Gaussian 09 GINC-KIMIK2023 CBGUSER 000243261 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1315.inp" -scrdir="/scratch/" chk=000243261.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 000243261 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 14 3 4 5 6 7 18 19 8 20 21 9 22 23 14 24 25 10 26 27 11 28 29 13 30 31 12 32 33 16 34 35 15 36 37 38 39 40 17 41 42 43 44 45 46 47 48 1.1563 1.5499 1.551 1.5505 1.5635 1.534 1.1079 1.1079 1.5333 1.1083 1.1089 1.5342 1.1088 1.1082 1.45 1.1152 1.1149 1.5351 1.1078 1.1078 1.536 1.1072 1.1075 1.5274 1.1079 1.1082 1.5345 1.107 1.107 1.5269 1.1074 1.1082 1.5353 1.107 1.107 1.0957 1.0967 1.0958 1.527 1.1076 1.1076 1.096 1.096 1.0957 1.0959 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 18 2 2 2 8 8 20 2 2 2 9 9 22 2 2 2 14 14 24 3 3 3 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 7 7 7 12 12 32 8 8 8 16 16 34 10 10 10 15 15 36 9 9 9 38 38 39 12 12 12 17 17 41 11 11 11 43 43 44 15 15 15 46 46 47 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.452 111.4229 106.9165 107.6296 109.6641 109.7557 113.8863 109.3725 109.3731 109.1278 109.1311 105.6212 114.5824 108.943 109.2314 109.171 109.2362 105.2638 114.6561 109.3742 109.0368 109.1142 109.0653 105.1661 113.0577 109.4924 109.5761 109.3533 109.3761 105.7227 111.2652 109.9972 109.9952 109.7698 109.7637 105.9099 111.2121 110.2305 110.1339 109.4669 109.637 106.0256 111.4126 110.1125 110.0349 109.406 109.5879 106.1466 111.3382 109.955 109.9524 109.8211 109.8193 105.8066 111.646 109.9607 109.8576 109.7175 109.6717 105.8212 111.4919 109.984 109.9817 109.7585 109.7582 105.7043 111.7647 111.6132 111.173 107.3436 107.4111 107.2953 111.6995 109.8734 109.8729 109.6952 109.6949 105.8364 111.6319 111.1196 111.7097 107.2925 107.4622 107.3908 111.632 111.1872 111.6315 107.3977 107.3624 107.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 1 1 14 14 6 6 11 11 -1 -2 180.1973 estimate D2E/DX2|estimate D2E/DX2 180.3327 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 12 12 12 41 41 41 42 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 14 24 25 14 24 25 14 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 40 15 36 37 15 36 37 15 36 37 43 44 45 43 44 45 43 44 45 17 41 42 17 41 42 17 41 42 46 47 48 46 47 48 46 47 48 60.0826 -62.3016 -177.5286 -60.1645 177.4513 62.2243 179.9116 57.5275 -57.6996 57.1375 -65.4648 -179.9539 179.5932 56.9908 -57.4982 -61.0536 176.344 61.8549 -57.4508 179.6377 65.1371 -179.9244 57.164 -57.3366 60.7808 -62.1308 -176.6314 179.544 -58.2656 57.2634 -59.484 62.7063 178.2354 58.555 -179.2547 -63.7256 179.8654 58.0037 -58.2819 -57.6161 -179.4778 64.2366 57.3437 -64.518 179.1964 178.9061 57.3038 -59.3423 -58.615 179.7827 63.1366 56.0001 -65.6022 177.7517 -179.3215 -57.7425 58.9222 -56.2701 65.3089 -178.0264 58.106 179.685 -63.6502 179.954 -58.0993 58.0112 -58.0523 63.8944 -179.9951 57.9669 179.9136 -63.9758 179.5813 57.5546 -58.5217 -58.3723 179.6011 63.5247 57.5408 -64.4858 179.4379 -59.9557 60.2722 -179.9665 178.0557 -61.7164 58.0449 62.0594 -177.7127 -57.9514 179.988 57.9972 -58.0232 57.9637 -64.0271 179.9526 -57.9922 -179.983 63.9967 60.3072 -179.9586 -60.0474 -177.5263 -57.7921 62.1192 -61.6969 58.0373 177.9485 179.9956 -58.0305 58.0225 -57.8835 64.0904 -179.8566 57.8777 179.8516 -64.0954 60.0894 -179.9969 -60.0835 -61.9869 57.9268 177.8402 -177.8351 -57.9214 61.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 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= 13530 NPrTT= 66153 LenC2= 12008 LenP2D= 37483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.10D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00231 0.00240 0.00281 0.00289 0.00299 0.00303 0.00310 0.00315 0.00336 0.00402 0.00408 0.00409 0.00590 0.03031 0.03163 0.03278 0.03413 0.03417 0.03481 0.03488 0.03509 0.03559 0.03604 0.04582 0.04665 0.04710 0.04754 0.04758 0.04770 0.04782 0.04785 0.04800 0.04811 0.04837 0.04909 0.04967 0.05484 0.05486 0.05493 0.05512 0.05552 0.05558 0.05705 0.05945 0.07001 0.08180 0.08233 0.08281 0.08309 0.08376 0.08402 0.08421 0.08424 0.08951 0.09076 0.09103 0.12073 0.12125 0.12171 0.12239 0.12251 0.12276 0.12283 0.12588 0.12727 0.12768 0.13931 0.15071 0.15665 0.15989 0.15997 0.16000 0.16000 0.16000 0.16004 0.16008 0.16019 0.16129 0.16381 0.21457 0.21764 0.21890 0.21893 0.21896 0.21904 0.22064 0.22439 0.22663 0.22994 0.23808 0.27010 0.27692 0.28378 0.28693 0.28893 0.28951 0.28972 0.29029 0.29090 0.29357 0.29533 0.29702 0.29793 0.31626 0.32099 0.32276 0.32718 0.32737 0.32784 0.32792 0.32794 0.32796 0.32812 0.32828 0.32831 0.32844 0.32854 0.32856 0.32871 0.32893 0.32906 0.32918 0.32919 0.32921 0.33007 0.34006 0.34073 0.34114 0.34127 0.34133 0.34134 0.34150 0.34159 0.34189 0.35007 0.37213 1.13273 RFO step: Lambda=-2.03245887D-08. 1 2 0.00108354 0.00000066 0.00000052 0.00000000 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 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 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 2.25636 2.95261 2.95545 2.95473 2.97292 2.91962 2.09672 2.09716 2.92151 2.09584 2.09714 2.92255 2.09693 2.09523 2.78190 2.09159 2.09148 2.92218 2.09473 2.09518 2.92368 2.09678 2.09550 2.91997 2.09429 2.09410 2.91991 2.09860 2.09836 2.91702 2.09655 2.09523 2.92150 2.09803 2.09820 2.09107 2.09001 2.08880 2.91770 2.09633 2.09621 2.09094 2.08888 2.09122 2.09087 2.08919 2.09100 1.95353 1.95325 1.84838 1.87407 1.91620 1.91876 2.02556 1.89913 1.89954 1.89403 1.89234 1.84489 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1.95354 1.95325 1.84840 1.87397 1.91624 1.91879 2.02560 1.89916 1.89953 1.89407 1.89226 1.84487 2.04613 1.88877 1.88430 1.89461 1.89546 1.84445 2.04687 1.88807 1.88566 1.89397 1.89323 1.84605 1.99441 1.91410 1.91353 1.88840 1.88935 1.85903 1.96027 1.91948 1.92172 1.90064 1.90105 1.85767 1.95767 1.92983 1.92563 1.89018 1.89818 1.85923 1.94967 1.92463 1.92354 1.89750 1.90478 1.86138 1.97711 1.90698 1.90786 1.90671 1.90775 1.85335 1.97002 1.90573 1.90339 1.91338 1.91285 1.85489 1.97724 1.90816 1.90921 1.90602 1.90550 1.85364 1.93715 1.93590 1.94510 1.87895 1.88208 1.88202 1.97178 1.90485 1.90500 1.91188 1.91246 1.85415 1.93669 1.94528 