Gaussian 09 GINC-KIMIK2028 CBGUSER 000210084 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30320.inp" -scrdir="/scratch/" chk=000210084.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 000210084 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 10 11 10 4 10 32 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 13 16 14 15 33 34 35 17 36 18 37 20 19 38 19 39 40 41 1.3914 1.479 1.2101 1.4935 1.3937 1.0193 1.5415 1.5432 1.1265 1.5335 1.1082 1.108 1.5323 1.1078 1.1075 1.5342 1.1067 1.107 1.5344 1.1068 1.1066 1.1072 1.1059 1.5219 1.532 1.4554 1.4003 1.403 1.0976 1.0964 1.0981 1.3987 1.09 1.3964 1.0903 1.2043 1.3978 1.0886 1.3992 1.0882 1.0883 1.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 10 3 3 3 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 2 1 1 1 12 12 13 11 11 14 11 11 11 33 33 34 12 12 17 12 12 18 14 14 19 15 15 19 17 17 18 1 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 10 32 32 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 2 3 3 12 13 16 13 16 16 14 15 15 33 34 35 34 35 35 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 120.1834 119.1255 116.8147 118.576 108.6277 111.6596 106.9283 111.7221 109.1607 108.6035 113.1258 109.7778 108.2207 109.9169 109.637 105.8946 112.7645 108.5204 109.8494 109.6919 110.194 105.5541 111.6042 110.0633 109.5414 109.9166 109.8678 105.6766 111.3175 109.6711 110.0332 109.8987 109.9785 105.794 111.2891 109.75 109.9522 109.7299 109.9827 105.9994 125.1124 106.9992 127.8318 109.1246 100.8957 108.9813 111.3713 114.1803 111.4171 121.0751 119.1151 119.7842 111.0373 110.9562 111.1057 108.1324 107.163 108.2987 119.9362 120.3864 119.6743 120.1069 119.5444 120.3461 120.2236 119.7455 120.0299 120.0634 119.9364 120.0 119.8853 120.0749 120.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 11 16 11 16 16 20 16 20 20 41 20 41 2 22 2 22 -1 -1 -2 -2 180.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7169 181.0325 179.4524 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 11 11 10 10 10 10 10 10 32 32 32 4 4 32 32 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 13 13 16 16 1 1 1 12 12 12 16 16 16 11 11 15 15 11 11 14 14 12 12 36 36 12 12 37 37 14 14 38 38 15 15 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 11 11 11 4 4 4 4 4 4 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 3 12 13 16 5 6 21 5 6 21 1 2 1 2 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -6.6994 170.7427 69.9555 -172.6878 -55.3362 154.0991 -82.2522 36.4118 -52.3715 71.2772 -170.0587 162.9603 -19.689 9.896 -172.7534 73.5244 -49.6514 -164.7874 -50.0869 -173.2628 71.6013 -170.2174 66.6067 -48.5292 -71.0939 167.1732 52.2384 50.788 -70.9449 174.1203 171.2447 49.5118 -65.423 52.7381 -69.5852 174.6374 175.837 53.5137 -62.2637 -68.1509 169.5258 53.7484 -54.1409 -175.9778 68.0452 66.9271 -54.9097 -170.8868 -177.2817 60.8815 -55.0955 -55.375 66.2838 -177.4914 67.0325 -171.3087 -55.0839 -177.0858 -55.427 60.7978 56.1162 -65.5543 178.2149 177.8208 56.1502 -60.0805 -66.1016 172.2279 55.9971 -147.0949 34.7474 102.3853 -75.7724 -24.882 156.9604 -58.4031 -178.6918 60.7635 57.2931 -62.9956 176.4597 -173.9534 65.7579 -54.7868 -177.9927 2.6382 0.1528 -179.2163 178.1409 -2.4491 -0.041 179.369 -0.1025 -179.7355 179.2711 -0.3619 -0.1216 179.7245 -179.5268 0.3192 -0.06 -179.8043 179.5719 -0.1724 0.1721 179.9164 -179.6739 0.