Gaussian 09 GINC-KIMIK2019 CBGUSER 000259302 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2521999999998 0 1 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21347.inp" -scrdir="/scratch/" chk=000259302.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 000259302 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 40 4 11 33 4 5 6 26 9 27 8 28 7 29 30 10 31 32 10 14 12 16 15 13 34 35 13 18 36 37 17 20 19 38 21 39 19 23 22 41 42 24 43 22 44 45 25 46 25 47 48 1.4349 0.9888 1.5005 1.4956 1.0266 1.5598 1.5456 1.5364 1.1224 1.5165 1.1276 1.5222 1.1187 1.5322 1.1099 1.1043 1.5053 1.11 1.1111 1.3801 1.4401 1.4074 1.4018 1.4325 1.5334 1.1121 1.1138 1.497 1.4014 1.1042 1.124 1.4194 1.4331 1.3684 1.0885 1.3973 1.0887 1.4313 1.4308 1.3968 1.088 1.0891 1.3723 1.0924 1.3985 1.0879 1.0886 1.3721 1.0885 1.4245 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 11 4 4 4 5 5 6 2 2 2 3 3 9 1 1 1 3 3 8 3 3 3 7 7 29 6 6 6 10 10 31 5 5 10 4 4 12 7 7 8 2 2 2 13 13 34 9 9 13 11 11 11 12 12 36 8 8 17 10 10 19 9 9 21 14 14 19 12 12 22 15 15 17 14 14 24 16 16 22 18 18 21 17 17 25 20 20 25 23 23 24 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 40 11 33 33 5 6 26 6 26 26 3 9 27 9 27 27 3 8 28 8 28 28 7 29 30 29 30 30 10 31 32 31 32 32 10 14 14 12 16 16 8 15 15 13 34 35 34 35 35 13 18 18 12 36 37 36 37 37 17 20 20 19 38 38 21 39 39 19 23 23 22 41 41 17 42 42 24 43 43 22 44 44 21 45 45 25 46 46 25 47 47 24 48 48 110.5434 116.4856 108.6203 108.5508 114.8958 111.2787 106.1588 109.5888 106.2396 108.3116 109.4637 115.706 108.0175 109.7623 106.1477 107.2849 114.1056 107.1134 102.8366 111.9184 109.8025 110.6864 110.0045 109.6385 111.0127 110.0703 110.1036 105.9374 113.1856 109.3028 109.9559 109.7957 108.6796 105.6454 121.706 118.4411 119.8483 121.1221 119.4124 119.4614 122.9309 116.7768 120.2793 111.314 112.379 106.2704 109.5618 109.9171 107.2553 118.3509 120.0173 121.6317 109.6351 110.4246 109.3652 112.4905 108.5751 106.2453 119.35 122.4319 118.216 120.7138 118.7156 120.5704 120.3389 120.1771 119.4837 119.3601 119.7626 120.8753 120.066 119.9879 119.946 120.3741 120.9398 118.6848 120.963 118.5709 120.4456 120.0316 119.9331 120.0352 120.0799 119.9232 119.9968 120.5107 118.6041 120.885 120.4977 120.7449 118.7562 120.0225 121.0703 118.9059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 11 11 11 33 33 33 4 4 4 33 33 33 5 5 5 6 6 6 26 26 26 4 4 4 6 6 6 26 26 26 4 4 4 5 5 5 26 26 26 2 2 3 3 27 27 1 1 3 3 28 28 3 3 3 29 29 29 30 30 30 6 6 31 31 32 32 5 5 14 14 5 5 10 10 4 4 16 16 4 4 12 12 7 7 8 8 2 2 2 34 34 34 35 35 35 9 9 9 18 18 18 9 9 13 13 8 8 20 20 8 8 17 17 10 10 38 38 9 9 39 39 14 14 23 23 14 14 19 19 12 12 41 41 14 14 43 43 16 16 44 44 17 17 46 46 20 20 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 4 4 4 4 4 4 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 3 8 28 3 9 27 3 9 27 13 34 35 13 34 35 2 9 27 2 9 27 2 9 27 1 8 28 1 8 28 1 8 28 7 29 30 7 29 30 7 29 30 12 16 12 16 12 16 10 14 10 14 10 14 10 31 32 10 31 32 10 31 32 8 15 8 15 8 15 7 15 7 15 17 20 17 20 13 18 13 18 21 39 21 39 19 38 19 38 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 22 41 22 41 19 23 19 23 24 43 24 43 17 42 17 42 22 44 22 44 15 42 15 42 25 46 25 46 21 45 21 45 25 47 25 47 18 45 18 45 24 48 24 48 23 48 23 48 -23.8323 100.6157 -142.6886 -127.7013 -3.0815 117.1398 109.4128 -125.9673 -5.7461 42.4647 -80.8561 162.1212 165.3867 42.0659 -74.9568 69.9879 -58.0225 -173.6621 -55.28 176.7096 61.07 -172.9179 59.0717 -56.568 -53.4458 -175.2846 61.3764 72.6982 -49.1407 -172.4797 -170.4941 67.6671 -55.6719 -168.0323 70.7913 -45.9129 63.7891 -57.3873 -174.0914 -51.7062 -172.8826 70.4133 -20.5036 160.2406 103.9616 -75.2941 -141.1219 39.6224 -107.9473 71.268 17.8221 -162.9626 140.6608 -40.1239 -45.1609 -167.8705 76.5874 75.7565 -46.9531 -162.4953 -167.8178 69.4726 -46.0696 13.5724 -167.743 136.008 -45.3074 -108.889 69.7957 0.4193 -178.2209 -178.7852 2.5747 177.48 -3.0586 -3.2897 176.1717 1.6061 -178.508 -179.1385 0.7474 178.5776 -1.2255 -0.6907 179.5063 -179.1451 0.6994 -0.4235 179.421 -59.7669 175.7439 59.1731 65.1478 -59.3414 -175.9121 -177.2341 58.2767 -58.2941 38.0491 161.3291 -81.3772 -141.8348 -18.5548 98.7388 -0.2443 179.633 179.6377 -0.485 1.8647 -178.6446 -177.6194 1.8713 178.9365 -2.7063 -1.5962 176.7609 -1.0186 179.4084 179.1398 -0.4332 0.129 -179.7785 179.9334 0.026 0.2627 179.8452 -179.2222 0.3603 -0.8514 179.3269 178.6314 -1.1902 -0.3224 179.7874 179.8003 -0.09 0.2675 179.8586 -178.0589 1.5322 0.3813 -179.7285 -179.7113 0.1788 -0.5089 179.9116 179.3087 -0.2709 0.809 -179.6024 -178.7902 0.7984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19306 NPrTT= 98497 LenC2= 17097 LenP2D= 53928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.02D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00510 0.00599 0.00754 0.00782 0.01120 0.01135 0.01253 0.01337 0.01546 0.01602 0.01695 0.01701 0.01733 0.01865 0.01932 0.01958 0.02011 0.02027 0.02074 0.02091 0.02094 0.02100 0.02106 0.02117 0.02118 0.02123 0.02167 0.02196 0.02273 0.02471 0.03220 0.03391 0.03695 0.04086 0.04607 0.04704 0.04870 0.05112 0.05185 0.05545 0.05646 0.05711 0.06226 0.06321 0.06348 0.06853 0.07656 0.08049 0.08405 0.08630 0.09033 0.09115 0.09449 0.10075 0.11255 0.12087 0.13220 0.15566 0.15835 0.15955 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16016 0.17561 0.18249 0.19251 0.19922 0.21999 0.22000 0.22417 0.22569 0.22683 0.22979 0.23429 0.24294 0.24414 0.24540 0.24858 0.25011 0.26592 0.26986 0.27582 0.28366 0.28659 0.29754 0.30141 0.30212 0.30798 0.31013 0.31244 0.31308 0.31983 0.32203 0.32344 0.32452 0.32510 0.32601 0.32736 0.32886 0.33203 0.33252 0.34531 0.34790 0.34927 0.34976 0.34977 0.34981 0.34988 0.35025 0.35054 0.35058 0.36844 0.37896 0.38743 0.39207 0.39508 0.40034 0.40392 0.40891 0.41602 0.41875 0.43434 0.44437 0.44844 0.45583 0.45776 0.46011 0.47540 0.48569 0.48805 0.50002 0.54494 RFO step: Lambda=-2.54287124D-07. 