1.93902 1.88022 1.87874 1.88109 1.93677 1.94669 1.93733 1.88136 1.87783 1.88106 3.13749 3.13424 1.06901 -1.07243 -3.07483 -1.03563 3.10611 1.10372 -3.12637 1.01537 -0.98702 0.93806 -1.21049 3.08405 3.08820 0.93964 -1.04900 -1.10945 3.02518 1.03654 -0.97925 -3.12691 1.16542 -3.12957 1.00596 -0.98489 1.06971 -1.07795 -3.06880 3.13434 -1.02535 1.01004 -1.03673 1.08677 3.12216 1.02118 -3.13852 -1.10312 -3.12817 1.03532 -1.00637 -0.98406 -3.10375 1.13774 1.01185 -1.10784 3.13365 3.07950 0.96766 -1.08458 -1.05812 3.11323 1.06099 0.93923 -1.17261 3.05834 3.13813 -1.03292 1.01751 -1.00041 1.11173 -3.12103 0.99734 3.10947 -1.12328 -3.12520 -0.99524 1.02605 -0.99477 1.13519 -3.12670 1.02443 -3.12880 -1.10751 3.13589 1.00310 -1.01685 -1.01276 3.13763 1.11768 1.00110 -1.13169 3.13155 -1.03921 1.04878 -3.13727 3.11615 -1.07905 1.01809 1.09223 -3.10297 -1.00583 -3.13796 1.01521 -1.00784 1.01512 -1.11489 -3.13795 -1.00596 -3.13598 1.12416 1.04657 -3.14110 -1.04290 -3.10813 -1.01261 1.08559 -1.07854 1.01698 3.11517 -3.13499 -1.00356 1.01592 -1.00378 1.12765 -3.13606 1.01601 -3.13575 -1.11627 1.04666 -3.13856 -1.04060 -1.08082 1.01714 3.11510 -3.10843 -1.01047 1.08749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.004208 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.427054e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 14 3 4 5 6 7 18 19 8 20 21 9 22 23 14 24 25 10 26 27 11 28 29 13 30 31 12 32 33 16 34 35 15 36 37 38 39 40 17 41 42 43 44 45 46 47 48 1.194 1.5625 1.564 1.5636 1.5732 1.545 1.1095 1.1098 1.546 1.1091 1.1098 1.5465 1.1096 1.1087 1.4721 1.1068 1.1068 1.5464 1.1085 1.1087 1.5471 1.1096 1.1089 1.5452 1.1083 1.1081 1.5452 1.1105 1.1104 1.5436 1.1094 1.1087 1.546 1.1102 1.1103 1.1065 1.106 1.1053 1.544 1.1093 1.1093 1.1065 1.1054 1.1066 1.1064 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 18 2 2 2 8 8 20 2 2 2 9 9 22 2 2 2 14 14 24 3 3 3 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 7 7 7 12 12 32 8 8 8 16 16 34 10 10 10 15 15 36 9 9 9 38 38 39 12 12 12 17 17 41 11 11 11 43 43 44 15 15 15 46 46 47 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.9292 111.9131 105.9041 107.3762 109.7901 109.9366 116.0561 108.8122 108.8357 108.52 108.4233 105.7044 117.2312 108.2204 107.9607 108.5559 108.5989 105.6825 117.2742 108.1785 108.041 108.5188 108.4731 105.7722 114.2727 109.6699 109.6365 108.195 108.2491 106.5192 112.3147 109.979 110.1038 108.8994 108.9233 106.437 112.1647 110.5688 110.3325 108.2993 108.7567 106.5289 111.706 110.276 110.2082 108.72 109.1374 106.6479 113.2856 109.259 109.3109 109.2451 109.3051 106.1895 112.8746 109.1887 109.0551 109.6286 109.599 106.2782 113.2873 109.3289 109.3896 109.2068 109.177 106.2065 110.9883 110.9185 111.4463 107.6565 107.8357 107.8335 112.9764 109.1382 109.1472 109.5431 109.5756 106.2355 110.963 111.4564 111.0967 107.7302 107.6436 107.7797 110.9672 111.5378 110.9997 107.7952 107.5915 107.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 1 14 6 11 -1 179.7681 -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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 12 12 12 41 41 41 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 14 24 25 14 24 25 14 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 40 15 36 37 15 36 37 15 36 37 43 44 45 43 44 45 43 44 45 17 41 42 17 41 42 17 41 42 46 47 48 46 47 48 46 47 61.183 -61.5068 -176.2364 -59.4113 177.8989 63.1693 -179.1985 58.1117 -56.618 53.7988 -69.3072 176.7478 176.9963 53.8902 -60.0548 -63.5112 173.3827 59.4377 -56.0874 -179.1402 66.7906 -179.2947 57.6524 -56.4167 61.3065 -61.7463 -175.8155 179.5868 -58.7482 57.8766 -59.4006 62.2644 178.8891 58.5129 -179.822 -63.1973 -179.2498 59.2997 -57.6807 -56.4066 -177.8572 65.1625 57.953 -63.4975 179.5221 176.4469 55.4503 -62.138 -60.6187 178.3847 60.7964 53.8252 -67.1714 175.2404 179.8219 -59.1594 58.3202 -57.2992 63.7194 -178.801 57.1653 178.184 -64.3364 -179.0756 -57.0378 58.7717 -57.0095 65.0282 -179.1622 58.6833 -179.2789 -63.4694 179.6735 57.4741 -58.2604 -58.0305 179.77 64.0355 57.3585 -64.841 179.4245 -59.5293 60.1024 -179.7385 178.5519 -61.8165 58.3426 62.5897 -177.7787 -57.6196 -179.7995 58.1599 -57.7531 58.155 -63.8856 -179.7986 -57.6435 -179.6841 64.4028 59.9555 -179.9793 -59.7608 -178.0923 -58.0271 62.1914 -61.8042 58.261 178.4795 -179.621 -57.4984 58.2082 -57.5123 64.6103 -179.6831 58.214 -179.6633 -63.9567 59.965 -179.83 -59.6246 -61.9303 58.2747 178.4802 -178.1048 -57.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.528594 0.000000 4.928821 1.549890 0.000000 3.742811 1.551008 2.562440 0.000000 3.731548 1.550519 2.561592 2.503282 0.000000 2.606332 1.563470 2.501359 2.545994 2.547027 0.000000 6.111837 2.584713 1.533997 3.087015 3.086979 3.911092 0.000000 4.379423 2.595281 3.071841 1.533349 3.913590 3.081550 3.666705 0.000000 4.354029 2.596670 3.075748 3.915154 1.534218 3.082097 3.673808 5.181130 0.000000 7.433915 3.936895 2.533368 4.494141 4.491904 5.029945 1.535136 4.753467 4.756925 0.000000 5.185811 3.943960 4.494552 2.532742 5.030847 4.470633 4.783459 1.535997 6.439919 5.837000 0.000000 8.646700 5.119347 3.898062 5.439736 5.438793 6.385219 2.534898 5.747043 5.753380 1.534512 6.570835 0.000000 5.160496 3.938987 4.487170 5.027790 2.529421 4.468201 4.777871 6.434636 1.527439 5.825670 7.545163 6.563066 0.000000 1.156334 2.514515 3.821511 2.995713 2.988251 1.450012 5.086254 3.632279 3.615422 6.346137 4.704485 7.614198 4.687900 0.000000 9.957084 6.440434 5.070684 6.834224 6.831912 7.565737 3.901614 6.973718 6.977348 2.537317 7.798293 1.535256 7.786416 8.879598 0.000000 6.207919 5.128578 5.430484 3.893429 6.383738 5.428449 5.759245 2.533964 7.707229 6.545596 1.526907 7.276200 8.913061 5.729126 8.310991 0.000000 11.180955 7.653480 6.393005 7.905896 7.904545 8.892340 5.069159 8.090504 8.096153 3.897428 8.736425 2.534264 8.727613 10.144727 1.527040 9.250128 0.000000 5.189595 2.183780 1.107940 2.819062 3.515547 2.697983 2.166680 2.730849 4.077167 2.749448 4.175582 4.176885 5.538305 4.065774 5.173816 4.835716 6.559360 0.000000 5.184018 2.183747 1.107884 3.516290 2.817549 2.699441 2.166680 4.074361 2.733963 2.747293 5.545895 4.175965 4.166128 