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11678 LenP2D= 37094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00340 0.00385 0.00456 0.00491 0.00572 0.00661 0.00976 0.01662 0.01791 0.01803 0.01959 0.02050 0.02098 0.02098 0.02105 0.02112 0.02119 0.02123 0.02156 0.02766 0.03491 0.03613 0.03802 0.04053 0.04178 0.04337 0.04496 0.04757 0.04803 0.05416 0.05458 0.05547 0.05690 0.05722 0.06031 0.06534 0.06648 0.06818 0.07469 0.07850 0.07928 0.08078 0.08088 0.08123 0.08187 0.08283 0.08604 0.08748 0.11031 0.12042 0.12119 0.14240 0.15215 0.15465 0.15891 0.15985 0.15998 0.15999 0.16002 0.16002 0.16041 0.16164 0.17347 0.19561 0.20899 0.21388 0.21982 0.22005 0.22154 0.23557 0.24415 0.25046 0.25298 0.26892 0.27351 0.27759 0.27955 0.28705 0.28811 0.29000 0.29434 0.30429 0.31112 0.32596 0.32741 0.32810 0.32840 0.32851 0.32903 0.32925 0.32945 0.32955 0.33022 0.33042 0.33895 0.33981 0.34136 0.34773 0.34825 0.34986 0.35016 0.35063 0.36783 0.37750 0.41668 0.41722 0.42204 0.43367 0.44520 0.45452 0.45900 0.45962 0.47443 0.48858 0.88057 1.03139 RFO step: Lambda=-3.66239054D-08. 1 2 0.00100069 0.00000043 0.00000026 0.00000009 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 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 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 2.69457 2.85833 2.37020 2.79580 2.59771 1.92803 2.92804 2.93758 2.08838 2.92908 2.09098 2.09404 2.92359 2.09635 2.08945 2.92611 2.09975 2.09143 2.92589 2.09141 2.09715 2.09731 2.09218 2.91091 2.92989 2.79221 2.67048 2.67923 2.08316 2.08365 2.08292 2.67034 2.06880 2.66568 2.07134 2.32611 2.66999 2.07079 2.67355 2.07100 2.07083 2.03026 2.04655 2.12823 2.09917 2.05544 1.92414 1.94804 1.84459 1.93254 1.91471 1.89750 1.96537 1.91388 1.88048 1.93447 1.89658 1.86968 1.95692 1.88556 1.90389 1.90786 1.93770 1.86911 1.94277 1.92519 1.91256 1.90649 1.92638 1.84819 1.94242 1.91757 1.90955 1.92370 1.91063 1.85802 1.94280 1.90184 1.92354 1.90343 1.92589 1.86440 2.18358 1.88793 2.21166 1.92318 1.78173 1.91687 1.93343 1.98891 1.90851 2.12895 2.07164 2.08146 1.91663 1.91553 1.92016 1.89885 1.90634 1.90612 2.10009 2.08478 2.09813 2.10188 2.08826 2.09281 2.09972 2.08854 2.09487 2.09726 2.09149 2.09443 2.08592 2.09896 2.09828 3.21884 3.11659 3.18034 3.10488 -0.02335 3.11278 1.11343 -3.11503 -1.09152 2.50360 -1.62418 0.43572 -0.66667 1.48874 -2.73455 3.11127 -0.03590 -0.00234 3.13368 1.23329 -0.92938 -2.95867 -0.93110 -3.09377 1.16012 -3.02550 1.09502 -0.93427 -1.21167 2.96807 0.94198 0.93897 -1.16447 3.09262 3.04363 0.94018 -1.08591 0.94661 -1.17267 3.08240 3.09784 0.97856 -1.04956 -1.13528 3.02863 1.00051 -0.96495 -3.10057 1.14875 1.12552 -1.01010 -3.04397 -3.09949 1.04808 -0.98579 -0.95493 1.14494 -3.09774 1.17521 -3.00810 -0.96760 -3.08273 -0.98286 1.05764 0.96723 -1.13170 3.10869 3.09930 1.00037 -1.04243 -1.14584 3.03841 0.99562 -2.37687 0.81642 1.94775 -1.14214 -0.21305 2.98024 -1.05488 -3.14152 1.04388 0.99251 -1.09413 3.09126 -3.08446 1.11209 -0.98570 -3.08306 0.07911 0.00655 -3.11446 3.09150 -0.07377 0.00018 3.11809 -0.00561 -3.13617 3.11525 -0.01531 -0.00789 3.13177 -3.12574 0.01392 -0.00211 -3.13614 3.12841 -0.00562 0.00883 -3.14033 -3.13083 0.00320 0.00001 -0.00003 