1 2 3 0.00158563 0.00000122 0.00000000 0.00000354 0.00000342 0.00000342 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 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-0.00007 0.00026 -0.00012 0.00030 -0.00009 -0.00020 -0.00021 -0.00023 -0.00024 0.00005 -0.00006 0.00009 -0.00002 0.00023 0.00023 -0.00018 -0.00018 -0.00013 -0.00002 0.00002 0.00013 -0.00024 0.00000 -0.00023 0.00001 0.00022 -0.00001 0.00023 -0.00001 2.79226 1.94477 2.83815 2.80797 1.94396 2.95864 2.93559 2.91990 2.09628 2.90231 2.11180 2.88917 2.10201 2.91202 2.09321 2.09581 2.88517 2.09240 2.10021 2.65634 2.73462 2.68797 2.68126 2.71201 2.90623 2.10547 2.08761 2.87648 2.67922 2.08966 2.09318 2.73757 2.71442 2.62907 2.07413 2.66341 2.07244 2.70947 2.70958 2.66416 2.07343 2.07262 2.64084 2.06616 2.67323 2.07012 2.07036 2.63830 2.07309 2.70322 2.07097 2.07090 1.83596 2.01251 1.92069 1.95488 1.96815 1.96765 1.86181 1.91645 1.87045 1.87342 1.89660 1.94581 1.92057 1.96513 1.86141 1.87227 1.94830 1.89595 1.89303 1.95738 1.87298 1.89443 1.90025 1.91443 1.93606 1.90464 1.91986 1.88840 1.96515 1.92800 1.90463 1.90630 1.90565 1.85046 2.12325 2.06909 2.09084 2.13619 2.07065 2.07613 2.13326 2.05965 2.09025 1.88504 1.95832 1.88565 1.91526 1.93438 1.88549 2.10118 2.08243 2.09921 1.92162 1.92288 1.89782 1.92233 1.92427 1.87424 2.08914 2.13218 2.06184 2.11981 2.06930 2.09407 2.11800 2.08655 2.07864 2.07554 2.08845 2.11918 2.11755 2.07473 2.09088 2.09998 2.10491 2.07825 2.11172 2.07691 2.09363 2.08820 2.09511 2.09987 2.08369 2.09902 2.10041 2.10816 2.07189 2.10313 2.10541 2.09175 2.08595 2.09041 2.10124 2.09148 0.39221 2.55943 -1.66777 -2.81956 -0.64372 1.43146 1.23199 -2.87535 -0.80018 1.13788 -0.97530 -3.05193 -2.93088 1.23913 -0.83750 1.12729 -1.03710 -3.08606 -1.05523 3.06356 1.01460 -3.10723 1.01156 -1.03739 -0.91834 -3.05063 1.15363 1.29178 -0.84051 -2.91943 -2.96189 1.18901 -0.88992 -2.92053 1.27959 -0.80553 1.15224 -0.93082 -3.01594 -0.87540 -2.95846 1.23960 0.04650 -3.11758 2.18342 -0.98065 -2.05725 1.06186 -1.90182 1.24235 0.26000 -2.87901 2.32627 -0.81274 -0.85063 -2.98707 1.26829 1.23852 -0.89792 -2.92575 -2.97551 1.17123 -0.85659 0.27828 -2.87143 2.42689 -0.72282 -1.84005 1.29343 0.02673 -3.10661 -3.11747 0.03237 3.09431 -0.05626 -0.04475 3.08786 0.03116 -3.13944 -3.08788 0.02471 3.13758 -0.00698 -0.02572 3.11291 -3.13402 0.00645 -0.00034 3.14013 -0.98340 -3.10702 1.12651 1.15635 -0.96726 -3.01692 -3.04583 1.11374 -0.93592 0.44312 2.56707 -1.65084 -2.66918 -0.54524 1.52004 -0.00492 -3.13892 3.10769 -0.02630 0.02525 -3.12286 -3.10772 0.02736 3.12377 -0.06383 -0.02667 3.06892 -0.01933 3.13312 3.12339 -0.00734 0.00634 -3.13757 -3.13230 0.00697 0.00646 3.13735 -3.12850 0.00239 -0.00887 3.13672 3.12604 -0.01156 -0.01458 3.13999 3.11934 -0.00927 0.00719 3.13568 -3.08796 0.04052 0.01385 -3.14073 -3.12542 0.00318 -0.01113 -3.14142 3.12639 -0.00390 0.01218 -3.14065 -3.11634 0.01402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000020 0.006877 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.235414e-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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 40 4 11 33 4 5 6 26 9 27 8 28 7 29 30 10 31 32 10 14 12 16 15 13 34 35 13 18 36 37 17 20 19 38 21 39 19 23 22 41 42 24 43 22 44 45 25 46 25 47 48 1.4774 1.0287 1.5016 1.4857 1.0286 1.5656 1.5536 1.5452 1.1093 1.536 1.1176 1.5289 1.1124 1.5409 1.1077 1.1091 1.5268 1.1073 1.1114 1.4057 1.4471 1.4224 1.4189 1.4351 1.5379 1.1142 1.1047 1.5222 1.4178 1.1058 1.1077 1.4487 1.4364 1.3912 1.0976 1.4094 1.0967 1.4338 1.4339 1.4098 1.0972 1.0968 1.3975 1.0934 1.4146 1.0955 1.0956 1.3961 1.097 1.4305 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 4 4 11 4 4 4 5 5 6 2 2 2 3 3 9 1 1 1 3 3 8 3 3 3 7 7 29 6 6 6 10 10 31 5 5 10 4 4 12 7 7 8 2 2 2 13 13 34 9 9 13 11 11 11 12 12 36 8 8 17 10 10 19 9 9 21 14 14 19 12 12 22 15 15 17 14 14 24 16 16 22 18 18 21 17 17 25 20 20 25 23 23 24 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 40 11 33 33 5 6 26 6 26 26 3 9 27 9 27 27 3 8 28 8 28 28 7 29 30 29 30 30 10 31 32 31 32 32 10 14 14 12 16 16 8 15 15 13 34 35 34 35 35 13 18 18 12 36 37 36 37 37 17 20 20 19 38 38 21 39 39 19 23 23 22 41 41 17 42 42 24 43 43 22 44 44 21 45 45 25 46 46 25 47 47 24 48 48 105.2243 115.3216 110.0666 112.0393 112.7558 112.7383 106.6841 109.8196 107.1583 107.3341 108.6586 111.4814 110.0535 112.5777 106.6704 107.2722 111.6375 108.6434 108.4705 112.1493 107.3013 108.5261 108.8817 109.7006 110.9149 109.1199 110.0011 108.1996 112.5911 110.4669 109.1224 109.2239 109.1945 106.0226 121.6665 118.5379 119.7953 122.3884 118.6438 118.9557 122.2229 118.0137 119.7618 107.9979 112.2208 108.0417 109.7307 110.8362 108.02 120.3908 119.3145 120.2737 110.0884 110.1724 108.7476 110.1348 110.2548 107.3936 119.7003 122.1621 118.1359 121.4577 118.5634 119.9789 121.3506 119.5499 119.0993 118.9179 119.6599 121.4212 121.3258 118.8732 119.7996 120.3208 120.5998 119.0768 120.99 118.9939 119.9626 119.6458 120.0409 120.3132 119.3865 120.2645 120.3448 120.7884 118.7096 120.5015 120.6336 119.8478 119.5144 119.7713 120.3932 