4.062230 5.171828 6.436718 6.558133 1.765217 0.000000 4.673534 2.179438 2.839446 1.108280 2.694611 3.505051 2.770620 2.166923 4.147411 4.201821 2.757251 4.868136 5.075869 3.987265 6.333794 4.174523 7.251341 3.244588 3.844124 0.000000 3.089854 2.183658 3.516198 1.108916 2.703610 2.788343 4.094125 2.168239 4.156434 5.552017 2.737563 6.454259 5.080240 2.657992 7.884768 4.166336 8.911195 3.821313 4.345876 1.762123 0.000000 3.081701 2.184983 3.516607 2.702826 1.108785 2.794138 4.092672 4.157108 2.167325 5.549278 5.080922 6.451190 2.737133 2.655388 7.880988 6.494955 8.907362 4.346969 3.822123 2.989912 2.427956 0.000000 4.667871 2.180179 2.837089 2.698814 1.108212 3.506584 2.768441 4.148053 2.166267 4.196447 5.083265 4.864198 2.750761 3.984155 6.328046 6.489945 7.246815 3.843059 3.239597 2.414456 2.998381 1.760817 0.000000 3.155093 2.202667 2.712906 2.805289 3.514635 1.115208 4.162116 2.737207 4.094594 5.096084 4.143351 6.508471 5.534806 2.101901 7.581372 4.824458 8.956492 2.432261 3.013829 3.825424 3.184484 3.810921 4.354151 0.000000 3.155228 2.203496 2.705562 3.514241 2.816517 1.114858 4.158102 4.087614 2.749770 5.087293 5.533718 6.502390 4.154829 2.101924 7.572383 6.439443 8.949471 2.999076 2.426054 4.353865 3.810248 3.204369 3.833597 1.777757 0.000000 6.206501 2.825320 2.177782 3.438328 2.721109 4.241178 1.107828 4.369604 3.162562 2.175868 5.415108 2.764951 3.995341 5.263789 4.193725 6.553440 5.187921 3.088451 2.534089 2.975644 4.270081 3.732243 2.141500 4.741010 4.395943 0.000000 6.213513 2.827441 2.177755 2.723181 3.442654 4.241425 1.107825 3.153877 4.379541 2.175787 3.999785 2.764173 5.415156 5.268490 4.193296 4.988225 5.187159 2.532134 3.088391 2.148807 3.737512 4.272289 2.981363 4.394193 4.737447 1.768451 0.000000 3.882335 2.836638 3.399620 2.179716 4.246731 2.712182 4.347801 1.107192 5.358861 5.357739 2.172252 6.517366 6.687385 3.157201 7.664241 2.764450 8.881625 2.907723 4.221937 3.090192 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7.782496 9.075551 1.109331 9.153980 2.181832 5.397649 5.112016 7.041216 8.428834 8.164616 6.702493 7.715672 7.501803 4.437843 4.780974 8.067108 6.658782 7.576056 5.957867 2.577664 3.123606 8.380080 9.529322 2.535858 3.093404 7.452108 8.800889 7.975074 0.000000 10.235870 6.718479 5.268420 7.058651 7.371444 7.694163 4.251730 6.907796 7.607673 2.810556 7.795522 2.178424 8.595407 9.090252 1.109268 8.083226 2.182204 5.119016 5.429303 6.721026 8.159715 8.414326 6.992765 7.532547 7.731421 4.776144 4.435505 7.449026 5.886857 8.206759 6.727831 3.138377 2.580535 7.535635 8.801612 3.093623 2.531104 8.274520 9.517368 8.971743 1.774592 0.000000 6.069067 5.389133 5.751432 4.278597 6.721686 5.409225 6.336718 2.842676 8.024613 7.100737 2.197540 8.029995 9.269190 5.629384 9.020079 1.106480 10.104302 5.061465 6.667306 4.802834 4.445501 6.761697 6.949132 4.687739 6.394961 7.181356 5.710384 2.601299 3.152975 8.095930 8.247716 7.840062 6.528690 3.108687 2.545838 8.714348 7.554864 9.447877 9.314427 10.188120 9.605579 8.572577 0.000000 7.049056 6.153514 6.555510 4.764520 7.278671 6.532935 6.786320 3.538734 8.721389 7.594599 2.202944 8.235821 9.802972 6.694439 9.276813 1.105389 10.143216 6.028726 7.592892 4.921405 4.872106 7.269421 7.258770 6.009305 7.579921 7.527798 5.929739 3.803215 3.806693 8.979646 8.966056 8.491203 7.116158 2.529285 2.529955 8.862442 7.552487 9.801946 9.815974 10.804960 10.017830 8.883132 1.786374 0.000000 7.046994 5.415358 5.422413 4.276485 6.715993 5.869044 5.591280 2.843268 8.029397 6.154043 2.199342 6.832826 9.251505 6.411420 7.740310 1.106626 8.684255 4.738081 6.427067 4.446317 4.771934 6.969646 6.697243 5.233934 6.801123 6.483747 4.802903 3.155680 2.604020 8.306617 8.072186 7.041352 5.537287 2.551237 3.109171 7.586421 6.214064 9.249510 9.455407 10.176675 8.455831 7.254084 1.786385 1.787054 0.000000 11.501774 7.920624 6.709432 8.293563 7.984364 9.184256 5.317457 8.614716 8.032553 4.281993 9.393450 2.844294 8.506276 10.445953 2.197877 10.013773 1.106439 7.035201 6.796538 7.642698 9.278071 8.994679 7.294882 9.362954 9.165492 5.185856 5.503244 9.370983 7.779353 8.881725 7.143832 4.467084 4.813836 8.857422 10.277895 2.614657 3.170815 7.864264 9.476297 8.774972 2.546478 3.108308 10.691901 10.695929 9.323729 0.000000 12.310718 8.716527 7.346345 9.064724 9.050074 9.839851 6.098584 9.111041 9.132115 4.780088 9.886182 3.539810 9.809196 11.195085 2.204405 10.257611 1.105550 7.420382 7.421173 8.530405 10.122103 10.096027 8.480503 9.831150 9.813562 6.252879 6.264336 9.771050 8.144248 9.866465 8.193359 4.938065 4.937353 9.439797 10.867141 3.817782 3.819865 9.285974 10.794522 10.067550 2.531108 2.529218 10.867616 10.951699 9.427878 1.787210 0.000000 11.511368 7.921976 6.717615 8.009724 8.252993 9.197508 5.316644 8.047513 8.598673 4.284708 8.629982 2.842170 9.257650 10.456985 2.198344 9.036926 1.106512 6.821550 7.038882 7.343537 9.029826 9.220407 7.560790 9.210666 9.354487 5.477137 5.201109 8.839497 7.123727 9.427044 7.799670 4.814366 4.478207 8.054670 9.599877 3.158545 2.617674 8.649069 10.146324 9.692860 3.108482 2.549914 9.766783 9.632049 8.240490 1.785667 1.787074 0.000000 0.4178057 0.2157091 0.1547861 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= 222 223 223 223 225 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 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= 13530 NPrTT= 66153 LenC2= 11949 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.17D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -681.568593662170 -681.708342112685 -0.139748450516 -681.997174670319 -0.288832557634 -681.366676575711 0.630498094608 -681.977640100526 -0.610963524815 -682.063605230731 -0.085965130205 -682.063815732208 -0.000210501477 -682.063867018615 -0.000051286406 -682.063872401261 -0.000005382646 -682.064035399262 -0.000162998001 -682.064036212052 -0.000000812789 -682.064036079142 0.000000132909 -682.064036246252 -0.000000167110 -682.064036260832 -0.000000014579 -682.064036261309 -0.000000000478 -682.064036261359 -0.000000000049 -682.064036261346 0.000000000013 -682.064036261 17 6.787360037899e+02 -4.067176998597e+03 1.463060152084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61561047e+00 