Gaussian 09 GINC-KIMIK2024 CBGUSER 000043643 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8951.inp" -scrdir="/scratch/" chk=000043643.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043643 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 17 20 12 8 10 36 12 13 42 6 7 26 27 8 28 29 9 30 31 32 33 11 34 35 12 37 38 39 40 41 14 15 16 19 18 43 17 44 18 45 46 47 48 21 22 23 49 24 50 25 51 25 52 53 1.3611 1.3847 1.227 1.4592 1.4557 1.02 1.3934 1.4153 1.0165 1.5321 1.5303 1.0971 1.0971 1.5284 1.0977 1.0979 1.5294 1.0966 1.0967 1.0967 1.0965 1.5204 1.0963 1.0962 1.5189 1.0962 1.0964 1.0946 1.0945 1.0947 1.3949 1.395 1.3949 1.4943 1.395 1.08 1.3949 1.0874 1.3951 1.0868 1.0952 1.095 1.0957 1.3949 1.3949 1.3951 1.0867 1.395 1.0864 1.395 1.0861 1.3951 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 10 12 12 13 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 3 3 3 6 6 32 7 7 7 11 11 34 3 3 3 12 12 37 9 9 9 39 39 40 2 2 4 4 4 14 13 13 16 13 13 18 14 14 17 1 1 16 15 15 17 14 14 14 46 46 47 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 10 36 36 13 42 42 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 37 38 37 38 38 39 40 41 40 41 41 4 10 10 14 15 15 16 19 19 18 43 43 17 44 44 16 18 18 17 45 45 46 47 48 47 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 117.6992 110.8607 109.3687 109.5562 127.6071 116.5709 115.822 113.4216 108.8234 109.1517 109.2973 109.1726 106.759 113.2756 108.9298 108.7308 109.4902 109.4826 106.7188 111.203 109.4408 109.5636 109.8465 109.5351 107.1633 110.1436 110.328 110.055 109.2323 109.1057 107.9323 111.492 109.8752 109.8576 109.1971 109.0915 107.2254 109.4328 110.6341 110.9464 108.151 108.4587 109.1464 111.0054 110.2599 110.9882 108.0815 108.3116 108.0885 127.149 122.6162 110.2341 120.8553 119.13 120.0147 119.999 121.1521 118.8489 119.9827 124.7664 115.2509 119.9981 119.3855 120.5999 120.0148 119.9823 120.0029 120.0027 119.7551 120.2423 110.5808 110.5843 111.8213 109.5582 107.0576 107.1083 119.9937 120.0013 120.005 119.9973 121.543 118.446 119.9961 120.3072 119.6967 120.0077 120.0111 119.9805 120.0095 119.999 119.9916 119.9845 120.0124 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 10 10 10 36 36 36 8 8 8 36 36 36 13 13 42 42 12 12 42 42 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 3 3 37 37 38 38 4 4 15 15 4 4 14 14 13 13 19 19 13 13 13 16 16 16 13 13 43 43 14 14 44 44 1 1 16 16 1 1 22 22 1 1 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 52 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 18 21 22 6 32 33 6 32 33 12 37 38 12 37 38 2 10 2 10 14 15 14 15 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 3 32 33 3 32 33 3 32 33 11 34 35 11 34 35 11 34 35 39 40 41 39 40 41 39 40 41 2 4 2 4 2 4 16 19 16 19 18 43 18 43 17 44 17 44 46 47 48 46 47 48 17 45 17 45 1 18 1 18 15 45 15 45 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 53 -45.0191 134.9958 -44.9936 134.9885 -179.047 -58.3796 60.6184 -58.1387 62.5288 -178.4732 -179.7001 -60.633 60.6595 59.5025 178.5696 -60.138 -0.292 -179.9969 179.7804 0.0754 -179.9761 -0.0071 -0.048 179.921 -178.9265 58.9667 -56.9728 59.1923 -62.9145 -178.854 -56.9673 -179.0741 64.9864 -177.0465 61.4135 -55.8149 -55.4299 -176.9699 65.8016 61.0059 -60.5341 -177.7626 179.7327 58.4093 -59.3622 -58.4736 -179.7969 62.4315 58.1999 -63.1234 179.1051 -178.699 60.095 -57.6382 -57.3961 -178.602 63.6647 60.0527 -61.1532 -178.8865 60.3019 -179.9545 -60.2133 -178.098 -58.3544 61.3868 -61.2047 58.5389 178.2801 0.2884 -179.9908 -120.3032 59.4176 121.4474 -58.8318 179.9882 0.0375 0.0194 -179.9313 179.99 0.001 -0.0407 179.9703 0.01 -178.5211 179.9619 1.4307 -60.6199 60.9134 -179.8201 119.4288 -119.0378 0.2286 0.0325 -179.9658 -179.9775 0.0241 179.9967 -0.0182 -1.4903 178.4949 179.9821 -0.0196 -0.0031 179.9953 179.969 -1.3987 -0.013 178.6192 -179.9788 -0.0018 0.0033 179.9802 -0.0018 179.7062 -178.6761 1.0319 0.0213 -179.9928 -179.9557 0.0301 0.0264 179.9315 -179.6817 0.2233 -0.0362 -179.9412 179.978 0.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 14278 LenP2D= 43688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00344 0.00369 0.00372 0.00377 0.00494 0.00559 0.00840 0.00888 0.01312 0.01604 0.01623 0.01632 0.01833 0.01979 0.01988 0.02142 0.02143 0.02153 0.02154 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02159 0.02164 0.02173 0.02202 0.02335 0.02888 0.03447 0.03469 0.03502 0.03542 0.03747 0.04441 0.04809 0.04811 0.04830 0.04871 0.05380 0.05542 0.05596 0.05617 0.06559 0.07038 0.07269 0.08366 0.08425 0.08440 0.08453 0.09094 0.09495 0.12025 0.12242 0.12272 0.12273 0.12297 0.12761 0.13677 0.14714 0.15846 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16020 0.16025 0.16083 0.16174 0.21466 0.21887 0.21912 0.21946 0.21961 0.21993 0.22080 0.22177 0.22353 0.22705 0.23018 0.23415 0.23887 0.24057 0.24636 0.24802 0.24945 0.25032 0.25842 0.29264 0.29426 0.29505 0.29746 0.30402 0.30745 0.33111 0.33711 0.33923 0.33940 0.33997 0.34011 0.34022 0.34047 0.34058 0.34079 0.34097 0.34105 0.34168 0.34212 0.34229 0.34268 0.34279 0.34287 0.34662 0.34807 0.35110 0.35166 0.35219 0.35246 0.35266 0.35268 0.35459 0.35752 0.36260 0.37401 0.37669 0.42077 0.42277 0.42444 0.42758 0.44277 0.44935 0.45459 0.46035 0.46272 0.46453 0.46464 0.46472 0.46529 0.46714 0.48338 0.49437 0.50530 0.54397 0.89617 RFO step: Lambda=-1.88192331D-08. 