119.8325 -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|-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 40 40 40 11 11 11 33 33 33 4 4 4 33 33 33 5 5 5 6 6 6 26 26 26 4 4 4 6 6 6 26 26 26 4 4 4 5 5 5 26 26 26 2 2 3 3 27 27 1 1 3 3 28 28 3 3 3 29 29 29 30 30 30 6 6 31 31 32 32 5 5 14 14 5 5 10 10 4 4 16 16 4 4 12 12 7 7 8 8 2 2 2 34 34 34 35 35 35 9 9 9 18 18 18 9 9 13 13 8 8 20 20 8 8 17 17 10 10 38 38 9 9 39 39 14 14 23 23 14 14 19 19 12 12 41 41 14 14 43 43 16 16 44 44 17 17 46 46 20 20 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 5 4 4 4 4 4 4 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 3 8 28 3 9 27 3 9 27 13 34 35 13 34 35 2 9 27 2 9 27 2 9 27 1 8 28 1 8 28 1 8 28 7 29 30 7 29 30 7 29 30 12 16 12 16 12 16 10 14 10 14 10 14 10 31 32 10 31 32 10 31 32 8 15 8 15 8 15 7 15 7 15 17 20 17 20 13 18 13 18 21 39 21 39 19 38 19 38 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 22 41 22 41 19 23 19 23 24 43 24 43 17 42 17 42 22 44 22 44 15 42 15 42 25 46 25 46 21 45 21 45 25 47 25 47 18 45 18 45 24 48 24 48 23 48 23 22.2646 146.4518 -95.7579 -161.508 -36.8711 82.0314 70.5549 -164.8082 -45.9057 65.2118 -55.8635 -174.8438 -167.8429 71.0818 -47.8985 64.6573 -59.3295 -176.7281 -60.4041 175.609 58.2104 -177.9757 58.0375 -59.3611 -52.5308 -174.7248 66.1903 74.1042 -48.0897 -167.1746 -169.6175 68.1886 -50.8963 -167.353 73.2959 -46.1752 66.0022 -53.349 -172.8201 -50.1654 -169.5165 71.0124 2.632 -178.6462 125.0425 -56.2356 -117.916 60.8058 -109.0634 71.141 14.8192 -164.9765 133.1816 -46.6141 -48.7558 -171.1638 72.6541 70.9565 -51.4515 -167.6335 -170.4908 67.1012 -49.0809 15.9535 -164.505 139.0588 -41.3997 -105.4154 74.1261 1.5714 -177.9623 -178.6355 1.8308 177.254 -3.2196 -2.5456 176.9808 1.8034 -179.8574 -176.9146 1.4246 179.7556 -0.4133 -1.4779 178.3532 -179.5625 0.3616 -0.0093 179.9147 -56.3608 -178.0182 64.5299 66.2517 -55.4056 -172.8575 -174.5299 63.8128 -53.6391 25.3947 147.0744 -94.5875 -152.9285 -31.2488 87.0893 -0.2875 -179.85 178.0536 -1.5088 1.4479 -178.9235 -178.0975 1.5312 178.9756 -3.6832 -1.4909 175.8503 -1.0981 179.5019 178.9789 -0.4211 0.3594 -179.7645 -179.4723 0.4037 0.3549 179.764 -179.2669 0.1422 -0.4969 179.7327 179.1221 -0.6482 -0.8382 179.9119 178.7203 -0.5296 0.399 179.6479 -176.9166 2.3322 0.8011 -179.9497 -179.0746 0.1746 -0.6242 -179.9904 179.142 -0.2242 0.6851 -179.945 -178.5662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880644 0.000000 2.501939 2.498841 0.000000 3.047088 1.500479 1.559818 0.000000 1.434938 3.155331 1.545637 2.617607 0.000000 3.112669 2.931646 1.536427 2.555989 2.518324 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8.288889 7.729402 5.408669 8.759630 6.215553 9.940391 8.989163 9.333659 3.961784 5.888847 8.846736 3.456304 9.260824 4.665606 3.443800 9.126883 9.324360 2.167526 2.192481 1.095876 7.865009 9.784914 6.075589 8.240884 9.376823 8.240682 8.197786 9.527223 10.882339 10.288409 10.165419 8.527942 6.816970 8.938958 7.463861 9.654859 4.823875 4.344384 9.417540 9.753626 2.507359 2.515590 0.000000 0.3700434 0.1481352 0.1277272 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= 291 291 291 293 293 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= 19306 NPrTT= 98497 LenC2= 16965 LenP2D= 53256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1018.46563474605 -1018.59641484509 -0.130780099039 -1018.82654196227 -0.230127117176 -1018.83656523104 -0.010023268770 -1018.84601765488 -0.009452423841 -1018.84733820124 -0.001320546360 -1018.84741858240 -0.000080381166 -1018.84743060073 -0.000012018324 -1018.84741527013 0.000015330595 -1018.84744524555 -0.000029975420 -1018.84744103535 0.000004210199 -1018.84744592090 -0.000004885546 -1018.84744605279 -0.000000131887 -1018.84744605387 -0.000000001079 -1018.84744605416 -0.000000000297 -1018.84744605411 0.000000000057 -1018.84744605 16 1.014423358947e+03 -6.691929878889e+03 2.497553663339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 7.50082899e-01 8.20337211e-01 3.78598285e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003553511 -0.000081394 -0.031282240 0.006183675 -0.004700513 -0.001033253 -0.000628553 0.000024027 0.010539473 -0.001383977 0.007084415 0.005227291 -0.000849313 -0.007589617 0.018214581 -0.000712090 0.002247921 -0.002108239 0.002951881 0.010129168 0.002744021 0.006629900 -0.013197582 0.001005076 0.003608582 0.007197577 -0.003100150 -0.009506624 0.012556724 0.006643243 -0.003552798 0.006146800 -0.011732239 0.000269671 -0.001537976 -0.007116652 -0.010638263 -0.002790516 -0.011229759 0.011550856 -0.002127377 -0.002369206 0.008597481 0.007731218 0.000383869 -0.001481831 0.002423847 0.003945383 -0.015868034 0.000443276 0.001936500 0.001009041 -0.002849155 -0.001126243 -0.009881323 -0.011737404 -0.002286326 0.015145890 0.013096001 0.003802138 0.000008338 -0.001609364 0.010507745 0.003917997 -0.011062209 0.002040620 -0.004950357 0.013368181 0.006157838 -0.008196318 -0.013568696 -0.004030028 0.003469887 -0.014737082 -0.006388512 -0.000238500 0.001682421 -0.006277913 -0.005331813 -0.005501392 -0.004008372 -0.003910681 0.008331063 0.004699390 0.000276634 -0.000324841 0.001392737 0.001901771 0.000840591 0.001661828 -0.000946567 -0.001315748 0.001077469 0.001155562 0.000378044 0.000107295 -0.002512821 0.003309410 -0.002116042 0.001205094 -0.001377181 0.001539733 0.002289670 -0.001859300 0.002664898 0.003563438 0.000179949 0.001544345 0.009388013 0.004490572 0.001260962 -0.001913638 0.005011619 0.002020022 -0.001087202 0.004580563 