1.18896824e-01 3.49902416e-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 7 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 1 1 1 0.078078135 -0.004831356 -0.032678791 0.002619472 -0.000438407 -0.002812529 0.002299630 0.000068486 0.000054747 0.000056229 -0.000468945 -0.000009408 0.000223036 -0.000730321 -0.000507710 -0.011446530 0.000741654 0.011560765 0.001080439 -0.000319907 0.003314515 -0.000253948 0.000287482 -0.003632914 -0.001160182 -0.000405357 0.002133589 0.001010800 0.000222402 -0.005834679 0.001022465 0.000145048 0.000132277 -0.001371152 -0.000182323 0.005452744 0.000501416 -0.005367758 0.000935945 -0.064231431 0.004023827 0.031396069 -0.001014121 0.000156953 -0.000362501 0.001124304 0.005710278 -0.002500894 -0.005985558 0.000255257 0.001709159 -0.000333205 0.000282464 0.000246240 -0.000371174 -0.000252203 0.000368546 -0.000115885 -0.000115010 0.000367645 0.000711730 -0.000477301 0.001032151 0.000903365 0.000342103 0.001131932 -0.000234758 0.000241245 0.000393901 0.001494152 -0.004299442 -0.003299777 0.001964551 0.003956720 -0.003124911 -0.001452707 -0.000525132 0.000955879 -0.001479851 0.000667479 0.000926557 0.001552316 0.002063268 -0.000415373 -0.000813149 0.001735521 -0.000929775 0.000305189 -0.001225311 -0.000916562 0.000091558 -0.000884092 -0.000909046 -0.000034139 -0.002126512 0.000155077 0.000184981 0.002052070 0.000221313 -0.001449778 -0.000901731 -0.000291628 0.000552717 -0.001033318 0.000604600 -0.000076978 -0.002130302 -0.000075530 0.000132558 0.002172775 -0.000019662 -0.005044426 0.001530904 -0.004640138 0.005714038 0.000778969 -0.002251128 -0.000953511 -0.006176816 0.002576898 0.000800928 -0.001284240 0.000009520 0.000958492 0.001132678 0.000048962 0.004704849 -0.000659275 0.004772972 0.001043228 0.005665021 -0.003452805 -0.006487341 0.000167830 0.002731962 0.000457876 -0.005625309 -0.003810664 -0.006391948 0.000338246 0.002819784 0.001113319 0.005721685 -0.003577323 0.078078135 0.009625667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.072045104220 -682.072057753246 -0.000012649026 -682.072057763219 -0.000000009973 -682.072057766916 -0.000000003698 -682.072057787852 -0.000000020936 -682.072057788309 -0.000000000457 -682.072057788319 -0.000000000010 -682.072057788 7 6.781005184471e+02 -4.032150241197e+03 1.445925284682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.007867 -9.944167 -9.937134 -9.927553 -9.897272 -9.895026 -9.894140 -9.892346 -9.892260 -9.892158 -9.892127 -9.891144 -9.890713 -9.889527 -9.883237 -9.881421 -9.881399 -0.831615 -0.769964 -0.727014 -0.714528 -0.698667 -0.692360 -0.661393 -0.641285 -0.623118 -0.585725 -0.573099 -0.533720 -0.531910 -0.515253 -0.514189 -0.485099 -0.448906 -0.436131 -0.431542 -0.428455 -0.413922 -0.396255 -0.387204 -0.384481 -0.376786 -0.368262 -0.365049 -0.354596 -0.350369 -0.342662 -0.338507 -0.333566 -0.321163 -0.316414 -0.313428 -0.305975 -0.303559 -0.301058 -0.295998 -0.292272 -0.289018 -0.287293 -0.286098 -0.284306 -0.282165 -0.276988 -0.274078 -0.265596 -0.262650 -0.261152 -0.009769 -0.004426 0.054581 0.070871 0.081745 0.084808 0.087319 0.088584 0.098122 0.101909 0.103836 0.106937 0.123016 0.125637 0.130354 0.134214 0.137849 0.141077 0.142909 0.147104 0.153235 0.155247 0.158491 0.162852 0.166557 0.174415 0.176278 0.178525 0.179112 0.179576 0.182980 0.187015 0.189911 0.196061 0.200690 0.204388 0.207267 0.214306 0.220382 0.221800 0.223925 0.227489 0.231955 0.236828 0.240730 0.245785 0.256956 0.258449 0.263570 0.268623 0.274389 0.276690 0.282793 0.292428 0.294796 0.306212 0.310103 0.315174 0.320125 0.324848 0.326843 0.330188 0.338512 0.348092 0.353629 0.365933 0.381150 0.385069 0.391503 0.397090 0.406089 0.410508 0.413504 0.417838 0.429109 0.441463 0.455278 0.461895 0.472722 0.480154 0.488832 0.493935 0.498510 0.508330 0.526240 0.529413 0.546288 0.552148 0.558844 0.566236 0.591157 0.621822 0.627175 0.662663 0.683096 0.717435 0.730428 0.734371 0.768038 0.815818 0.829452 0.847865 0.865592 0.892445 0.911101 0.920101 0.932430 0.945023 0.961182 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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 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 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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 1.16042 0.82963 0.95128 0.74806 1.03798 0.82948 0.84624 0.16830 0.22327 0.22677 1.17443 0.81389 0.72188 0.54704 0.83586 0.87152 0.83768 -0.05888 -0.07616 -0.13457 1.17429 0.81411 0.71758 0.69488 0.85657 0.91984 0.88132 0.06463 0.20975 0.16918 1.17429 0.81411 0.71846 0.67949 0.92350 0.85299 0.88126 0.21518 0.05040 0.16461 1.17430 0.81412 0.71955 0.67278 0.92431 0.85318 0.87915 0.20589 0.04654 0.15964 1.17425 0.81409 0.72479 0.68315 0.82430 0.95129 0.91365 0.07539 0.22480 0.15233 1.17428 0.81417 0.72089 0.63497 0.85817 0.91873 0.88196 0.04749 0.22429 0.14547 1.17429 0.81420 0.72239 0.62499 0.91225 0.86070 0.88290 0.19582 0.04620 0.15098 1.17428 0.81425 0.72185 0.62136 0.91646 0.85581 0.88373 0.20087 0.06034 0.14510 1.17431 0.81420 0.72260 0.62743 0.85920 0.91444 0.87779 0.04011 0.19603 0.14030 1.17430 0.81427 0.72325 0.61715 0.91620 0.85216 0.88164 0.19176 0.03628 0.14475 1.17432 0.81423 0.72452 0.61393 0.85865 0.91429 0.87698 0.04067 0.20048 0.14026 1.17426 0.81435 0.72398 0.69536 0.91951 0.89018 0.88998 0.23152 0.17740 0.18077 1.17468 0.81367 0.78732 0.34701 0.93122 0.77043 0.79246 0.12829 0.23272 0.20695 1.17431 0.81428 0.72443 0.60742 0.85297 0.91659 0.87951 0.05025 0.19793 0.13996 1.17426 0.81435 0.72456 0.68628 0.91560 0.87855 0.90582 0.22936 0.15999 0.21225 1.17426 0.81436 0.72486 0.68468 0.88577 0.91622 0.89709 0.17223 0.23267 0.19420 0.51485 0.28423 0.51464 0.28942 0.51398 0.28524 0.51239 0.26906 0.51243 0.26885 0.51424 0.28659 0.50591 0.24343 0.50595 0.24150 0.51523 0.27565 0.51515 0.27444 0.51559 0.28962 0.51534 0.28422 0.51614 0.27747 0.51599 0.27661 0.51349 0.29780 0.51355 0.29681 0.51399 0.29243 0.51357 0.28306 0.51353 0.29710 0.51353 0.29694 0.51078 0.28145 0.51029 0.27127 0.51120 0.27145 0.51416 0.29015 0.51419 0.28993 0.51082 0.27729 0.51125 0.26988 0.51100 0.28115 0.51092 