1771 1395.5429 1419.4322 1423.8228 1433.1743 1443.1859 1443.6505 1445.0210 1446.1868 1457.3122 1459.2396 1462.8858 1463.4580 1476.0888 1478.1883 1481.5222 1487.9094 1489.9250 1530.4910 1570.2664 1601.8526 1608.2499 1618.6149 1639.6234 2782.5637 2796.5818 2844.2041 2954.8101 2968.2682 2970.1520 2979.7303 2980.4180 2988.3213 3025.8954 3036.7320 3037.8097 3039.6228 3064.5119 3066.3409 3109.3591 3117.4804 3117.5431 3117.9267 3131.0667 3138.2829 3144.6221 3569.2328 3717.4177 4.2137 4.1795 4.4157 3.2541 3.7246 3.4393 2.7393 3.7058 3.2720 2.6862 2.0583 1.1458 1.7613 2.2089 2.9424 2.7214 1.5750 3.8506 4.1358 2.6465 3.9327 2.8919 1.2185 3.2084 4.5445 4.1442 3.9236 3.9258 4.6087 2.4804 4.4613 1.1310 4.7991 3.1611 3.5365 4.4388 3.7665 4.3808 4.3483 5.0364 4.6158 5.6937 4.4963 5.0962 3.8615 3.3321 4.4183 3.1952 3.9032 3.4808 1.5055 1.8611 2.2507 1.7246 1.8127 1.6890 3.9317 5.6483 2.2301 2.1339 5.6626 2.2967 2.3430 1.6421 2.5195 4.0825 3.6793 1.2448 1.2450 1.2620 2.7541 1.7251 1.6107 1.4467 1.4869 1.6206 2.0281 1.3589 2.0418 1.4557 1.9089 1.2654 1.4892 1.4691 1.6177 3.6543 1.3092 1.9943 1.6599 1.6103 2.0422 2.0122 5.2942 1.7910 2.4189 4.5273 1.1771 1.9593 1.2208 1.2481 1.2520 1.5890 1.0554 1.0621 1.0948 1.0577 1.0649 1.0549 1.1282 1.1016 2.7479 3.6511 8.6246 5.4153 1.4404 7.2302 4.1266 1.0719 1.0781 1.0710 1.0329 1.0310 1.0312 1.0598 1.0605 1.0848 1.0874 1.1007 1.1007 1.1036 1.1033 1.1036 1.0907 1.0992 1.1025 1.1027 1.0904 1.0912 1.0909 1.0440 1.1046 0.0017 0.0028 0.0070 0.0094 0.0156 0.0166 0.0173 0.0335 0.0407 0.0349 0.0316 0.0196 0.0342 0.0480 0.0697 0.0720 0.0504 0.1403 0.1670 0.1158 0.1812 0.1502 0.0724 0.1937 0.3094 0.3190 0.3450 0.3763 0.4841 0.2759 0.5009 0.1461 0.6630 0.4529 0.5214 0.6795 0.6183 0.7851 0.9087 1.1756 1.0857 1.5686 1.2950 1.5433 1.1971 1.0435 1.4279 1.0414 1.3050 1.3772 0.6231 0.7875 0.9865 0.7893 0.8526 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