1 2 0.00151294 0.00000092 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.68208 2.67869 2.39625 2.78462 2.76405 1.94793 2.62664 2.69715 1.93153 2.91943 2.92021 2.09833 2.09815 2.91114 2.09245 2.09904 2.92121 2.09798 2.09761 2.12093 2.09703 2.91781 2.09647 2.09639 2.90799 2.10000 2.12413 2.09094 2.08938 2.09093 2.70440 2.68281 2.66760 2.87351 2.66114 2.06190 2.67119 2.06913 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1.91197 1.85442 1.91491 1.93062 1.96989 1.93128 1.86017 1.85528 1.93696 1.94689 1.93704 1.88130 1.87757 1.88127 2.17647 2.11506 1.99114 2.05278 2.13234 2.09805 2.07300 2.11741 2.09273 2.09658 2.07735 2.10922 2.10537 2.08471 2.09303 2.14243 2.03499 2.10226 2.09105 2.11034 2.08179 1.95709 1.95699 1.93180 1.88175 1.86528 1.86611 2.14901 2.01981 2.11183 2.07661 2.10115 2.10532 2.08274 2.07587 2.12457 2.10700 2.08090 2.09524 2.10258 2.08470 2.09591 2.08555 2.09850 2.09912 -0.68804 2.54313 -0.57930 2.63815 -3.12021 -0.97818 1.06881 -0.87352 1.26851 -2.96768 2.79180 -1.35590 0.72022 0.51670 2.65219 -1.55487 -0.05947 3.04788 3.08577 -0.09006 -3.11877 0.01789 0.01917 -3.12736 -3.13862 1.02249 -1.01471 1.01758 -1.10449 3.14149 -1.00816 -3.13023 1.11575 -3.13608 1.01758 -1.00569 -1.00765 -3.13717 1.12274 1.01370 -1.11582 -3.13910 3.13961 0.96694 -1.05512 -1.00645 3.10406 1.08200 1.01496 -1.15771 3.10342 -3.13950 1.01219 -1.00764 -1.00860 -3.14009 1.12326 1.01207 -1.11942 -3.13925 1.04308 3.14123 -1.04380 -3.11241 -1.01427 1.08389 -1.08485 1.01330 3.11146 -0.53457 2.63993 -2.66966 0.50484 1.60357 -1.50511 3.13894 0.00700 0.00218 -3.12975 3.14072 0.00729 -0.00593 -3.13936 0.00617 -3.12259 3.13824 0.00948 -1.06659 1.05333 3.13546 2.08477 -2.07849 0.00363 0.00132 3.13954 3.13460 -0.01036 -3.05955 -0.01088 0.06915 3.11782 3.06126 -0.07702 0.00705 -3.13123 -3.07334 0.05276 -0.01148 3.11462 3.07559 -0.06224 0.00811 -3.12972 0.00488 3.13620 -3.12118 0.01014 0.00195 3.14151 3.13967 -0.00395 0.00494 3.14020 -3.12630 0.00896 -0.00840 3.13953 3.13524 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005250 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.297689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 17 20 12 8 10 36 12 13 42 6 7 26 27 8 28 29 9 30 31 32 33 11 34 35 12 37 38 39 40 41 14 15 16 19 18 43 17 44 18 45 46 47 48 21 22 23 49 24 50 25 51 25 52 53 1.4193 1.4175 1.268 1.4736 1.4627 1.0308 1.39 1.4273 1.0221 1.5449 1.5453 1.1104 1.1103 1.5405 1.1073 1.1108 1.5458 1.1102 1.11 1.1223 1.1097 1.544 1.1094 1.1094 1.5388 1.1113 1.124 1.1065 1.1057 1.1065 1.4311 1.4197 1.4116 1.5206 1.4082 1.0911 1.4135 1.0949 1.4085 1.0937 1.1089 1.1088 1.1019 1.4151 1.4128 1.4129 1.0944 1.4116 1.0941 1.4146 1.0958 1.4152 1.0956 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 10 12 12 13 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 3 3 3 6 6 32 7 7 7 11 11 34 3 3 3 12 12 37 9 9 9 39 39 40 2 2 4 4 4 14 13 13 16 13 13 18 14 14 17 1 1 16 15 15 17 14 14 14 46 46 47 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 10 36 36 13 42 42 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 37 38 37 38 38 39 40 41 40 41 41 4 10 10 14 15 15 16 19 19 18 43 43 17 44 44 16 18 18 17 45 45 46 47 48 47 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 121.1074 115.2463 113.6467 110.3251 129.0706 115.3278 115.6013 113.163 109.3005 109.4998 109.1531 109.1965 106.2967 112.8707 110.1462 109.2652 108.6124 109.1928 106.5522 113.2562 109.3394 109.3517 109.1967 109.2278 106.2278 111.1022 112.3222 108.5638 109.2604 109.1107 106.3248 112.9924 109.145 109.1473 109.5333 109.5485 106.2496 109.7211 110.6188 112.8613 110.6444 106.5862 106.3006 110.9792 111.549 110.984 107.7909 107.5766 107.7892 124.701 121.1867 114.0829 117.6148 122.1754 120.2092 118.7729 121.3196 119.9052 120.1263 119.0179 120.8542 120.6298 119.4487 119.9174 122.751 116.5967 120.4514 119.8075 120.9131 119.2792 112.1349 112.1257 110.6835 107.816 106.8713 106.9209 123.13 115.7241 121.0005 118.9799 120.3841 120.63 119.3307 118.939 121.7299 120.7224 119.2276 120.0474 120.469 119.444 120.0869 119.4935 120.2341 120.