0.27880 0.51132 0.27213 0.51089 0.27890 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 N 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 H H H -0.021438 0.467305 -0.502159 -0.474296 -0.449464 -0.538038 -0.420437 -0.384721 -0.394049 -0.366415 -0.351761 -0.358315 -0.697303 -0.184738 -0.357643 -0.701016 -0.696338 0.200922 0.195939 0.200784 0.218547 0.218720 0.199168 0.250667 0.252553 0.209119 0.210410 0.194794 0.200446 0.206390 0.207395 0.188714 0.189640 0.193577 0.203368 0.189369 0.189530 0.207774 0.218446 0.217357 0.195686 0.195879 0.211881 0.218867 0.207855 0.210276 0.216545 0.210208 0.00000 -1.66092992e+00 1.26954163e-01 2.69425618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2217 0.3227 0.6848 4.2890 -137.1811 -107.7846 -107.7685 3.6305 0.4649 -0.7779 -19.6030 9.7935 9.8096 3.6305 0.4649 -0.7779 -109.6664 -10.5865 7.9152 13.3267 19.1787 0.2986 20.1788 -1.9875 1.5416 -0.4946 -7196.3896 -3249.1028 -572.5827 64.1456 -47.1157 -49.9504 -41.1236 42.9945 -14.7829 -1579.2916 -1138.1387 -627.6590 3.9988 10.3562 -16.2150 0 -682.0720578 8.991E-9 8.749E-6 -14.5743848,7.2812237,7.293161,2.6991534,0.3456296,-0.5783168 C01 [X(C16H31N1)] -1.6609299 0.1269542 0.2694256 @ -0.000020147 0.000013465 0.000016486 0.000013337 -0.000011085 0.000019091 -0.000014559 0.000009045 -0.000004190 0.000004204 0.000009826 -0.000009161 -0.000003607 0.000009479 0.000000970 0.000047380 0.000003910 -0.000005171 -0.000001367 0.000000180 0.000005741 0.000006676 0.000024764 -0.000023588 0.000003628 -0.000016883 -0.000010362 0.000007138 -0.000003771 0.000007134 -0.000012126 -0.000008720 0.000010956 -0.000002566 -0.000005049 -0.000004693 -0.000003502 0.000020072 0.000020784 -0.000012245 -0.000004322 -0.000004119 -0.000001159 -0.000003106 -0.000010709 -0.000005444 -0.000007733 -0.000006144 0.000016311 -0.000009161 -0.000001203 -0.000002973 0.000001875 0.000000918 0.000000658 0.000009685 -0.000001738 0.000007676 -0.000001516 0.000000509 -0.000005185 0.000001232 -0.000003558 -0.000002334 -0.000001099 0.000004665 0.000003053 -0.000002002 0.000003436 -0.000005842 0.000001948 0.000008224 -0.000001363 0.000006311 0.000014945 0.000002682 -0.000005481 -0.000001575 -0.000003810 -0.000007884 -0.000000932 -0.000009490 0.000008367 -0.000007399 -0.000005185 0.000000360 0.000000782 0.000003343 0.000004927 0.000001389 0.000005585 -0.000002835 0.000003453 -0.000000767 0.000004736 0.000001501 -0.000002156 -0.000002341 -0.000003006 0.000001249 -0.000000165 -0.000004780 -0.000003467 0.000002109 -0.000005409 0.000001081 -0.000003340 0.000000352 -0.000000153 -0.000006999 -0.000004274 0.000011397 -0.000007326 0.000013820 0.000000154 -0.000002116 0.000010015 0.000008891 -0.000001571 0.000007933 -0.000001891 -0.000001884 -0.000000285 -0.000003523 -0.000004079 -0.000003192 -0.000009018 0.000007077 -0.000013946 -0.000007313 0.000001718 -0.000006086 0.000001017 0.000002753 -0.000010454 -0.000001993 -0.000003020 0.000001672 0.000001396 -0.000007264 -0.000006771 -0.000003673 -0.000013087 -0.000002030 206.1778999999999 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243261 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27620.inp" -scrdir="/scratch/" chk=000243261-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 000243261 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 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 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| 0.000181 0.000034 0.095550 0.024987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.097220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.0524102169 232 532 232 67 67 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 0 206.1778999999999 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606012 0.000000 5.003858 1.562456 0.000000 3.823735 1.563955 2.590831 0.000000 3.813805 1.563573 2.590269 2.520180 0.000000 2.666110 1.573203 2.502677 2.566514 2.568506 0.000000 6.241979 2.636089 1.544994 3.173584 3.155959 3.944077 0.000000 4.519121 2.654958 3.128465 1.545995 3.963803 3.182492 3.727871 0.000000 4.458256 2.655709 3.149696 3.965411 1.546548 3.164407 3.735955 5.288463 0.000000 7.555385 3.996999 2.567580 4.581975 4.580773 5.060511 1.546352 4.812144 4.853064 0.000000 5.275723 4.007493 4.586243 2.566813 5.076447 4.552146 4.913449 1.547146 6.530567 5.975638 0.000000 8.822896 5.217351 3.955038 5.585021 5.564174 6.451494 2.582205 5.842252 5.849701 1.545150 6.766524 0.000000 5.278322 4.002149 4.572775 5.067326 2.558715 4.566433 4.852847 6.520786 1.545182 5.945841 7.601293 6.679956 0.000000 1.194014 2.558548 3.858205 3.047714 3.041901 1.472118 5.171963 3.751105 3.704236 6.422915 4.786973 7.739603 4.795280 0.000000 10.130702 6.550979 5.149431 6.983516 6.975859 7.638241 3.965842 7.073382 7.106858 2.581927 7.998796 1.545990 7.945359 9.004055 0.000000 6.350985 5.228340 5.550066 3.949734 6.464067 5.566543 5.883883 2.575481 7.847823 6.674463 1.543622 7.440586 9.016347 5.865836 8.479751 0.000000 11.398620 7.793436 6.493740 8.096708 8.073410 8.996312 5.158529 8.223971 8.227871 3.960421 8.982859 2.576330 8.881728 10.309044 1.543979 9.454627 0.000000 5.245805 2.188700 1.109540 2.832965 3.538531 2.691124 2.169582 2.782342 4.159992 2.767838 4.269765 4.220094 5.630374 4.084873 5.236756 4.965468 6.648264 0.000000 5.231818 2.189177 1.109769 3.538821 2.846660 2.678579 2.168486 4.135933 2.821528 2.778707 5.634346 4.217160 4.281183 4.071383 5.242276 6.562086 6.643671 1.768966 0.000000 4.728596 2.181898 2.890112 1.109071 2.671521 3.516989 2.899260 2.170581 4.148235 4.345599 2.800651 5.078212 5.049549 4.020251 6.551445 4.232072 7.510745 3.296860 3.887229 0.000000 3.129536 2.178971 3.531149 1.109756 2.720326 2.768451 4.192412 2.171649 4.191272 5.647488 2.747475 6.624865 5.113432 2.665813 8.053589 4.200371 9.133813 3.813024 4.347891 1.768327 0.000000 3.142429 2.181435 3.533163 2.702719 1.109648 2.793990 4.168503 4.188990 2.171006 5.639527 5.095771 6.593727 2.763902 2.686466 8.036344 6.545900 9.098376 4.351365 3.835289 2.947097 2.429125 0.000000 4.743576 2.178964 2.865061 2.689682 1.108750 3.518338 2.850529 4.147751 2.169745 4.309125 5.089455 5.022812 2.761765 4.030713 6.507676 6.518280 