0.003723598 0.004720638 0.003644408 0.001385717 0.001499074 -0.002826346 -0.004721738 -0.005203952 0.000187994 0.000886112 -0.000154821 -0.001455228 -0.000910845 0.000878032 -0.001410261 0.005157237 0.002033818 -0.004500466 0.001577953 -0.005535201 0.000457504 0.001009946 0.002694346 -0.003651013 -0.002107533 -0.004018126 -0.003732632 -0.000911732 0.031282240 0.006353918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.86841371311 -1018.86858575929 -0.000172046175 -1018.86858992523 -0.000004165939 -1018.86859030241 -0.000000377187 -1018.86859149601 -0.000001193599 -1018.86882689865 -0.000235402635 -1018.86884362808 -0.000016729432 -1018.86884358085 0.000000047227 -1018.86884364201 -0.000000061156 -1018.86884364437 -0.000000002365 -1018.86884364458 -0.000000000205 -1018.86884364464 -0.000000000065 -1018.86884364470 -0.000000000059 -1018.86884364 13 1.013549485761e+03 -6.629183672472e+03 2.466629733370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.706409 -14.012071 -9.948974 -9.937300 -9.931579 -9.918630 -9.917664 -9.907582 -9.907335 -9.907175 -9.907070 -9.905845 -9.905746 -9.902165 -9.900156 -9.898946 -9.898171 -9.896875 -9.895507 -9.892985 -9.891998 -9.891696 -9.891304 -9.890072 -9.884443 -0.884525 -0.848959 -0.782157 -0.780233 -0.752331 -0.729088 -0.710683 -0.698754 -0.687512 -0.671440 -0.659429 -0.638657 -0.636005 -0.596487 -0.577780 -0.562558 -0.554730 -0.541612 -0.533153 -0.517518 -0.503358 -0.485098 -0.472951 -0.455889 -0.450881 -0.439691 -0.432416 -0.427571 -0.420145 -0.406304 -0.401823 -0.398878 -0.390140 -0.383796 -0.371674 -0.368867 -0.366960 -0.359178 -0.358712 -0.353111 -0.351507 -0.344241 -0.343392 -0.331095 -0.327788 -0.324835 -0.310396 -0.307302 -0.303346 -0.299070 -0.289502 -0.283667 -0.273567 -0.269153 -0.267237 -0.256542 -0.235024 -0.225613 -0.218806 -0.203241 -0.189494 -0.183777 -0.174335 -0.055072 -0.043324 -0.036761 -0.026788 0.005088 0.043160 0.057029 0.077739 0.080707 0.090216 0.093498 0.102823 0.107020 0.108512 0.115999 0.117476 0.121575 0.129450 0.133728 0.134967 0.140107 0.141683 0.146941 0.148475 0.149443 0.154544 0.157288 0.162210 0.166785 0.173972 0.175068 0.178885 0.182987 0.188799 0.195196 0.197724 0.203574 0.206742 0.209790 0.223963 0.228571 0.233366 0.235748 0.239740 0.246611 0.250324 0.252552 0.256283 0.259763 0.272046 0.278135 0.278959 0.284253 0.291630 0.295729 0.298671 0.309172 0.314590 0.317911 0.324767 0.326431 0.330798 0.338919 0.345632 0.347637 0.355190 0.359214 0.361793 0.365321 0.369524 0.370885 0.374568 0.379110 0.384528 0.389666 0.393305 0.394750 0.398182 0.399510 0.402515 0.406526 0.407878 0.414235 0.417029 0.420639 0.424495 0.430959 0.439249 0.442760 0.443939 0.457547 0.463429 0.468980 0.478519 0.482575 0.487140 0.495890 0.501240 0.517704 0.520512 0.526363 0.538339 0.544286 0.552019 0.560127 0.573087 0.577646 0.590498 0.599729 0.608401 0.616165 0.624970 0.630376 0.637817 0.650911 0.652482 0.668643 0.678572 0.685303 0.697072 0.708305 0.710671 0.721053 0.736976 0.745769 0.762967 0.793568 0.806532 0.820944 0.833274 0.848680 0.865295 0.875059 0.885014 0.907982 0.913032 0.915710 0.929506 0.936793 0.945284 0.960021 0.962823 0.975782 0.986752 0.991936 1.000440 1.016395 1.021823 1.039033 1.041030 1.049957 1.071087 1.073470 1.083009 1.101966 1.112031 1.124048 1.128222 1.145915 1.172755 1.181506 1.184422 1.213134 1.215768 1.233237 1.238491 1.248949 1.250455 1.265814 1.282081 1.308219 1.320952 1.335792 1.360382 1.417262 1.435847 1.444515 1.469646 1.497122 1.517487 1.559556 1.602074 1.816996 22.303413 22.360692 22.495845 22.523812 22.561533 22.570880 22.582090 22.588696 22.611600 22.642458 22.653174 22.662705 22.676957 22.698283 22.701126 22.704715 22.713174 22.730114 22.738748 22.785571 22.791092 22.794560 22.843536 31.521344 41.609166 29.117558 22.048268 15.958171 15.958819 15.958165 15.953907 15.954343 15.955353 15.954899 15.956397 15.955267 15.955976 15.954590 15.954205 15.953413 15.952994 15.956584 15.956830 15.952560 15.953893 15.955342 15.954125 15.954738 15.955450 15.953846 2.252265 1.855346 1.498642 1.523365 1.451871 1.480492 1.523889 1.563229 1.571987 1.604737 1.598016 1.634670 1.613919 1.576597 1.462465 1.465222 1.427253 1.487755 1.426402 1.442413 1.458805 1.436420 1.172268 1.166336 1.067701 1.233226 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85943 0.93934 0.93040 1.16340 1.28728 0.98475 0.36731 0.49572 0.30803 1.15935 0.83098 0.81983 0.81702 1.05407 1.02142 0.96958 0.31648 0.27438 0.18448 1.17431 0.81396 0.71658 0.61759 0.84500 0.86996 0.90559 -0.00973 -0.00028 0.19480 1.17437 0.81391 0.71972 0.68099 0.89654 0.90183 0.78534 0.08604 0.17509 0.03857 1.17440 0.81383 0.72536 0.70221 0.88828 0.93326 0.73425 0.10621 0.19640 0.01192 1.17426 0.81417 0.71698 0.66434 0.87614 0.87425 0.91718 0.11265 0.13452 0.20881 1.17425 0.81413 0.72068 0.66683 0.87655 0.89318 0.90628 0.13676 0.18603 0.19470 1.17435 0.81365 0.74905 0.45922 0.89727 0.89656 0.79691 -0.11881 -0.00703 0.15034 1.17436 0.81381 0.74896 0.43749 0.81149 0.86364 0.91688 0.14889 -0.09740 -0.14833 1.17438 0.81382 0.75112 0.43440 0.90842 0.88838 0.78849 -0.12808 -0.08474 0.14897 1.17433 0.81426 0.73120 0.63587 0.82152 0.88520 0.92008 0.11831 0.11841 0.20391 1.17438 0.81384 0.75212 0.43702 0.80541 0.88905 0.88981 0.10655 -0.08834 -0.06737 1.17423 0.81416 0.72168 0.66570 0.93513 0.86640 0.88628 0.23627 0.09463 0.15041 1.17434 0.81371 0.75061 0.50315 0.90915 0.89844 0.79864 -0.16975 0.00599 0.16009 1.17436 0.81400 0.74796 0.56242 0.91359 0.91595 0.79185 0.05707 0.19801 0.25064 