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 10 10 10 36 36 36 8 8 8 36 36 36 13 13 42 42 12 12 42 42 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 34 34 34 35 35 35 3 3 37 37 38 38 4 4 15 15 4 4 14 14 13 13 19 19 13 13 13 16 16 16 13 13 43 43 14 14 44 44 1 1 16 16 1 1 22 22 1 1 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 17 17 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 18 21 22 6 32 33 6 32 33 12 37 38 12 37 38 2 10 2 10 14 15 14 15 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 3 32 33 3 32 33 3 32 33 11 34 35 11 34 35 11 34 35 39 40 41 39 40 41 39 40 41 2 4 2 4 2 4 16 19 16 19 18 43 18 43 17 44 17 44 46 47 48 46 47 48 17 45 17 45 1 18 1 18 15 45 15 45 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 -39.4417 145.6952 -33.176 151.1739 -178.7297 -56.0008 61.2842 -49.996 72.7329 -169.9821 159.9003 -77.7529 41.1997 29.5421 151.8888 -89.1585 -3.395 174.647 176.8047 -5.1533 -178.7009 1.0171 1.099 -179.183 -179.8245 58.5934 -58.1298 58.3092 -63.273 180.0039 -57.7581 -179.3402 63.9366 -179.6755 58.3106 -57.6125 -57.7265 -179.7404 64.3364 58.0887 -63.9252 -179.8484 179.9169 55.4383 -60.4224 -57.638 177.8834 62.0227 58.1813 -66.2973 177.842 -179.877 57.9972 -57.73 -57.7834 -179.9092 64.3636 57.991 -64.1348 -179.8621 59.7665 179.9817 -59.8018 -178.3257 -58.1104 62.106 -62.1554 58.0599 178.2763 -30.5667 151.3149 -152.8981 28.9834 91.94 -86.1785 179.8513 0.4057 0.1275 -179.3181 179.9487 0.4113 -0.3404 -179.8779 0.3507 -178.9116 179.8044 0.5421 -61.1038 60.3592 179.656 119.4568 -119.0803 0.2166 0.0738 179.8819 179.6025 -0.5893 -175.2944 -0.6233 3.9644 178.6356 175.3945 -4.4168 0.4058 -179.4055 -176.0852 3.0259 -0.6575 178.4536 176.2157 -3.5695 0.4653 -179.3199 0.2777 179.6898 -178.8311 0.581 0.1116 179.994 179.8906 -0.2269 0.285 179.9196 -179.1223 0.5123 -0.4823 179.8833 179.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9878865 0.0439641 0.0434709 -9.96431 -9.95574 -9.94464 -9.92914 -9.91706 -9.91011 -9.90657 -9.90613 -9.90376 -9.90355 -9.90316 -9.90084 -9.90018 -9.89543 -9.89225 -9.88086 -9.88055 -9.88047 -9.87912 -9.87153 -1.00651 -0.97378 -0.87350 -0.83762 -0.79267 -0.78136 -0.72950 -0.71925 -0.70276 -0.69200 -0.68499 -0.67458 -0.65149 -0.63562 -0.61586 -0.58740 -0.56397 -0.56005 -0.55634 -0.53703 -0.52300 -0.52087 -0.51331 -0.49521 -0.49086 -0.45441 -0.44870 -0.44321 -0.43328 -0.42639 -0.42571 -0.40906 -0.40264 -0.39866 -0.39690 -0.39296 -0.38170 -0.38100 -0.37406 -0.37263 -0.36923 -0.36613 -0.35946 -0.35073 -0.34820 -0.34280 -0.33734 -0.33347 -0.32416 -0.32200 -0.32027 -0.31507 -0.30967 -0.29926 -0.29895 -0.28748 -0.28136 -0.28088 -0.27352 -0.26435 -0.25792 -0.23360 -0.22419 -0.21276 -0.20726 -0.18131 -0.16833 -0.04362 -0.04269 -0.03011 -0.02634 0.00623 0.03885 0.06337 0.08407 0.08732 0.09276 0.09768 0.09904 0.10351 0.10781 0.11360 0.11617 0.12482 0.12804 0.13395 0.13757 0.13849 0.14136 0.14385 0.14730 0.14953 0.15523 0.15681 0.15727 0.16237 0.16452 0.16628 0.17091 0.18492 0.18693 0.18951 0.19336 0.19510 0.19986 0.20443 0.20580 0.21433 0.21684 0.22005 0.22418 0.22672 0.22999 0.23443 0.23735 0.24691 0.24920 0.25198 0.26068 0.26537 0.27268 0.27496 0.27718 0.28157 0.28471 0.28542 0.29058 0.29350 0.30248 0.30593 0.31120 0.31368 0.31766 0.31885 0.32432 0.32949 0.33282 0.34002 0.34313 0.35157 0.35465 0.35889 0.36085 0.36613 0.36741 0.37095 0.37300 0.37737 0.38031 0.38440 0.39131 0.39455 0.40387 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0.24758 0.05260 0.11216 -0.05191 0.44590 -0.43297 1.74323 1.93860 0.72684 0.60837 -2.48723 0.31535 -0.96697 0.06460 0.26292 -0.04483 0.13102 0.35035 -0.26580 0.21077 -2.23505 0.05827 0.02298 -0.20159 -0.08450 0.03522 0.00849 -0.01064 0.15384 -0.00210 -0.00907 0.00107 0.00541 0.00100 0.00032 -0.00010 -0.01706 0.00002 -0.00877 0.00865 0.00160 -0.00076 0.00572 -0.03884 0.00025 -0.00595 -0.00193 0.00011 -0.01677 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4911 -5.1586 1.7634 5.4738 -138.7960 -149.3547 -147.5890 3.8950 6.3396 0.9914 6.4506 -4.1081 -2.3424 3.8950 6.3396 0.9914 -223.6364 16.7935 -6.9762 -47.6057 -75.7145 32.9621 -55.7082 -4.0300 -0.6347 -0.4743 -30275.7883 -1030.2586 -685.4879 367.7795 -26.3964 -33.6448 12.4073 71.4863 30.6432 -5455.1305 -5188.8667 -279.9181 184.7747 39.9554 39.9440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9786953 0.0418185 0.0413339 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= 267 267 268 268 269 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 14051 LenP2D= 42862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.30D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 265 265 265 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1074.97839897318 -1075.02105102885 -0.042652055673 -1075.34272185672 -0.321670827867 -1074.25956671103 1.083155145689 -1075.42826309507 -1.168696384040 -1075.52757693107 -0.099313835998 -1075.52998142421 -0.002404493146 -1075.53031487823 -0.000333454018 -1075.53045912724 -0.000144249008 -1075.53046347530 -0.000004348065 -1075.53050608959 -0.000042614286 -1075.53051179215 -0.000005702564 -1075.53050951506 0.000002277099 -1075.53051220538 -0.000002690328 -1075.53051229314 -0.000000087759 -1075.53051229443 -0.000000001283 -1075.53051229445 -0.000000000019 -1075.53051229453 -0.000000000084 -1075.53051229 18 1.071666929528e+03 -6.380755442799e+03 2.295014449305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. 