7.453257 3.860695 3.284109 2.363712 3.008387 1.769034 0.000000 3.191905 2.207313 2.711952 2.819792 3.529253 1.106820 4.185711 2.850269 4.176081 5.113293 4.240100 6.560457 5.628749 2.099936 7.637073 4.988781 9.045590 2.425544 2.990671 3.847823 3.150711 3.800297 4.357393 0.000000 3.192341 2.206837 2.703931 3.527523 2.829698 1.106763 4.171157 4.183795 2.839020 5.104325 5.613358 6.541382 4.271768 2.100588 7.623816 6.582542 9.023760 2.998422 2.403359 4.357975 3.783909 3.196454 3.845481 1.773864 0.000000 6.369136 2.893914 2.187704 3.550809 2.817439 4.290853 1.108484 4.448240 3.208458 2.174940 5.556380 2.797257 4.062422 5.377796 4.243067 6.685111 5.261077 3.092509 2.527472 3.114959 4.411215 3.849599 2.276538 4.776518 4.415794 0.000000 6.370616 2.883784 2.189483 2.827118 3.502873 4.295237 1.108720 3.212640 4.427749 2.175427 4.146205 2.810856 5.459526 5.380250 4.250156 5.112155 5.277014 2.542106 3.093359 2.306888 3.864329 4.348984 3.032276 4.443565 4.767412 1.775814 0.000000 4.073193 2.899083 3.418545 2.196946 4.326115 2.834646 4.366072 1.109566 5.504331 5.351169 2.168593 6.547003 6.828865 3.317575 7.686097 2.788147 8.940617 2.890921 4.250187 3.099465 2.565278 4.477261 4.756874 2.207794 3.826970 5.125273 4.060047 0.000000 5.417847 2.944446 2.827040 2.193422 4.316692 3.628575 3.191628 1.108892 5.509351 4.012517 2.174079 5.011632 6.804410 4.512483 6.137689 2.789802 7.302847 2.271564 3.857979 2.517452 3.096706 4.784877 4.383105 3.198367 4.464980 4.094099 2.641165 1.777883 0.000000 3.954884 2.921986 3.501278 4.325774 2.192705 2.834042 4.430125 5.522115 1.108252 5.463808 6.826687 6.620577 2.171407 3.237989 7.794500 8.069650 9.014170 4.342739 3.009808 4.754973 4.444200 2.536041 3.095024 3.848298 2.241053 4.096795 5.154810 5.515940 5.816690 0.000000 5.320160 2.914677 2.813754 4.313646 2.191760 3.546974 3.208403 5.485111 1.108148 4.062162 6.817435 5.045063 2.176757 4.418577 6.193169 8.041614 7.337970 3.839671 2.251806 4.412931 4.784506 3.095647 2.538010 4.394289 3.093694 2.661697 4.094937 5.739851 5.482802 1.777609 0.000000 7.684170 4.266075 2.785279 5.164062 4.722985 5.126152 2.181128 5.503502 4.641373 1.110529 6.798655 2.179895 5.725197 6.529206 2.811959 7.520581 4.248352 3.073663 2.534417 5.058181 6.176006 5.823343 4.599176 5.239521 4.927846 2.535979 3.092072 5.894528 4.780782 5.150344 3.695117 0.000000 7.697927 4.268909 2.799798 4.701570 5.166114 5.145253 2.181708 4.571421 5.560947 1.110403 5.708317 2.180580 6.790862 6.544817 2.808851 6.170049 4.250624 2.538713 3.114837 4.604664 5.803543 6.169658 5.016064 4.956232 5.262350 3.091995 2.526527 5.009003 3.623680 6.036442 4.837280 1.775923 0.000000 5.937593 4.284997 4.778237 2.785654 5.141456 5.144915 4.762673 2.180112 6.635799 5.828913 1.109449 6.388390 7.575501 5.440486 7.663804 2.182710 8.496948 4.615542 5.875228 2.560723 3.043837 5.206448 4.913738 4.987557 6.169150 5.301753 3.834302 3.086052 2.531883 7.098541 6.882108 6.748624 5.668221 0.000000 4.745026 4.251116 5.144085 2.789536 5.149372 4.615191 5.612581 2.177856 6.629843 6.812606 1.108746 7.646192 7.597722 4.498621 8.944465 2.181804 9.933347 4.941657 6.132941 3.137722 2.507775 4.928047 5.250997 4.411864 5.719032 6.129650 4.916595 2.517479 3.087851 6.851701 7.084977 7.570532 6.631223 1.774764 0.000000 8.906283 5.348340 4.244145 5.807665 5.374766 6.662304 2.813397 6.327580 5.519661 2.180759 7.250702 1.110228 6.122245 7.871648 2.179911 8.093558 2.799768 4.758255 4.405659 5.207522 6.764501 6.392236 4.719325 6.946167 6.691038 2.571201 3.142672 7.074842 5.632414 6.392473 4.707807 2.534206 3.096565 6.806245 8.035880 0.000000 8.915876 5.348201 4.252784 5.396943 5.764471 6.675940 2.811204 5.533568 6.310076 2.181612 6.236458 1.110320 7.125407 7.882776 2.179592 6.854580 2.804849 4.431900 4.763485 4.763144 6.422269 6.705277 5.121600 6.734800 6.940759 3.116911 2.583467 6.354576 4.688602 7.124129 5.647075 3.096764 2.539508 5.732130 7.154172 1.775814 0.000000 6.003261 4.298978 4.746489 5.173036 2.818534 5.175959 4.672417 6.649186 2.199289 5.745667 7.625724 6.241799 1.106547 5.493718 7.539518 9.068519 8.323445 5.848146 4.593897 4.914448 5.293818 3.119999 2.563382 6.194018 5.015742 3.723765 5.183891 7.123181 6.859360 3.100700 2.545522 5.627815 6.682811 7.439350 7.684272 5.562181 6.623348 0.000000 4.828950 4.302686 5.181966 5.184720 2.821779 4.709961 5.584543 6.679694 2.197978 6.810118 7.635776 7.575850 1.105984 4.591735 8.904314 9.093988 9.837375 6.187099 5.005294 5.228554 4.990236 2.569178 3.123517 5.812947 4.531247 4.858787 6.059822 6.941502 7.129019 2.532816 3.103252 6.673483 7.595649 7.644045 7.471542 7.050568 7.925195 1.786069 0.000000 5.989561 4.845286 5.229846 6.045295 3.526561 5.240632 5.526818 7.445523 2.204162 6.427093 8.602487 7.145773 1.105344 5.511543 8.278777 9.979779 9.206964 6.265567 4.729857 6.071492 6.131589 3.784428 3.780345 6.277364 4.738568 4.725958 6.260057 7.685554 7.669221 2.517884 2.519729 6.029032 7.297442 8.609661 8.623436 6.536811 7.719585 1.787592 1.787111 0.000000 10.222834 6.714410 5.256201 7.374296 7.068178 7.676694 4.250004 7.554816 6.962946 2.804881 8.625512 2.178354 7.782495 9.075551 1.109331 9.153980 2.181832 5.397649 5.112016 7.041215 8.428834 8.164616 6.702493 7.715671 7.501803 4.437841 4.780974 8.067108 6.658782 7.576056 5.957867 2.577664 3.123606 8.380080 9.529322 2.535858 3.093404 7.452108 8.800888 7.975074 0.000000 10.235870 6.718479 5.268420 7.058651 7.371444 7.694163 4.251729 6.907795 7.607672 2.810555 7.795522 2.178425 8.595407 9.090252 1.109268 8.083226 2.182204 5.119016 5.429303 6.721026 8.159714 8.414326 6.992765 7.532546 7.731420 4.776143 4.435505 7.449027 5.886857 8.206758 6.727831 3.138377 2.580536 7.535635 8.801612 3.093624 2.531104 8.274520 9.517368 8.971743 1.774592 0.000000 6.069066 5.389134 5.751432 4.278596 6.721686 5.409225 6.336717 2.842676 8.024613 7.100737 2.197539 8.029995 9.269190 5.629384 9.020079 1.106480 10.104303 5.061465 6.667306 4.802834 4.445500 6.761696 6.949132 4.687738 6.394960 7.181357 5.710384 2.601298 3.152975 8.095929 8.247716 7.840062 6.528690 3.108687 2.545837 8.714348 7.554865 9.447877 9.314427 10.188119 9.605579 8.572577 0.000000 7.049056 6.153514 6.555509 