1.17436 0.81402 0.74977 0.55269 0.80868 0.89626 0.91731 0.22306 0.13636 0.12022 1.17435 0.81382 0.75489 0.44188 0.91189 0.90227 0.79528 -0.34131 -0.04315 0.15880 1.17438 0.81402 0.75145 0.55618 0.80804 0.88788 0.91938 0.23770 0.13019 0.12401 1.17437 0.81398 0.75030 0.56739 0.93341 0.89845 0.78405 0.20319 0.13290 0.22925 1.17437 0.81396 0.75381 0.56300 0.94985 0.88596 0.77921 0.19000 0.04624 0.20780 1.17440 0.81413 0.75298 0.53766 0.79536 0.88418 0.92907 0.17351 0.06009 0.14294 1.17441 0.81414 0.75437 0.53756 0.79803 0.90050 0.90731 0.20253 0.15426 0.00000 1.17438 0.81400 0.75159 0.55305 0.92616 0.89773 0.78980 0.17955 0.11515 0.23742 1.17440 0.81409 0.75200 0.54132 0.90634 0.91161 0.78817 -0.01256 0.15537 0.24198 1.17441 0.81414 0.75338 0.53364 0.91258 0.90904 0.78471 0.04734 0.11057 0.20789 0.51627 0.26472 0.51406 0.25375 0.51701 0.27155 0.51202 0.25504 0.51474 0.28630 0.51324 0.25829 0.51118 0.26985 0.50303 0.20050 0.51319 0.27667 0.51575 0.26000 0.51238 0.27096 0.50864 0.23980 0.51719 0.25519 0.51760 0.25107 0.45188 0.16483 0.51627 0.24885 0.51640 0.25111 0.51542 0.19686 0.51615 0.25543 0.51597 0.25555 0.51667 0.24874 0.51672 0.26148 0.51671 0.26042 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.468005 -0.447583 -0.127790 -0.272406 -0.286130 -0.493301 -0.569402 0.188484 0.330220 0.304846 -0.423082 0.287509 -0.544882 0.155635 -0.425845 -0.392716 0.431296 -0.403235 -0.487292 -0.364189 -0.264315 -0.243122 -0.438833 -0.272724 -0.247699 0.219012 0.232191 0.211439 0.232936 0.198951 0.228476 0.218976 0.296467 0.210139 0.224245 0.216666 0.251555 0.227628 0.231333 0.383294 0.234879 0.232491 0.287717 0.228428 0.228483 0.234584 0.221802 0.222871 0.00000 1.51184522e+00 8.71977003e-01 4.74720925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8427 2.2163 1.2066 4.5972 -134.4282 -131.2943 -146.1978 1.3602 -8.9530 1.8586 2.8786 6.0125 -8.8911 1.3602 -8.9530 1.8586 -56.9957 -5.1511 17.4195 7.8447 -16.1727 -20.5056 33.1698 -2.4882 -8.0579 -24.2032 -7902.7588 -2618.6889 -1245.3323 -9.0060 -228.0679 -14.6288 -40.0143 -19.0645 -104.1702 -1643.7229 -1592.7524 -633.6095 0.8789 21.1087 -24.8506 0 -1018.8688436 4.389E-9 4.272E-5 2.1401707,4.4701117,-6.6102824,1.011274,-6.6563045,1.3818207 C01 [X(C23H23N1O1)] 1.5118452 0.871977 0.4747209 @ -0.000219382 -0.000095895 -0.000089803 -0.000093382 0.000026269 -0.000070766 -0.000018379 -0.000002167 -0.000011201 0.000004463 -0.000095738 0.000148891 -0.000036606 0.000026560 0.000151648 0.000032043 -0.000015404 -0.000010614 -0.000033303 -0.000001534 0.000028486 -0.000007736 -0.000077443 0.000016688 0.000001926 0.000068634 -0.000012839 0.000038266 0.000015996 -0.000033780 0.000101420 -0.000039579 -0.000082101 0.000023174 -0.000055842 -0.000040635 0.000028547 0.000036188 0.000048028 -0.000004304 0.000002196 0.000054349 -0.000009924 0.000000949 0.000012087 0.000000020 0.000015055 -0.000008472 0.000021592 0.000007208 -0.000017344 -0.000006683 0.000030259 -0.000013975 -0.000002596 0.000001889 0.000014415 -0.000035985 0.000032865 -0.000029697 0.000000519 -0.000025022 -0.000005811 -0.000001814 0.000014053 0.000022004 -0.000007590 0.000001288 0.000000871 0.000029384 -0.000006358 -0.000003780 -0.000000284 0.000002010 0.000012851 0.000006109 0.000005190 0.000014032 -0.000023477 -0.000008961 -0.000019223 0.000006105 0.000040837 -0.000056987 0.000021351 -0.000005208 0.000006572 -0.000018854 0.000011495 -0.000017920 0.000002631 -0.000002748 -0.000000859 -0.000011350 -0.000011072 0.000007815 0.000025479 0.000045045 -0.000000066 -0.000016333 0.000011486 0.000012535 -0.000011198 -0.000012269 0.000002684 -0.000015585 -0.000005119 -0.000012680 -0.000006066 0.000008508 -0.000009482 0.000005163 0.000003529 -0.000003771 -0.000003318 0.000003256 0.000000499 0.000221902 0.000083527 0.000004271 0.000001129 0.000000096 -0.000002174 -0.000001917 -0.000008431 -0.000005932 0.000006698 -0.000017269 0.000001196 0.000008113 0.000001266 0.000001761 -0.000001206 -0.000001824 -0.000003236 0.000001776 -0.000001936 0.000004082 -0.000005982 -0.000001635 -0.000001692 0.000005445 -0.000004197 -0.000000927 306.2521999999998 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259302 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C23H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22380.inp" -scrdir="/scratch/" chk=000259302-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 000259302 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000509 0.000095 0.076189 0.020995 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.118659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.1356429229 296 692 296 88 88 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 0 306.2521999999998 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667360 0.000000 2.507736 2.492040 0.000000 2.978096 1.501624 1.565605 0.000000 1.477358 3.055811 1.553561 2.597361 0.000000 3.127538 3.006520 1.545183 2.590140 2.535547 0.000000 3.883253 4.475320 2.510583 3.916131 3.022662 1.540907 0.000000 2.442215 4.402532 2.557791 3.955360 1.528940 2.900290 2.568213 0.000000 3.537693 2.510637 2.580081 1.535964 3.096427 3.955924 5.072239 4.541013 0.000000 3.462364 4.934618 2.882836 4.426128 2.563234 2.552048 1.526773 1.405685 5.295986 0.000000 3.696091 1.485684 3.839366 2.523979 4.268651 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5.074513 7.145362 5.187051 6.704442 4.387398 5.004291 3.835215 2.859149 7.323312 2.465585 8.502814 8.187958 8.584702 2.482561 1.391247 7.398126 1.433785 8.988527 0.000000 3.135440 