1.93200372e-01 -2.02956256e+00 6.93772550e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027223729 0.030876548 0.010413925 -0.002776976 0.045140361 -0.011054528 -0.001112231 -0.008119458 -0.007443384 -0.007375499 -0.001128545 0.000666215 -0.004782410 0.003552642 0.000251313 0.004093482 -0.002736307 -0.001424147 -0.003606425 -0.009016106 0.001753405 0.010150024 0.007825574 -0.005491225 0.000172530 0.005775823 -0.000710341 0.003659056 0.011871799 -0.005494757 0.006409557 -0.001983922 -0.000434365 -0.002652501 -0.042404511 0.011533754 0.022534452 0.010745676 -0.005895518 -0.011120625 -0.014620967 0.005774832 -0.011144621 0.021075637 -0.003708229 0.002053285 -0.003745976 0.003753718 0.022380842 -0.007409856 -0.002353451 -0.003793921 0.007233021 -0.000386819 0.000325060 -0.005125709 0.001954720 -0.005561788 -0.007155074 -0.003165444 0.007664145 -0.002819718 -0.015076410 -0.004085991 0.008778152 0.014286082 0.001722105 -0.002489203 -0.006376791 -0.007358463 -0.000466890 0.002045678 -0.011328608 -0.009825196 -0.005566043 0.000524607 -0.006994636 -0.004594338 0.001495650 -0.004033865 0.007401222 -0.003253059 0.002409853 -0.005042050 -0.000731770 0.007161540 0.004545246 0.001171105 0.006648664 0.004482752 -0.000434115 0.003939484 -0.006913760 0.005259562 -0.009649063 0.012996937 -0.002153378 -0.005563547 -0.004227490 -0.001960026 -0.006554511 -0.004146850 -0.000858836 -0.004402125 0.006847358 -0.001597001 0.011882165 -0.000800920 0.002928732 -0.006490856 -0.003216845 -0.002886498 -0.011167349 0.013638007 0.001311956 0.005983944 0.004129418 0.008007150 -0.001932062 -0.000331444 0.000418097 0.003716780 -0.006280263 0.002727504 -0.004266707 0.001257090 0.011365037 -0.002961727 -0.000354236 -0.004163205 -0.002489762 -0.000043483 -0.002942162 0.004244052 -0.001385112 0.005349066 -0.007068995 -0.003742920 0.006311223 -0.004144295 0.006245760 -0.003271609 -0.001382995 0.000716945 0.006477801 0.002243689 0.000624496 0.001696674 0.003702854 0.005113613 0.001775987 -0.002259310 -0.005676933 -0.005265534 -0.000359264 0.003487302 -0.004543707 -0.004039749 -0.002581691 0.045140361 0.008777331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.55896502122 -1075.55897941882 -0.000014397602 -1075.55897911214 0.000000306684 -1075.55897949507 -0.000000382934 -1075.55897950922 -0.000000014152 -1075.55897951382 -0.000000004600 -1075.55897951414 -0.000000000317 -1075.55897951416 -0.000000000022 -1075.55897951415 0.000000000015 -1075.55897951 9 1.070019649622e+03 -6.303600171597e+03 2.257360149000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801172 -18.747289 -14.051394 -13.974113 -10.013030 -9.969936 -9.966779 -9.956322 -9.937389 -9.930770 -9.914425 -9.914295 -9.913379 -9.912628 -9.912351 -9.910869 -9.908312 -9.907103 -9.907086 -9.905230 -9.886357 -9.885863 -9.885814 -9.883713 -9.877114 -0.981552 -0.960261 -0.872806 -0.821201 -0.787605 -0.775196 -0.722216 -0.716908 -0.698882 -0.686997 -0.681479 -0.670775 -0.649407 -0.636339 -0.612379 -0.585395 -0.564299 -0.556555 -0.551874 -0.536165 -0.521659 -0.520730 -0.509234 -0.493340 -0.489537 -0.455186 -0.447126 -0.431714 -0.427738 -0.419355 -0.417375 -0.401092 -0.400328 -0.399699 -0.393534 -0.392479 -0.381464 -0.380811 -0.377589 -0.372520 -0.369639 -0.362217 -0.358507 -0.350464 -0.347012 -0.345224 -0.338477 -0.332217 -0.324309 -0.322679 -0.320722 -0.313364 -0.306276 -0.298732 -0.295998 -0.292125 -0.279528 -0.278362 -0.270778 -0.267480 -0.262071 -0.232891 -0.228283 -0.216241 -0.214218 -0.184726 -0.163775 -0.056513 -0.047391 -0.037329 -0.034037 -0.003959 0.035005 0.063704 0.077324 0.086560 0.087074 0.091138 0.092427 0.093955 0.102262 0.107656 0.114055 0.115361 0.123240 0.128288 0.130412 0.135551 0.137375 0.139031 0.143210 0.146888 0.148176 0.152715 0.155517 0.156640 0.158987 0.163651 0.166413 0.175676 0.177189 0.178711 0.180971 0.186101 0.188744 0.196551 0.198042 0.202118 0.210634 0.215909 0.217238 0.222202 0.223307 0.225903 0.232104 0.238772 0.242010 0.248143 0.251642 0.259122 0.261783 0.267961 0.272086 0.275009 0.279947 0.281605 0.283325 0.289907 0.294880 0.300908 0.309423 0.312665 0.315546 0.319602 0.322456 0.326023 0.332373 0.335334 0.340722 0.344103 0.348198 0.353219 0.356832 0.361840 0.363176 0.365801 0.370688 0.372379 0.374071 0.376946 0.379163 0.384401 0.394219 0.398756 0.402064 0.406960 0.413357 0.420452 0.425301 0.428719 0.432460 0.435159 0.443546 0.448736 0.453490 0.464952 0.468606 0.480991 0.489872 0.492609 0.496290 0.506314 0.509264 0.520843 0.532533 0.534931 0.544294 0.553929 0.565043 0.576931 0.584605 0.597003 0.611432 0.618206 0.620816 0.628462 0.636816 0.647826 0.652660 0.671322 