4.764520 7.278671 6.532935 6.786320 3.538735 8.721389 7.594599 2.202944 8.235821 9.802972 6.694439 9.276813 1.105388 10.143215 6.028726 7.592892 4.921404 4.872105 7.269421 7.258770 6.009305 7.579920 7.527798 5.929738 3.803215 3.806693 8.979646 8.966056 8.491203 7.116158 2.529285 2.529954 8.862442 7.552487 9.801946 9.815973 10.804960 10.017830 8.883132 1.786374 0.000000 7.046994 5.415358 5.422412 4.276485 6.715992 5.869043 5.591280 2.843268 8.029396 6.154043 2.199342 6.832826 9.251505 6.411420 7.740310 1.106625 8.684255 4.738081 6.427067 4.446316 4.771933 6.969645 6.697243 5.233934 6.801122 6.483747 4.802902 3.155680 2.604020 8.306617 8.072186 7.041353 5.537287 2.551237 3.109170 7.586421 6.214064 9.249509 9.455406 10.176675 8.455831 7.254084 1.786385 1.787054 0.000000 11.501774 7.920624 6.709432 8.293563 7.984365 9.184255 5.317457 8.614716 8.032553 4.281993 9.393450 2.844294 8.506276 10.445954 2.197877 10.013773 1.106439 7.035201 6.796538 7.642698 9.278071 8.994679 7.294883 9.362954 9.165492 5.185855 5.503245 9.370984 7.779353 8.881725 7.143833 4.467084 4.813836 8.857422 10.277895 2.614658 3.170814 7.864264 9.476297 8.774972 2.546478 3.108308 10.691901 10.695929 9.323729 0.000000 12.310718 8.716528 7.346345 9.064725 9.050074 9.839851 6.098584 9.111041 9.132115 4.780088 9.886182 3.539811 9.809196 11.195085 2.204405 10.257611 1.105550 7.420383 7.421173 8.530405 10.122103 10.096027 8.480504 9.831150 9.813562 6.252879 6.264336 9.771051 8.144248 9.866465 8.193359 4.938064 4.937353 9.439798 10.867141 3.817782 3.819865 9.285974 10.794522 10.067550 2.531108 2.529218 10.867616 10.951699 9.427878 1.787210 0.000000 11.511368 7.921976 6.717614 8.009725 8.252994 9.197508 5.316644 8.047513 8.598672 4.284707 8.629982 2.842170 9.257649 10.456986 2.198344 9.036926 1.106511 6.821550 7.038882 7.343537 9.029826 9.220407 7.560790 9.210666 9.354487 5.477136 5.201109 8.839497 7.123728 9.427044 7.799670 4.814366 4.478207 8.054670 9.599877 3.158545 2.617674 8.649069 10.146323 9.692860 3.108482 2.549913 9.766783 9.632049 8.240490 1.785666 1.787074 0.000000 C16H31N 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 0 206.1778999999999 AuxInfo=1/0/N:17,16,13,15,11,9,12,8,10,7,5,4,3,6,14,2,1/CRV:15.2,17.1/rA:48N1CCCCCCCCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s8;s10;s9;s1s6;s12;s11;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4178057 0.2157091 0.1547861 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= 13530 NPrTT= 66153 LenC2= 11949 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.17D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 223 225 225 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -681.599539608629 -681.724840061748 -0.125300453119 -681.971224858887 -0.246384797139 -680.978608923641 0.992615935246 -681.927306745743 -0.948697822103 -682.070907964922 -0.143601219179 -682.071601551359 -0.000693586437 -682.071696929519 -0.000095378160 -682.071702645641 -0.000005716122 -682.072025927070 -0.000323281429 -682.072026397268 -0.000000470197 -682.072026224481 0.000000172786 -682.072026435194 -0.000000210713 -682.072026448450 -0.000000013256 -682.072026448785 -0.000000000334 -682.072026448804 -0.000000000019 -682.072026448796 0.000000000008 -682.072026449 17 6.781005856904e+02 -4.032150440112e+03 1.445925417756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777756. IVT= 183298 IEndB= 183298 NGot= 939524096 MDV= 574070893 LenX= 574070893 LenY= 574016628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371608269. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.87D+02 4.04D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.55D+02 3.52D+00. 144 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.86D-01 1.03D-01. 142 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.24D-04 1.19D-03. 48 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.08D-08 3.09D-05. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.41D-13 8.10D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.59D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 626 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.840 -2.302 179.209 -1.018 1.546 145.909 308.184 -5.387 257.176 -13.438 1.244 255.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3898.700S 2018-01-21T05:11:03.000+01:00 -14.00786 -9.94416 -9.93713 -9.92756 -9.89727 -9.89502 -9.89414 -9.89234 -9.89226 -9.89215 -9.89213 -9.89114 -9.89071 -9.88953 -9.88324 -9.88142 -9.88140 -0.83161 -0.76996 -0.72701 -0.71453 -0.69867 -0.69236 -0.66139 -0.64128 -0.62312 -0.58573 -0.57310 -0.53372 -0.53191 -0.51525 -0.51419 -0.48510 -0.44890 -0.43613 -0.43154 -0.42845 -0.41392 -0.39625 -0.38720 -0.38448 -0.37679 -0.36826 -0.36505 -0.35460 -0.35037 -0.34266 -0.33851 -0.33357 -0.32116 -0.31641 -0.31343 -0.30597 -0.30356 -0.30106 -0.29600 -0.29227 -0.28902 -0.28729 -0.28610 -0.28431 -0.28216 -0.27699 -0.27408 -0.26559 -0.26265 -0.26115 -0.00977 -0.00443 0.05458 0.07087 0.08175 0.08481 0.08732 0.08858 0.09812 0.10191 0.10384 0.10694 0.12302 0.12564 0.13035 0.13421 0.13785 0.14108 0.14291 0.14711 0.15324 0.15525 0.15849 0.16285 0.16656 0.17442 0.17628 0.17853 0.17911 0.17958 0.18298 0.18702 0.18991 0.19606 0.20069 0.20439 0.20727 0.21431 0.22038 0.22180 0.22393 0.22749 0.23195 0.23683 0.24073 0.24579 0.25696 0.25845 0.26357 0.26863 0.27439 0.27669 0.28279 0.29244 0.29480 0.30621 0.31011 0.31518 0.32012 0.32485 0.32684 0.33019 0.33851 0.34810 0.35363 0.36593 0.38115 0.38507 0.39151 0.39709 0.40609 0.41051 0.41351 0.41784 0.42912 0.44147 0.45528 0.46190 0.47272 0.48016 0.48883 0.49394 0.49852 0.50834 0.52624 0.52941 0.54630 0.55214 0.55884 0.56624 0.59115 0.62181 0.62718 0.66266 0.68310 0.71742 0.73044 0.73437 0.76803 0.81583 0.82945 0.84787 0.86559 0.89245 0.91111 0.92010 0.93243 0.94502 0.96118 0.97530 0.98762 0.99141 1.00487 1.01562 1.02447 1.03515 1.03777 1.04917 1.06563 1.07408 1.08184 1.08783 1.08928 1.09705 1.11428 1.12156 1.12783 1.14049 1.14928 1.16787 1.17184 1.17990 1.18994 1.20442 1.21113 1.21977 1.23242 1.24300 1.26188 1.28501 1.31624 1.34067 1.35168 1.39429 1.41951 1.43218 1.53805 1.57654 22.44811 22.51454 22.53126 22.56230 22.58409 22.60250 22.62780 22.63391 