5.641266 4.464805 5.408777 2.945814 5.222005 5.091011 2.523990 5.399602 3.794580 6.551910 5.692411 6.037089 1.436427 4.272742 5.688526 2.474771 6.199362 3.782315 0.000000 5.467811 4.975809 4.420547 3.854047 4.698202 5.892718 6.632902 5.842095 2.465846 6.646263 5.094676 2.841213 4.362726 6.443043 7.834853 1.409407 7.672733 2.438431 8.279367 6.201070 0.000000 5.658060 5.158048 5.170130 4.382518 5.220910 6.668672 7.548853 6.486287 2.847394 7.467179 4.923316 2.464971 3.854688 6.946054 8.689607 2.441317 8.259432 1.409793 9.033967 6.437267 1.414635 0.000000 5.449041 7.960808 6.329697 7.632855 5.049453 6.615246 5.823235 3.811988 7.858740 4.297912 9.083114 8.386031 8.768945 2.492055 3.767435 7.938077 1.433857 8.912589 2.501042 2.835847 8.496689 8.964593 0.000000 4.429833 6.969911 5.854883 6.774239 4.342262 6.584819 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3.074041 4.122944 4.159093 4.833746 2.727223 3.887832 4.363662 5.096019 4.038451 5.068273 2.392227 3.819861 0.000000 2.757345 2.785926 2.183699 2.945518 2.717289 1.107692 2.172445 3.088154 4.356528 2.884604 4.228412 5.211437 5.089934 4.401135 4.116092 5.177536 5.302428 6.543294 5.161806 5.196003 6.517424 7.110057 6.641876 6.528028 7.165297 3.072286 3.304288 3.776505 0.000000 4.061584 3.218389 2.200267 2.751343 3.507740 1.109075 2.184837 3.972923 4.191078 3.500693 4.565086 5.342195 5.535268 5.417105 4.704051 4.704170 6.266723 6.613038 5.941885 6.293888 6.112514 6.948520 7.675075 7.665528 8.281226 2.576993 2.487382 4.332014 1.795669 0.000000 4.572522 5.106413 3.479470 4.760623 3.953134 2.189424 1.107251 3.370434 6.036778 2.161084 6.580859 7.157492 7.346576 4.561366 2.700436 6.386953 4.840997 8.353151 4.055407 5.828323 7.705331 8.601141 6.246719 7.003450 7.189492 3.694101 4.863017 4.915368 2.463026 2.577810 0.000000 4.690097 5.037364 2.847609 4.189085 3.591792 2.175214 1.111377 3.187151 5.211388 2.163779 6.469496 6.506666 7.049605 4.446398 2.926589 5.204450 4.860713 7.542333 4.215858 5.652446 6.458421 7.532224 6.268696 6.865949 7.135278 2.521859 4.179389 4.265686 3.080229 2.444037 1.772141 0.000000 3.127004 1.028636 2.779866 2.091154 3.528143 2.730186 4.242972 4.656776 3.388770 4.927617 2.100538 3.854174 3.359027 5.857269 6.288790 4.599101 7.055082 5.270833 7.214501 6.184627 5.838343 6.120295 8.278705 7.528826 8.488393 3.744476 2.373100 4.215665 2.331971 2.751053 4.679804 4.863054 0.000000 4.656525 2.168097 4.293230 2.798894 5.008654 4.889959 6.402639 6.454463 3.027768 7.002059 1.114176 2.806174 2.182577 7.502189 8.429657 4.248860 8.863985 3.949685 9.248620 7.461051 5.079699 4.961426 9.963450 8.725016 9.909298 4.945566 2.847589 5.177540 4.795957 4.739127 7.022676 6.775866 2.567728 0.000000 4.030883 2.108156 4.588167 3.447757 4.886051 4.981632 6.455339 6.224469 3.909671 6.859373 1.104729 3.474064 2.189604 7.123227 8.218962 5.310675 8.459200 4.677342 8.922928 6.990518 6.164566 5.902972 9.472527 8.176415 9.357078 5.510654 3.881204 5.224434 4.503335 5.081882 6.945873 7.092468 2.360191 1.795368 0.000000 4.746244 3.414956 5.295604 4.006607 5.345121 6.298993 7.659800 6.838554 3.405703 7.793792 2.181978 2.167666 1.105811 7.478725 9.168493 4.563158 8.922137 2.693596 9.662938 6.962733 4.838542 4.073426 9.741170 7.984836 9.339055 5.929262 4.573637 5.133251 6.128314 6.517987 8.418988 8.115492 4.231554 2.492017 2.558109 0.000000 3.136186 2.712672 4.317041 3.442017 3.969844 5.300669 6.520592 5.366298 3.111435 6.422518 2.164995 2.170585 1.107662 5.883029 7.728462 4.379618 7.309427 3.052310 8.111039 5.335007 4.879669 4.339888 8.088074 6.360243 7.690701 5.096623 4.345122 3.846195 5.006141 5.785771 7.265407 7.120394 3.594661 3.088107 2.472240 1.783828 0.000000 5.545499 6.942039 4.904360 6.438838 4.744919 4.190366 2.704410 3.440106 7.379246 2.184160 8.413483 8.468122 8.843522 3.934848 1.097581 7.457595 3.447180 9.451826 2.160158 5.370069 8.561602 9.500463 4.657848 6.181769 5.889285 4.834719 6.749261 5.451286 4.487423 4.844432 2.504244 2.911079 6.755196 8.988129 8.834737 9.949148 8.575465 0.000000 4.791231 4.190869 2.891744 2.724646 3.695977 4.154457 4.780420 4.664223 2.179606 5.088733 4.850237 3.441877 4.731028 5.620528 6.292251 1.096686 6.734696 3.900196 7.003958 5.870437 2.166230 3.430559 7.819138 7.070736 7.966662 2.188639 2.735018 3.281449 4.995402 4.246668 5.821481 4.451573 4.786790 4.826541 5.917574 5.516342 5.234355 6.849220 0.000000 1.028713 1.695708 2.408645 2.360169 2.009731 3.014284 4.126061 3.237568 3.062692 4.067247 2.702980 3.293105 2.936985 4.089340 5.382998 4.239456 5.421571 4.553438 5.944243 4.115985 5.280388 5.409763 6.467018 5.404823 6.467810 3.444027 3.364532 2.591982 2.589087 3.738402 4.786305 4.890435 2.223925 3.670384 3.040635 3.992687 2.542246 6.152176 4.614435 0.000000 5.515329 4.889305 5.804592 4.761062 5.656603 7.181217 8.287662 7.063385 3.440261 8.177391 4.151758 2.171727 2.738124 7.453744 9.465427 3.900743 8.866418 1.097211 9.767640 6.724672 3.433791 2.174591 9.504358 7.553461 8.934025 6.062166 5.368606 4.970713 7.303357 7.511182 9.241348 8.534749 5.881426 4.338676 4.858271 2.485304 3.118877 10.338969 4.997273 5.108511 0.000000 6.140330 8.219109 6.248061 7.779029 5.484030 5.979117 4.705453 3.955905 8.402884 3.461666 9.585874 9.276420 9.676433 3.474508 2.166097 8.426322 2.187953 10.050711 1.096783 4.659208 9.275481 10.053824 2.727218 4.909564 4.117839 6.196226 8.351116 5.905298 6.128083 6.863802 4.766992 4.999502 8.249053 10.330006 9.983486 10.752154 9.184099 2.498010 7.987985 7.016331 10.825887 0.000000 2.525310 4.891077 