0.693112 0.707722 0.708573 0.731283 0.765361 0.774877 0.781714 0.806397 0.811269 0.833626 0.844545 0.858085 0.877143 0.883503 0.890531 0.898116 0.904273 0.914695 0.924212 0.939186 0.942073 0.958701 0.960639 0.974499 0.985821 0.990210 0.998916 1.004189 1.010479 1.016135 1.027958 1.041873 1.047792 1.058345 1.064583 1.066644 1.082997 1.087399 1.091169 1.100912 1.102496 1.114602 1.137142 1.152639 1.160275 1.165790 1.166250 1.179085 1.183919 1.200149 1.209191 1.234028 1.247239 1.280480 1.295519 1.322390 1.339238 1.348773 1.378801 1.421115 1.454325 1.472967 1.481752 1.580022 1.708100 1.813852 22.276810 22.308845 22.432662 22.502082 22.517118 22.533562 22.552783 22.567498 22.588780 22.597661 22.616629 22.621409 22.625751 22.650331 22.655339 22.660908 22.675256 22.687316 22.723425 22.763277 22.785482 31.498224 31.522856 41.546480 41.578470 29.115458 29.117412 22.044454 22.048704 15.957334 15.957186 15.956552 15.955987 15.957051 15.955309 15.959151 15.955840 15.956234 15.953487 15.956269 15.954713 15.954653 15.956296 15.954046 15.954177 15.958425 15.958954 15.957502 15.958310 15.957734 2.549142 2.442757 2.092442 1.787823 1.569358 1.567731 1.355249 1.558759 1.587447 1.503728 1.618734 1.673747 1.564568 1.530791 1.593550 1.619074 1.516659 1.486369 1.535276 1.607546 1.462443 1.436955 1.196950 1.311588 1.482170 1.377484 1.343194 1.293517 1.163325 0.996028 1.375204 1.231564 1.193781 1.252282 1.189604 1.119388 1.200313 1.411489 1.278245 1.380929 1.231415 1.304840 1.376573 1.372957 1.538790 1.127090 1.506615 1.495456 1.418424 1.292285 1.340444 1.369438 1.112029 1.269388 1.612858 1.634777 1.080969 1.177356 1.015212 1.503802 1.767688 1.137040 1.169297 2.128102 1.751631 1.760949 1.645966 1.811431 1.370592 1.444071 1.629053 1.950192 1.290400 2.104312 1.311294 1.077326 1.358883 1.538919 1.005672 1.190522 1.714258 1.247312 1.294980 1.421232 1.344709 1.242652 1.231459 1.230042 1.210486 1.149873 1.346314 1.245226 1.255402 1.274910 1.255814 1.040507 1.106515 1.159478 1.254878 1.329100 1.598597 1.266364 1.024430 1.420054 1.531495 1.583731 1.636412 1.529135 1.362597 1.123197 1.202868 1.435187 1.292165 1.525529 1.338795 1.492751 1.329087 1.642074 1.601592 1.500213 1.292954 1.524373 1.612102 1.427677 1.294859 1.306921 1.766660 1.349827 1.293447 1.321544 1.035123 1.359323 1.445891 1.401246 1.612228 1.449577 1.546806 1.877138 1.917645 1.885657 1.725722 1.721625 1.666104 1.820824 1.630867 1.702201 1.591264 1.862766 1.511683 1.540854 2.113236 1.722888 1.738984 1.890903 2.165615 1.583897 1.854570 2.317442 1.946126 1.928141 2.338943 1.870390 2.169015 2.290438 1.735988 1.891168 2.045714 1.970600 2.040793 2.588696 1.976296 2.202594 2.322025 2.379964 1.902030 2.378446 2.054837 2.010140 2.095805 2.198241 1.909648 2.009603 2.746738 3.151911 3.064032 2.153973 1.955004 2.216546 2.171729 2.205139 2.085796 2.835371 2.338216 2.399522 2.386807 2.450903 2.302646 2.455462 2.360279 2.767411 3.022240 3.046116 2.830617 2.706974 2.881210 2.820112 2.856553 2.884805 2.825944 2.884736 2.964636 2.858447 2.898832 3.044396 2.677136 2.696083 2.962160 3.077735 2.931621 2.811184 2.888878 3.008987 2.812068 2.637363 2.796256 2.700484 2.639791 2.585791 2.749592 2.700790 2.741594 2.777901 2.614385 2.635518 2.629165 2.577903 2.576497 2.854025 2.635452 2.648674 2.904327 2.652256 2.691692 2.862483 2.854988 2.781011 2.751538 2.748994 2.913384 3.412765 3.403313 2.977293 2.946272 3.353527 5.018212 5.492086 57.408200 57.408654 57.407323 57.414753 57.406547 57.410764 57.406184 57.407730 57.405621 57.395721 57.398756 57.396942 57.392912 57.390529 57.398288 57.395026 57.379010 57.371717 57.398850 57.381437 57.384512 80.072122 80.072602 105.845202 105.839851 1.070019649622D+03 PT7267S 2017-05-10T12:23:25.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85941 0.93919 0.90907 0.97768 1.21116 1.26053 0.17442 0.39906 0.44405 1.13251 0.85920 0.97204 0.86408 1.31244 1.03665 1.03074 0.44762 0.21603 0.38928 1.15930 0.83107 0.82937 0.75186 0.88962 0.98228 1.18929 0.07033 0.16628 0.43141 1.15914 0.83110 0.82286 0.75345 0.97201 0.99337 1.15648 0.10267 0.17618 0.48630 1.17430 0.81424 0.72375 0.61623 0.85856 0.89779 0.89619 0.05146 0.16330 0.16151 1.17429 0.81420 0.72381 0.62163 0.85787 0.89633 0.90418 0.06965 0.15930 0.17272 1.17432 0.81424 0.72508 0.61181 0.85832 0.89655 0.89490 0.03909 0.16789 0.16736 1.17435 0.81426 0.73182 0.61785 0.80561 0.91569 0.90149 0.02732 0.18623 0.18883 1.17431 0.81428 0.72450 0.60691 0.85405 0.89820 0.89641 0.05671 0.16687 0.16298 1.17428 0.81420 0.72878 0.66814 0.83892 0.90194 0.91152 0.08166 0.16315 0.20353 1.17426 0.81436 0.72499 0.68428 0.89168 0.90439 0.90270 0.18253 0.20970 0.20663 1.17454 0.81406 0.78853 0.25963 0.88085 0.86322 0.73232 0.11302 0.03852 0.15556 1.17435 0.81399 0.75765 0.36973 0.81051 0.93787 0.83274 -0.08947 -0.12435 0.20243 1.17436 0.81394 0.74917 0.40735 0.91225 0.88563 0.79050 -0.12975 -0.13262 0.22211 1.17435 0.81405 0.75213 0.55112 0.95111 0.91473 0.76038 0.08496 0.08014 0.23705 1.17432 0.81401 0.74640 0.54966 0.92850 0.91423 0.79577 0.15501 0.20332 0.26031 1.17443 0.81401 0.77204 0.31728 0.76963 0.93534 0.83209 -0.08036 -0.07451 0.19693 1.17434 0.81406 0.74787 0.57896 0.91076 0.94117 0.77740 0.04926 0.17635 0.24571 1.17418 0.81430 0.72032 0.74714 0.93801 0.87593 0.91984 0.29837 0.15577 0.20782 1.17448 0.81404 0.77630 0.31646 0.82588 0.82113 0.87868 -0.09607 0.12917 0.01499 1.17434 0.81413 0.75032 0.52059 0.94256 0.82799 0.86048 0.15066 0.20022 0.11747 1.17436 0.81411 0.75081 0.54835 0.89954 0.83299 0.89271 0.04072 0.22460 0.20822 1.17443 0.81415 0.75625 0.52387 0.90592 0.80868 0.88499 -0.04838 0.21781 0.16981 1.17443 0.81417 0.75752 0.51557 0.92989 0.80189 0.86858 0.11698 0.15525 0.05995 1.17440 0.81420 0.75331 0.52996 0.92291 0.81600 0.86974 0.09752 0.19185 0.08366 0.51332 0.30257 0.51344 0.30024 0.51194 0.27209 0.51295 0.30013 0.51332 0.29877 0.51338 0.29745 0.51255 0.30828 0.51666 0.28427 0.51412 0.29185 0.51413 0.29167 0.49387 0.21050 0.51453 0.26986 0.50585 0.28397 0.51087 0.27882 0.51139 0.27370 0.51090 0.27885 0.49745 0.17404 0.50488 0.18453 0.51340 0.21601 0.51112 0.23027 0.50744 0.26212 0.50729 0.26150 0.51039 0.23855 0.51265 0.22170 0.51158 0.23124 0.51570 0.25732 0.51568 0.25520 0.51554 0.25503 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306822 -0.260607 -0.300808 -0.453554 -0.357340 -0.393987 -0.349550 -0.363442 -0.355208 -0.486123 -0.695516 0.179748 0.314551 0.307072 -0.320019 -0.541528 0.343114 -0.415895 -0.851680 0.344944 -0.358768 -0.386419 -0.207526 -0.194217 -0.253550 0.184105 0.186315 0.215969 0.186923 0.187912 0.189169 0.179174 0.199072 0.194032 0.194196 0.295630 0.215612 0.210186 0.210304 0.214911 0.210250 0.328507 0.310597 0.270584 0.258610 0.230445 0.231202 0.251061 0.265654 0.257181 0.226984 0.229118 0.229427 0.00000 -8.59315417e-02 -1.78040883e+00 3.15001525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2184 -4.5253 0.8007 4.6008 -136.9610 -145.9580 -151.3698 3.5183 6.1664 0.0767 7.8020 -1.1950 -6.6069 3.5183 6.1664 0.0767 -255.0793 23.6915 -19.9422 -40.9337 -31.6065 7.8710 -56.9884 1.6891 -1.1720 -21.1392 -31157.8326 -1033.8506 -686.0394 204.1166 63.5865 19.8655 5.8445 -15.8895 34.5155 -5741.2686 -5550.8553 -296.8696 230.8341 -24.4038 50.6533 0 -1075.5589795 3.691E-9 1.024E-5 5.8005601,-0.8884889,-4.9120712,2.615799,4.5845998,0.0570126 C01 [X(C21H28N2O2)] -0.0859315 -1.7804088 0.3150015 @ 0.000001967 -0.000022730 -0.000019540 0.000002907 -0.000014800 0.000007382 0.000022785 -0.000016247 0.000011183 -0.000010622 -0.000007656 -0.000009154 -0.000004741 0.000000173 0.000008321 0.000007484 -0.000001972 -0.000005004 -0.000004171 0.000003768 -0.000004890 -0.000050623 0.000008453 -0.000034245 -0.000000104 -0.000002614 0.000008053 0.000025408 -0.000006355 -0.000028225 0.000002555 0.000006051 -0.000001113 -0.000000122 0.000027356 -0.000001175 -0.000011998 -0.000020301 0.000005837 0.000019102 0.000014986 -0.000008352 0.000012838 -0.000001659 0.000007978 -0.000016460 0.000012242 -0.000001354 -0.000028730 0.000002972 0.000008763 0.000012757 0.000001192 0.000000716 0.000000175 -0.000013167 -0.000008060 0.000021437 0.000017256 0.000022001 0.000006639 0.000013348 0.000007638 -0.000006103 -0.000009451 -0.000001657 -0.000007179 -0.000003136 -0.000006729 0.000002967 0.000003953 0.000010062 -0.000001002 -0.000001754 -0.000012068 0.000000776 -0.000007378 -0.000002420 0.000000115 -0.000000746 0.000001731 0.000002784 0.000007762 -0.000002966 -0.000005992 0.000005452 0.000002121 -0.000000191 0.000003845 0.000006132 0.000001691 0.000003407 -0.000000158 0.000016151 -0.000003719 0.000019166 -0.000000469 -0.000008014 0.000001396 -0.000000727 -0.000002406 -0.000004002 -0.000000302 0.000000528 0.000002082 -0.000015101 0.000010905 0.000009800 0.000007017 -0.000005901 0.000002596 -0.000008695 -0.000001424 0.000016875 0.000000215 0.000006502 0.000005664 0.000004520 0.000000425 0.000003587 0.000000382 0.000004417 -0.000000716 0.000004590 -0.000000606 -0.000002492 -0.000004608 0.000005570 0.000001442 0.000001972 -0.000008957 -0.000004550 -0.000001750 0.000002401 0.000007585 0.000002536 0.000002952 -0.000009494 0.000002517 -0.000008432 -0.000002777 -0.000002716 -0.000001991 -0.000003906 0.000002214 -0.000000349 -0.000004504 -0.000001957 -0.000002029 0.000005980 0.000003760 0.000005829 -0.000004939 -0.000002756 -0.000000663 0.000001399 -0.000003140 0.000002714 -0.000001002 312.23689999999976 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000043643 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9870.inp" -scrdir="/scratch/" chk=000043643-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 000043643 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000055 0.000014 0.083666 