22.65494 22.65929 22.67158 22.67356 22.68331 22.69244 22.70960 22.71600 31.49941 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 N 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 H H H -0.021487 0.466914 -0.502016 -0.474100 -0.449184 -0.538056 -0.420439 -0.384777 -0.394112 -0.366384 -0.351761 -0.358295 -0.697307 -0.184661 -0.357615 -0.701012 -0.696338 0.200927 0.195923 0.200775 0.218509 0.218680 0.199134 0.250689 0.252571 0.209108 0.210404 0.194786 0.200451 0.206391 0.207394 0.188697 0.189624 0.193575 0.203371 0.189353 0.189515 0.207775 0.218446 0.217359 0.195678 0.195870 0.211880 0.218865 0.207855 0.210272 0.216546 0.210206 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 N C C C C C C C C C C C C C C C C -0.021487 0.466914 -0.105166 -0.054816 -0.031370 -0.034796 -0.000927 0.010460 0.019673 0.011936 0.045185 0.020574 -0.053728 -0.184661 0.033933 -0.062411 -0.059315 0.00000 -1.65807879e+00 1.91544682e-01 2.47999531e-01 2.04839928e+02 -2.30157358e+00 1.79208609e+02 -1.01763871e+00 1.54595014e+00 1.45908862e+02 -15.7123 -6.9045 -0.0006 -0.0003 0.0004 9.1817 18.1929 18.8752 36.9917 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 12.8188 18.4080 36.9803 48.4199 54.9450 67.0067 69.4147 71.8029 84.5555 107.0369 115.1835 127.4911 136.3919 181.5570 194.0109 199.0790 212.4238 228.8163 232.3712 242.2731 270.1863 285.8955 305.2735 317.3470 350.7895 375.0911 385.9948 430.9362 445.6830 476.1801 549.1117 597.7448 718.8705 726.0202 732.2518 739.6209 773.5714 778.3399 789.0779 846.1124 856.7941 871.8802 889.5425 892.1262 905.6555 918.1291 933.6994 966.4043 988.6372 1005.5806 1012.4460 1041.4014 1042.4884 1049.0240 1067.9526 1072.5495 1080.8821 1091.4263 1096.9468 1102.8872 1116.6714 1153.6696 1168.3098 1178.1107 1194.2821 1219.4522 1224.7151 1231.8214 1248.8345 1252.1583 1270.6722 1279.8712 1282.8250 1286.9271 1289.3581 1292.6984 1294.7961 1297.5580 1309.7777 1325.5498 1335.3968 1341.0164 1352.7232 1355.6794 1360.2886 1363.3366 1389.4424 1392.0531 1392.5901 1445.6833 1458.9285 1460.8978 1461.6027 1467.1389 1468.1989 1469.9568 1474.6863 1475.8308 1476.9822 1477.9914 1478.8667 1480.6448 1483.8867 1487.1783 1487.4826 1490.4445 2190.3005 2948.7515 2953.5305 2955.9537 2959.7297 2962.8127 2965.9030 2966.9732 2969.8472 2971.7187 2971.8462 2972.4255 2974.4625 2977.1027 2985.2805 2993.9132 2995.0884 2997.6809 3005.0358 3006.2268 3014.4079 3024.7093 3031.4359 3036.1738 3041.4626 3045.1313 3068.1998 3068.4912 3071.0852 3071.2926 3072.4643 3075.0284 1.5276 3.4761 5.2364 3.6373 3.3847 1.7467 2.8439 1.9336 2.7526 1.7034 2.8893 2.9786 2.5945 3.2508 3.2813 2.1921 2.4385 1.1087 1.2163 1.2057 3.6792 3.1663 2.9897 2.0311 2.8969 2.6294 3.4609 3.0385 3.8497 3.0249 2.5126 2.8795 1.0678 1.0913 1.1186 1.1499 1.6938 1.8924 1.2885 1.5455 1.8593 1.5828 1.7348 1.8350 1.6077 1.9219 2.0156 1.3474 1.7774 3.6307 2.1057 2.5731 2.2846 2.6374 2.6893 2.1349 2.1904 1.7175 1.7966 2.1413 2.4272 1.6739 2.6213 2.8044 1.5388 1.3699 1.2965 1.3256 1.2862 1.2867 1.3173 1.2642 1.0416 1.1925 1.2103 1.1347 1.1341 1.2601 1.2872 1.3140 1.4215 1.4666 1.6657 1.5666 1.5182 1.4757 1.2162 1.2173 1.2113 1.0828 1.0712 1.0757 1.0725 1.0743 1.0693 1.0682 1.0649 1.0716 1.0430 1.0425 1.0446 1.0636 1.0773 1.0806 1.0824 1.0905 12.4352 1.0589 1.0589 1.0587 1.0589 1.0599 1.0592 1.0595 1.0585 1.0472 1.0454 1.0378 1.0383 1.0593 1.0970 1.0859 1.0708 1.0970 1.1012 1.0983 1.1009 1.1041 1.1032 1.1028 1.1040 1.0997 1.1007 1.1007 1.0996 1.1001 1.0993 1.1000 0.0001 0.0007 0.0042 0.0050 0.0060 0.0046 0.0081 0.0059 0.0116 0.0115 0.0226 0.0285 0.0284 0.0631 0.0728 0.0512 0.0648 0.0342 0.0387 0.0417 0.1582 0.1525 0.1642 0.1205 0.2100 0.2180 0.3038 0.3325 0.4505 0.4041 0.4464 0.6062 0.3251 0.3389 0.3534 0.3706 0.5972 0.6755 0.4727 0.6519 0.8042 0.7089 0.8088 0.8605 0.7769 0.9546 1.0353 0.7414 1.0236 2.1631 1.2717 1.6441 1.4629 1.7100 1.8072 1.4470 1.5077 1.2054 1.2737 1.5346 1.7832 1.3126 2.1081 2.2933 1.2932 1.2003 1.1458 1.1851 1.1819 1.1886 1.2531 1.2201 1.0100 1.1636 1.1855 1.1171 1.1202 1.2500 1.3010 1.3604 1.4935 1.5540 1.7958 1.6964 1.6552 1.6161 1.3834 1.3898 1.3840 1.3333 1.3433 1.3526 1.3499 1.3624 1.3581 1.3599 1.3645 1.3751 1.3405 1.3417 1.3460 1.3738 1.3976 1.4081 1.4110 1.4273 35.1487 5.4246 5.4422 5.4502 5.4650 5.4817 5.4894 5.4950 5.5004 5.4485 5.4397 5.4026 5.4123 5.5317 5.7599 5.7349 5.6593 5.8078 5.8589 5.8482 5.8938 5.9516 5.9730 5.9899 6.0171 6.0080 6.1048 6.1060 6.1102 6.1141 6.1141 6.1281 0.0190 0.0006 3.6783 0.4311 1.0400 0.1920 0.9787 0.1102 0.1748 0.1183 1.2352 1.1864 0.6224 1.0383 0.6736 0.4295 0.1749 0.0002 0.1756 0.0774 0.1662 0.2424 1.0347 0.4065 0.5274 1.1967 0.2452 0.2282 1.8017 1.0221 3.0005 0.5090 12.9217 2.7685 1.3668 17.8485 1.8032 0.9513 1.9473 0.6618 0.4185 1.3411 2.0599 9.9405 0.3299 3.0841 5.0026 1.8522 0.4412 0.2629 0.2001 0.8937 1.2862 1.1245 0.2983 1.2653 0.3449 10.2281 7.6737 5.0001 6.1022 1.5579 3.6184 1.0945 0.0575 0.3428 2.4829 8.9087 0.6585 0.6535 3.8178 1.6435 0.0708 0.1193 1.9486 0.2251 0.2805 2.0270 5.5676 6.6737 2.8328 5.0599 1.7835 0.3140 0.3559 2.0118 10.9708 7.5209 14.3958 14.4485 0.7215 0.3476 2.3387 0.1604 0.6633 1.0746 2.4086 3.0604 11.9771 12.4986 12.6099 6.2494 4.6787 3.6580 50.8578 14.0862 15.2070 1.0182 12.1565 0.4559 6.7823 0.0632 23.1144 16.4710 25.1489 29.7658 47.5392 36.5317 65.0896 140.0533 0.4872 10.4536 17.1513 3.8686 3.5426 4.4415 2.0900 0.1881 10.4850 106.4514 109.4512 33.4047 94.3709 76.5678 72.3840 53.5857 52.1689 53.5068 7 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 1 1 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.08 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.07 0.00 0.00 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.15 0.01 0.02 0.00 -0.03 0.00 0.04 0.00 0.01 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.05 0.15 -0.11 -0.02 0.16 0.11 0.05 0.01 -0.03 0.03 0.00 0.02 -0.03 0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.19 -0.16 -0.03 -0.19 0.16 -0.03 -0.01 -0.01 -0.01 -0.01 -0.05 0.06 0.24 -0.21 -0.02 0.25 0.21 0.02 0.00 0.01 0.01 -0.01 0.04 -0.01 0.00 0.02 0.00 -0.33 -0.22 -0.06 -0.31 0.23 0.04 0.01 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