4.074065 4.743135 2.559160 5.025267 5.216874 2.750763 4.593822 4.145279 5.649002 4.715623 5.014211 2.186608 4.916216 5.021367 3.464599 5.212496 4.662186 1.093351 5.496240 5.579473 3.928118 2.162070 3.447114 4.465355 5.805390 2.174290 4.961523 6.045985 6.027319 5.798001 5.548345 6.570126 6.101897 5.904772 4.292583 5.995653 5.375981 3.398344 5.685509 5.615249 0.000000 6.328111 5.952246 5.096264 4.717254 5.397837 6.520952 7.085712 6.363952 3.454567 7.079046 6.149281 3.936618 5.457994 6.903625 8.159862 2.175387 8.014642 3.434869 8.569644 6.719726 1.095458 2.183012 8.791345 7.624168 8.620529 4.494787 4.886520 4.555105 7.254549 6.706676 8.169172 6.760113 6.763720 6.080534 7.230216 5.911363 5.958635 8.841413 2.491188 6.224998 4.344062 9.504752 6.135912 0.000000 6.618219 6.222483 6.227049 5.478067 6.193644 7.738577 8.564063 7.391282 3.942961 8.410659 5.895571 3.455344 4.727572 7.722221 9.577417 3.437199 8.992024 2.178235 9.832934 7.102365 2.183455 1.095586 9.581466 7.841950 9.073676 6.027890 5.894446 5.265996 8.186056 8.027252 9.630849 8.512419 7.194217 5.904757 6.830309 4.774522 5.160495 10.409826 4.337884 6.419073 2.507261 10.821837 6.266260 2.521034 0.000000 6.451882 8.933096 7.217680 8.586151 6.022267 7.371979 6.419539 4.685182 8.868532 4.927975 10.101423 9.449125 9.839071 3.478942 4.106015 8.897903 2.184184 9.981045 2.720918 3.932819 9.464787 9.988520 1.097031 3.446017 2.169637 7.235789 9.379154 6.118100 7.411292 8.399875 6.720023 6.808445 9.189513 10.970769 10.475870 10.821993 9.164250 4.811439 8.703489 7.462315 10.588613 2.485918 5.024913 9.699058 10.591516 0.000000 4.889316 7.336674 6.489557 7.216851 4.966950 7.345484 7.249216 4.684223 6.914194 5.910287 7.972817 6.866596 7.151626 3.457832 6.179990 7.151317 3.936175 7.030976 5.369614 2.162964 7.314152 7.247649 3.432735 1.095914 2.189060 6.743865 8.270411 4.522789 7.249541 8.407652 7.954810 7.786576 7.982875 8.923270 8.331193 7.878781 6.311154 7.259758 7.504640 5.787571 7.296066 5.987560 2.489265 7.769654 7.655228 4.346311 0.000000 6.453967 9.052638 7.748138 8.824793 6.297461 8.288890 7.729402 5.408670 8.759631 6.215553 9.940392 8.989164 9.333659 3.961785 5.888847 8.846736 3.456305 9.260824 4.665606 3.443801 9.126883 9.324360 2.167526 2.192481 1.095877 7.865009 9.784915 6.075589 8.240884 9.376824 8.240683 8.197786 9.527224 10.882339 10.288409 10.165419 8.527942 6.816970 8.938958 7.463861 9.654859 4.823875 4.344385 9.417539 9.753627 2.507358 2.515591 0.000000 C23H23NO 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 0 306.2521999999998 AuxInfo=1/0/N:25,22,24,21,23,18,20,16,19,15,7,6,13,11,17,12,10,14,9,3,8,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:48ONCCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s6;s5;s4;s7s8;s2;s9;s11s12;s8;s10;s9;s14;s12;s15s17;s14;s16;s18s21;s17;s20;s23s24;s3;s4;s5;s6;s6;s7;s7;s2;s11;s11;s13;s13;s15;s16;s1;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700434 0.1481352 0.1277272 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= 19306 NPrTT= 98497 LenC2= 16965 LenP2D= 53256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1018.50728681654 -1018.61842133803 -0.111134521483 -1018.83474369237 -0.216322354343 -1018.85415828169 -0.019414589320 -1018.86675341684 -0.012595135156 -1018.86845509848 -0.001701681637 -1018.86856921257 -0.000114114088 -1018.86859118089 -0.000021968322 -1018.86885984123 -0.000268660334 -1018.86888294801 -0.000023106782 -1018.86887435201 0.000008595994 -1018.86888460068 -0.000010248667 -1018.86888488292 -0.000000282243 -1018.86888488567 -0.000000002745 -1018.86888488584 -0.000000000173 -1018.86888488587 -0.000000000028 -1018.86888488593 -0.000000000061 -1018.86888489 17 1.013549157059e+03 -6.629182962083e+03 2.466629277215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 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= 939523316 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.47D+02 1.43D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.35D+02 2.42D+00. 144 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.00D-01 6.84D-02. 144 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.50D-04 1.22D-03. 92 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.44D-08 1.62D-05. 6 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.85D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.64D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-15 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.997 -3.057 283.448 15.161 -17.591 191.879 460.895 -19.156 584.090 45.011 -67.432 374.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9409S 2018-02-21T07:15:18.000+01:00 -18.70641 -14.01208 -9.94897 -9.93731 -9.93158 -9.91863 -9.91766 -9.90759 -9.90734 -9.90718 -9.90708 -9.90585 -9.90575 -9.90218 -9.90017 -9.89895 -9.89817 -9.89687 -9.89551 -9.89299 -9.89201 -9.89170 -9.89131 -9.89008 -9.88445 -0.88453 -0.84897 -0.78216 -0.78024 -0.75233 -0.72909 -0.71068 -0.69875 -0.68751 -0.67144 -0.65943 -0.63866 -0.63601 -0.59649 -0.57778 -0.56256 -0.55473 -0.54162 -0.53316 -0.51752 -0.50336 -0.48510 -0.47296 -0.45590 -0.45089 -0.43969 -0.43242 -0.42757 -0.42015 -0.40631 -0.40182 -0.39888 -0.39014 -0.38380 -0.37167 -0.36887 -0.36696 -0.35918 -0.35871 -0.35311 -0.35151 -0.34424 -0.34339 -0.33110 -0.32779 -0.32484 -0.31040 -0.30730 -0.30335 -0.29907 -0.28951 -0.28367 -0.27357 -0.26916 -0.26724 -0.25654 -0.23503 -0.22561 -0.21881 -0.20324 -0.18950 -0.18378 -0.17434 -0.05508 -0.04332 -0.03676 -0.02679 0.00509 0.04316 0.05703 0.07773 0.08070 0.09021 0.09349 