0.023789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.009896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.6613793594 306 712 306 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,19,9,7,5,25,23,24,6,21,22,18,15,8,16,10,14,20,17,13,12,3,4,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3;s9;s2s4s10;s4;s13;s13;s14;s1s16;s15s17;s14;s1;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s11;s4;s15;s16;s18;s19;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9786953 0.0418185 0.0413339 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= 21321 NPrTT= 107562 LenC2= 14051 LenP2D= 42862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.30D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 265 265 265 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.04307797212 -1075.03983771382 0.003240258297 -1075.36555309477 -0.325715380949 -1075.40397357816 -0.038420483387 -1075.55187751935 -0.147903941192 -1075.55613435210 -0.004256832750 -1075.55862855166 -0.002494199558 -1075.55896572399 -0.000337172334 -1075.55897893841 -0.000013214416 -1075.55898957041 -0.000010631996 -1075.55899315266 -0.000003582250 -1075.55899181239 0.000001340270 -1075.55899407922 -0.000002266833 -1075.55899414860 -0.000000069378 -1075.55899415466 -0.000000006064 -1075.55899415483 -0.000000000172 -1075.55899415484 -0.000000000010 -1075.55899415485 -0.000000000004 -1075.55899415 18 1.070019557574e+03 -6.303599914899e+03 2.257359983810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 540000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 6.71D+02 1.63D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.51D+02 2.27D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.96D-01 4.64D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.76D-04 8.04D-04. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.71D-08 1.98D-05. 6 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.36D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.77D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 733 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.959 -6.938 208.527 -8.445 11.710 172.201 600.369 -22.643 418.668 -5.103 40.362 308.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5540.900S 2017-05-10T12:46:50.000+02:00 -18.80117 -18.74729 -14.05140 -13.97412 -10.01303 -9.96994 -9.96678 -9.95633 -9.93739 -9.93077 -9.91443 -9.91430 -9.91338 -9.91263 -9.91235 -9.91087 -9.90831 -9.90710 -9.90709 -9.90524 -9.88636 -9.88586 -9.88581 -9.88371 -9.87711 -0.98155 -0.96026 -0.87281 -0.82120 -0.78761 -0.77520 -0.72222 -0.71691 -0.69888 -0.68700 -0.68148 -0.67078 -0.64941 -0.63634 -0.61238 -0.58540 -0.56430 -0.55656 -0.55187 -0.53617 -0.52166 -0.52073 -0.50923 -0.49334 -0.48954 -0.45519 -0.44713 -0.43172 -0.42774 -0.41936 -0.41738 -0.40109 -0.40033 -0.39970 -0.39353 -0.39248 -0.38147 -0.38081 -0.37759 -0.37252 -0.36964 -0.36222 -0.35851 -0.35046 -0.34701 -0.34522 -0.33848 -0.33222 -0.32431 -0.32268 -0.32072 -0.31337 -0.30628 -0.29873 -0.29600 -0.29213 -0.27953 -0.27836 -0.27078 -0.26748 -0.26207 -0.23289 -0.22828 -0.21624 -0.21422 -0.18473 -0.16378 -0.05651 -0.04739 -0.03733 -0.03404 -0.00396 0.03500 0.06370 0.07732 0.08656 0.08707 0.09114 0.09243 0.09395 0.10226 0.10766 0.11405 0.11536 0.12324 0.12829 0.13041 0.13555 0.13738 0.13903 0.14321 0.14689 0.14818 0.15271 0.15552 0.15664 0.15899 0.16365 0.16641 0.17568 0.17719 0.17871 0.18097 0.18610 0.18874 0.19655 0.19804 0.20212 0.21063 0.21591 0.21724 0.22220 0.22331 0.22590 0.23209 0.23877 0.24200 0.24814 0.25164 0.25912 0.26177 0.26796 0.27208 0.27501 0.27994 0.28160 0.28332 0.28990 0.29487 0.30090 0.30942 0.31266 0.31554 0.31960 0.32245 0.32604 0.33236 0.33534 0.34072 0.34410 0.34820 0.35321 0.35682 0.36184 0.36318 0.36580 0.37068 0.37238 0.37407 0.37694 0.37917 0.38441 0.39421 0.39876 0.40206 0.40697 0.41335 0.42045 0.42531 0.42870 0.43245 0.43516 0.44355 0.44873 0.45349 0.46495 0.46860 0.48099 0.48987 0.49261 0.49628 0.50631 0.50926 0.52084 0.53253 0.53493 0.54429 0.55393 0.56503 0.57692 0.58459 0.59700 0.61142 0.61821 0.62082 0.62845 0.63678 0.64782 0.65266 0.67133 0.69312 0.70772 0.70859 0.73128 0.76535 0.77486 0.78170 0.80639 0.81126 0.83363 0.84455 0.85808 0.87714 0.88350 0.89053 0.89812 0.90427 0.91469 0.92421 0.93918 0.94207 0.95870 0.96064 0.97450 0.98581 0.99019 0.99891 1.00419 1.01047 1.01614 1.02796 1.04187 1.04779 1.05834 1.06458 1.06664 1.08300 1.08740 1.09118 1.10092 1.10250 1.11460 1.13714 1.15264 1.16028 1.16579 1.16625 1.17907 1.18392 1.20015 1.20917 1.23403 1.24724 1.28048 1.29551 1.32237 1.33924 1.34877 1.37880 1.42111 1.45432 1.47297 1.48175 1.58002 1.70810 1.81385 22.27681 22.30884 22.43266 22.50208 22.51712 22.53356 22.55278 22.56750 22.58878 22.59766 22.61663 22.62141 22.62575 22.65033 22.65533 22.66091 22.67526 22.68732 22.72342 22.76328 22.78548 31.49822 31.52285 41.54648 41.57847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306820 -0.260595 -0.300818 -0.453534 -0.357338 -0.394016 -0.349546 -0.363412 -0.355216 -0.486092 -0.695510 0.179702 0.314465 0.307085 -0.320013 -0.541485 0.343102 -0.415902 -0.851694 0.344939 -0.358743 -0.386409 -0.207514 -0.194229 -0.253532 0.184106 0.186315 0.215975 0.186930 0.187911 0.189168 0.179164 0.199063 0.194033 0.194198 0.295633 0.215605 0.210182 0.210303 0.214911 0.210249 0.328510 0.310610 0.270586 0.258623 0.230455 0.231210 0.251065 0.265643 0.257174 0.226971 0.229121 0.229411 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 N N C C C C C C C C C C C C C C C C C C C C C -0.306820 -0.260595 -0.005185 -0.125024 0.013083 0.008889 0.027533 0.014815 0.033015 -0.060306 -0.060047 0.179702 0.314465 0.307085 -0.009404 -0.270899 0.343102 -0.157279 -0.138963 0.344939 -0.093100 -0.129235 0.019457 0.034891 -0.024121 0.00000 -8.30124701e-02 1.79188281e+00 -2.42356141e-01 4.24958634e+02 -6.93818500e+00 2.08526674e+02 -8.44487044e+00 1.17101490e+01 1.72200649e+02 -1.3254 -0.0019 -0.0007 0.0018 2.4024 9.4061 12.3986 17.5914 26.5828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1536 17.4998 26.5628 35.7763 42.2015 54.0104 58.3272 65.0981 72.8723 94.2280 105.3863 109.6168 137.1841 142.4466 149.3836 165.0043 174.4591 188.9436 202.9263 222.3847 238.7078 240.7221 268.3384 301.0567 312.6652 352.3511 359.6540 375.8475 411.4466 443.0055 447.9925 452.7896 474.6900 489.7614 528.1935 545.4555 556.6976 586.2137 607.7623 623.0700 644.8507 668.1383 689.4216 698.2799 721.0696 726.2156 730.3532 745.2617 761.8715 796.0034 800.2071 823.0983 834.4316 851.3030 882.7864 888.8264 890.7816 906.8758 926.0700 950.0004 968.0453 979.1898 983.1222 986.0102 986.1709 991.7251 993.9358 1002.6215 1019.6065 1036.3429 1043.6366 1061.0791 1075.1935 1077.5667 1084.1104 1102.2460 1126.9070 1148.1722 1150.5984 1167.6047 1169.2649 1172.5891 1191.5046 1193.9325 1202.7446 1210.0034 1217.1316 1236.4721 1250.1891 1278.7403 1281.3501 1287.5757 1289.4045 1295.2746 1296.4542 1308.4242 1320.0327 1346.4799 1357.5022 1369.9596 1383.5614 1386.5533 1389.1367 1397.7364 1416.9749 1442.1708 1451.5044 1461.6642 1463.0682 1463.7679 1466.9699 1470.9568 1471.9862 1478.3937 1480.0834 1482.0378 1487.8656 1493.9849 1496.6864 1519.5584 1592.7039 1598.8391 1608.1635 1621.4878 1628.6832 2810.2360 2831.3949 2949.9946 2952.0153 2955.8767 2956.6849 2962.0830 2967.8562 2972.3407 2979.9602 2989.4373 3004.8476 3025.8745 3027.7415 3045.3537 3069.4175 3070.8012 3091.4176 3129.9598 3139.4270 3147.8509 3156.2365 3164.8665 3167.2001 3174.3413 3195.5672 3429.2213 3534.3945 5.3429 4.6898 5.5687 4.4134 2.8472 2.2050 2.9529 4.0363 3.9431 3.2136 3.1761 2.1267 2.3151 3.9214 2.9376 3.0438 2.5039 1.5080 3.7030 2.3812 3.7781 1.1433 4.1729 4.4465 5.8375 4.5096 4.6002 4.7459 2.9348 3.5875 3.0273 3.2037 3.7294 3.2177 4.7544 4.7205 4.0694 4.5221 5.2133 3.7866 1.2935 1.3634 3.1937 3.1661 4.9608 1.0671 3.7283 1.0978 1.6570 2.2637 1.6070 4.4378 1.2767 1.4069 1.3905 1.5585 1.4045 1.4217 4.7013 4.5289 1.3611 1.5753 1.3157 5.4141 1.3081 1.5509 1.6193 2.8491 2.0845 3.2972 1.5145 2.4692 2.3162 1.5039 2.1505 1.8298 2.6287 1.5316 1.7088 1.1459 2.7563 1.1851 1.9313 2.0012 2.0510 1.9986 1.8096 1.3364 1.3067 1.1336 1.3561 1.3324 1.1181 1.7242 1.4506 1.3510 1.4084 1.5109 1.6716 4.8751 1.8931 4.4665 1.2182 1.2879 3.4842 2.3161 1.4674 1.4782 1.0721 1.0853 1.0941 2.2362 1.0756 1.0426 1.0761 1.0451 1.0839 1.4986 1.0942 2.1851 6.3948 6.1956 7.1139 6.2539 4.3154 1.0711 1.0714 1.0840 1.0591 1.0597 1.0402 1.0653 1.0607 1.0363 1.0809 1.0968 1.1005 1.0979 1.1030 1.1031 1.1007 1.0993 1.0948 1.0849 1.0891 1.0918 1.0929 1.0962 1.0909 1.1003 1.0954 1.0741 1.0757 0.0003 0.0008 0.0023 0.0033 0.0030 0.0038 0.0059 0.0101 0.0123 0.0168 0.0208 0.0151 0.0257 0.0469 0.0386 0.0488 0.0449 0.0317 0.0898 0.0694 0.1268 0.0390 0.1770 0.2374 0.3362 0.3299 0.3506 0.3950 0.2927 0.4148 0.3580 0.3870 0.4951 0.4547 0.7815 0.8275 0.7431 0.9156 1.1346 0.8661 0.3169 0.3586 0.8944 0.9096 1.5197 0.3316 1.1717 0.3593 0.5667 0.8451 0.6063 1.7714 0.5237 0.6007 0.6384 0.7254 0.6566 0.6889 2.3755 2.4082 0.7515 0.8899 0.7493 3.1013 0.7495 0.8987 0.9425 1.6875 1.2768 2.0864 0.9719 1.6380 1.5776 1.0289 1.4892 1.3098 1.9668 1.1896 1.3329 0.9205 2.2202 0.9601 1.6155 1.6807 1.7481 1.7240 1.5795 1.2038 1.2033 1.0921 1.3118 1.3015 1.0952 1.7044 1.4365 1.3627 1.4459 1.6139 1.8149 5.3907 2.1351 5.0594 1.3850 1.4825 4.1217 2.8382 1.8215 1.8607 1.3521 1.3701 1.3873 2.8507 1.3731 1.3426 1.3889 1.3524 1.4138 1.9707 1.4441 2.9728 9.5575 9.3314 10.8397 9.6879 6.7444 4.9841 5.0604 5.5581 5.4379 5.4550 5.3579 5.5069 5.5047 5.3941 5.6552 5.7750 5.8546 5.9227 5.9577 6.0273 6.1096 6.1076 6.1644 6.2623 6.3246 6.3741 6.4146 6.4690 6.4475 6.5325 6.5905 7.4417 7.9170 0.3442 0.3631 1.2057 0.4230 1.2733 0.1068 2.1972 0.7021 2.3610 0.3282 0.8818 2.0894 0.1066 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