0.10282 0.10701 0.10851 0.11598 0.11746 0.12156 0.12945 0.13372 0.13496 0.14010 0.14168 0.14694 0.14847 0.14944 0.15455 0.15729 0.16221 0.16678 0.17397 0.17506 0.17888 0.18299 0.18879 0.19519 0.19772 0.20357 0.20674 0.20979 0.22396 0.22856 0.23335 0.23574 0.23973 0.24660 0.25032 0.25254 0.25627 0.25975 0.27203 0.27811 0.27895 0.28417 0.29161 0.29572 0.29864 0.30912 0.31458 0.31791 0.32476 0.32641 0.33079 0.33891 0.34563 0.34763 0.35518 0.35919 0.36178 0.36531 0.36952 0.37088 0.37456 0.37911 0.38451 0.38966 0.39331 0.39475 0.39814 0.39951 0.40250 0.40650 0.40785 0.41424 0.41699 0.42064 0.42449 0.43095 0.43924 0.44275 0.44393 0.45755 0.46342 0.46897 0.47852 0.48257 0.48714 0.49588 0.50123 0.51769 0.52052 0.52635 0.53835 0.54430 0.55201 0.56013 0.57310 0.57766 0.59050 0.59974 0.60840 0.61617 0.62497 0.63037 0.63781 0.65092 0.65250 0.66865 0.67859 0.68530 0.69706 0.70830 0.71067 0.72105 0.73700 0.74576 0.76298 0.79358 0.80655 0.82096 0.83326 0.84868 0.86528 0.87506 0.88501 0.90798 0.91302 0.91571 0.92950 0.93680 0.94529 0.96002 0.96278 0.97576 0.98675 0.99189 1.00044 1.01635 1.02183 1.03902 1.04105 1.04996 1.07110 1.07346 1.08301 1.10196 1.11203 1.12403 1.12821 1.14588 1.17274 1.18148 1.18440 1.21310 1.21576 1.23323 1.23847 1.24896 1.25045 1.26581 1.28204 1.30820 1.32095 1.33576 1.36039 1.41725 1.43585 1.44451 1.46965 1.49714 1.51748 1.55953 1.60207 1.81700 22.30341 22.36069 22.49584 22.52380 22.56153 22.57088 22.58208 22.58869 22.61159 22.64246 22.65317 22.66270 22.67695 22.69828 22.70112 22.70471 22.71317 22.73011 22.73875 22.78556 22.79109 22.79456 22.84353 31.52133 41.60916 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.468055 -0.447731 -0.127761 -0.272307 -0.286128 -0.493346 -0.569206 0.188483 0.330249 0.304711 -0.423138 0.287714 -0.544867 0.155557 -0.425867 -0.392867 0.431282 -0.403199 -0.487202 -0.364113 -0.264354 -0.243124 -0.438824 -0.272766 -0.247674 0.218971 0.232163 0.211401 0.232933 0.198932 0.228472 0.218968 0.296516 0.210163 0.224257 0.216675 0.251547 0.227647 0.231359 0.383311 0.234871 0.232476 0.287690 0.228438 0.228486 0.234578 0.221821 0.222859 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.084745 -0.151215 0.091211 -0.040144 -0.074728 -0.061481 -0.121766 0.188483 0.330249 0.304711 0.011282 0.287714 -0.076645 0.155557 -0.198220 -0.161509 0.431282 -0.168329 -0.254726 -0.076423 -0.035916 -0.014638 -0.204246 -0.050945 -0.024815 0.00000 -1.51509372e+00 -8.96836032e-01 4.14191357e-01 2.78996970e+02 -3.05734562e+00 2.83448344e+02 1.51608138e+01 -1.75905350e+01 1.91879081e+02 -8.6586 -0.0010 -0.0006 0.0005 6.1885 8.6856 29.5770 35.2449 40.4885 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 29.4948 35.2027 40.3664 74.8048 94.7779 118.6249 128.5365 157.4141 183.3150 208.4791 224.0707 233.6776 263.7307 280.1029 310.5289 337.0662 355.4426 375.4348 391.4757 414.9527 425.8078 447.5775 458.8815 466.3734 477.9570 497.2866 515.4725 526.3688 548.0831 568.5886 582.9325 615.5123 634.1572 660.9080 690.4693 694.2127 718.9526 746.3592 751.5024 753.1273 758.4514 790.1783 797.4225 806.9355 821.8598 833.6294 856.0123 867.9992 876.9791 883.8278 894.5447 920.9539 928.2028 950.7419 954.2936 958.3017 972.1087 973.5774 987.0847 988.2824 998.1260 1011.0212 1031.5965 1038.2148 1045.0644 1058.0234 1071.8441 1086.3385 1112.6948 1122.1707 1133.1842 1152.3923 1164.1331 1171.5056 1175.7855 1187.5643 1193.2963 1195.6303 1201.8269 1215.1763 1220.5429 1232.3642 1235.9164 1255.7021 1258.6301 1276.1834 1292.0749 1299.8405 1310.5370 1313.1238 1328.1155 1340.1736 1344.6953 1360.2962 1364.5015 1375.0371 1385.5697 1407.3420 1423.3759 1429.0452 1430.8458 1441.3517 1449.7804 1454.2319 1465.7590 1470.4586 1477.2420 1489.1099 1507.5779 1523.0829 1582.0570 1590.4697 1605.6524 1615.6354 1633.4405 2854.0196 2878.4118 2921.8370 2933.1953 2948.0167 2968.7687 2982.8665 2985.5244 3013.7225 3034.5146 3045.4779 3050.2419 3107.1633 3115.1117 3115.4320 3119.7553 3130.6476 3135.0546 3139.5401 3151.0412 3161.2659 3170.2008 3449.5106 4.5376 4.4263 4.9155 5.1541 4.4130 4.3254 3.5953 3.7163 3.6523 3.2225 2.9809 4.1223 3.9764 3.0368 3.2452 3.0750 3.9088 4.1465 4.5870 3.6215 3.0038 3.7432 3.7758 3.4226 3.5476 3.0915 5.3205 4.1067 4.0575 3.1245 2.7332 3.3721 4.0292 4.3999 3.5210 4.2101 4.1503 1.4502 2.4525 1.3616 2.6600 2.9003 3.2136 2.6319 1.6624 2.5053 2.0754 2.0348 1.7413 2.2942 2.6365 2.6097 2.1690 1.4073 1.3439 1.2329 2.6829 1.4943 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1.5390 1.6400 1.3535 1.8490 1.4890 1.8054 1.3715 2.1281 1.1059 1.0701 0.9755 0.8737 1.2300 1.1094 1.3578 1.3917 1.2402 1.7236 1.3681 1.8492 1.1543 1.4034 1.6114 1.2567 1.3863 1.2523 1.3388 1.6929 1.6034 1.5624 1.6075 2.3607 2.4673 3.1776 3.6033 4.1333 3.8798 1.7060 2.8415 1.3980 1.5062 1.3896 2.6746 1.4374 3.0555 2.3221 2.7096 11.6149 10.2779 8.8282 9.8538 10.4877 5.1545 5.2677 5.3856 5.4835 5.4547 5.5065 5.5649 5.6878 5.8538 5.9782 5.9999 5.9997 6.1781 6.2114 6.2107 6.2444 6.2954 6.3527 6.3467 6.4131 6.4798 6.4957 7.5327 0.3065 0.0308 1.1433 3.3316 2.8063 0.8354 0.5900 3.1114 1.9146 0.3054 1.2209 2.0051 4.3345 1.6068 1.6370 4.0084 1.7129 2.1470 2.8577 2.2657 3.5260 8.6024 5.2920 0.1411 9.1974 0.2362 1.9732 1.1125 2.8351 8.5729 10.3479 8.5652 1.1160 2.7484 4.2186 6.3399 3.2120 111.0704 5.1252 25.0478 10.4889 22.2083 3.7735 1.9432 18.7781 46.1611 13.0612 1.8202 2.4978 10.6845 21.1614 6.9353 11.7855 2.7350 2.8092 68.5475 8.3947 3.1321 0.2031 0.5245 29.6278 4.7415 9.1759 9.1809 6.0769 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