0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00030 -0.00026 -0.00012 -0.00025 -0.00025 -0.00010 -0.00024 0.00029 0.00034 0.00029 0.00025 0.00031 0.00026 0.00031 0.00037 0.00032 0.00016 0.00011 0.00015 0.00000 -0.00004 -0.00001 0.00015 0.00011 0.00014 -0.00001 0.00001 0.00002 -0.00007 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 -0.00014 -0.00012 -0.00011 -0.00018 -0.00016 -0.00016 -0.00021 -0.00019 -0.00019 0.00017 0.00038 0.00040 0.00060 0.00036 0.00057 0.00014 0.00018 0.00021 -0.00009 -0.00004 -0.00001 0.00000 0.00004 0.00008 0.00016 0.00015 -0.00004 -0.00006 -0.00014 -0.00009 0.00006 0.00011 0.00003 0.00002 0.00004 0.00003 -0.00007 -0.00002 -0.00012 -0.00007 -0.00003 -0.00005 -0.00002 -0.00004 0.00005 0.00007 0.00001 0.00003 -0.00002 0.00004 0.00010 -0.00004 -0.00002 0.00003 0.00006 -0.00001 -0.00005 -0.00003 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00009 -0.00006 -0.00007 0.00006 0.00000 -0.00006 -0.00008 0.00011 -0.00002 -0.00013 -0.00004 0.00005 -0.00002 0.00004 0.00012 0.00003 -0.00004 0.00003 -0.00006 -0.00002 0.00006 0.00002 -0.00006 0.00000 0.00006 -0.00002 0.00000 -0.00008 -0.00002 0.00010 0.00002 0.00002 -0.00005 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00014 -0.00008 0.00019 -0.00007 0.00010 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00007 -0.00002 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00039 -0.00014 -0.00012 -0.00068 0.00149 0.00108 -0.00038 -0.00056 -0.00054 -0.00030 -0.00037 -0.00043 -0.00168 -0.00174 -0.00180 0.00022 -0.00020 0.00156 0.00114 -0.00028 -0.00013 -0.00028 -0.00027 -0.00012 -0.00027 -0.00026 -0.00011 -0.00026 0.00026 0.00034 0.00028 0.00028 0.00035 0.00029 0.00035 0.00042 0.00036 0.00015 0.00010 0.00014 -0.00002 -0.00007 -0.00003 0.00015 0.00010 0.00013 -0.00003 0.00001 0.00002 -0.00010 -0.00007 -0.00005 -0.00008 -0.00004 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00005 0.00001 -0.00003 -0.00003 -0.00014 -0.00012 -0.00011 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00021 0.00015 0.00022 0.00035 0.00043 0.00035 0.00043 0.00015 0.00018 0.00021 -0.00009 -0.00006 -0.00002 -0.00002 0.00001 0.00005 0.00010 0.00009 0.00002 0.00001 -0.00006 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00009 -0.00003 -0.00006 -0.00004 -0.00004 -0.00003 0.00009 0.00008 0.00003 0.00002 2.69455 2.85837 2.37031 2.79576 2.59769 1.92806 2.92809 2.93757 2.08833 2.92905 2.09094 2.09405 2.92356 2.09635 2.08944 2.92613 2.09975 2.09144 2.92594 2.09141 2.09717 2.09731 2.09218 2.91088 2.92993 2.79215 2.67049 2.67925 2.08318 2.08366 2.08292 2.67035 2.06881 2.66567 2.07135 2.32612 2.67001 2.07080 2.67356 2.07101 2.07084 2.03027 2.04658 2.12833 2.09911 2.05538 1.92420 1.94805 1.84453 1.93246 1.91482 1.89748 1.96524 1.91384 1.88053 1.93445 1.89661 1.86981 1.95696 1.88552 1.90392 1.90781 1.93767 1.86917 1.94279 1.92513 1.91256 1.90655 1.92636 1.84819 1.94235 1.91755 1.90965 1.92372 1.91065 1.85797 1.94285 1.90182 1.92353 1.90339 1.92590 1.86442 2.18356 1.88789 2.21172 1.92304 1.78165 1.91705 1.93336 1.98901 1.90850 2.12894 2.07161 2.08149 1.91664 1.91545 1.92014 1.89886 1.90640 1.90614 2.10006 2.08479 2.09815 2.10187 2.08823 2.09284 2.09973 2.08854 2.09487 2.09724 2.09149 2.09446 2.08594 2.09895 2.09828 3.21923 3.11645 3.18022 3.10420 -0.02186 3.11386 1.11305 -3.11559 -1.09206 2.50329 -1.62455 0.43529 -0.66835 1.48700 -2.73635 3.11149 -0.03610 -0.00078 3.13482 1.23301 -0.92951 -2.95895 -0.93137 -3.09389 1.15985 -3.02576 1.09491 -0.93453 -1.21141 2.96841 0.94225 0.93924 -1.16412 3.09291 3.04397 0.94061 -1.08555 0.94676 -1.17257 3.08254 3.09782 0.97849 -1.04958 -1.13514 3.02872 1.00065 -0.96498 -3.10056 1.14877 1.12542 -1.01017 -3.04402 -3.09956 1.04804 -0.98581 -0.95492 1.14491 -3.09777 1.17520 -3.00815 -0.96764 -3.08272 -0.98289 1.05762 0.96709 -1.13182 3.10857 3.09910 1.00020 -1.04259 -1.14608 3.03820 0.99541 -2.37673 0.81664 1.94810 -1.14171 -0.21269 2.98067 -1.05473 -3.14134 1.04409 0.99242 -1.09419 3.09125 -3.08448 1.11210 -0.98565 -3.08296 0.07921 0.00657 -3.11445 3.09144 -0.07381 0.00019 3.11812 -0.00561 -3.13618 3.11525 -0.01532 -0.00796 3.13176 -3.12583 0.01389 -0.00217 -3.13618 3.12836 -0.00565 0.00892 -3.14025 -3.13080 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000009 0.005302 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.972616e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 10 11 10 4 10 32 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 13 16 14 15 33 34 35 17 36 18 37 20 19 38 19 39 40 41 1.4259 1.5126 1.2543 1.4795 1.3747 1.0203 1.5495 1.5545 1.1051 1.55 1.1065 1.1081 1.5471 1.1093 1.1057 1.5484 1.1111 1.1067 1.5483 1.1067 1.1098 1.1099 1.1071 1.5404 1.5504 1.4776 1.4132 1.4178 1.1024 1.1026 1.1022 1.4131 1.0948 1.4106 1.0961 1.2309 1.4129 1.0958 1.4148 1.0959 1.0958 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 4 4 10 3 3 3 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 1 1 2 1 1 1 12 12 13 11 11 14 11 11 11 33 33 34 12 12 17 12 12 18 14 14 19 15 15 19 17 17 18 1 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 10 32 32 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 2 3 3 12 13 16 13 16 16 14 15 15 33 34 35 34 35 35 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 117.2589 121.9387 120.2734 117.7683 110.245 111.6146 105.6872 110.7266 109.705 108.7188 112.6076 109.6574 107.7438 110.837 108.666 107.1251 112.1235 108.0348 109.0849 109.3123 111.0218 107.0924 111.3128 110.3052 109.5818 109.2336 110.3733 105.8935 111.2927 109.8685 109.4091 110.22 109.471 106.4568 111.3145 108.9675 110.2105 109.0586 110.3453 106.8224 125.1098 108.1704 126.7189 110.1903 102.0856 109.8285 110.7772 113.9564 109.3497 121.9797 118.6963 119.2587 109.8149 109.7515 110.0171 108.7963 109.2252 109.2126 120.3265 119.4491 120.2138 120.4287 119.6482 119.9092 120.3051 119.6645 120.0274 120.1639 119.8338 120.0022 119.5144 120.2614 120.2228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 11 16 11 16 20 16 20 41 20 2 22 2 -1 -1 -2 184.426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5672 182.2198 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 11 11 10 10 10 10 10 10 32 32 32 4 4 32 32 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 13 13 16 16 1 1 1 12 12 12 16 16 16 11 11 15 15 11 11 14 14 12 12 36 36 12 12 37 37 14 14 38 38 15 15 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 11 11 11 4 4 4 4 4 4 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 3 12 13 16 5 6 21 5 6 21 1 2 1 2 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -1.3378 178.3492 63.7946 -178.478 -62.5395 143.4455 -93.0586 24.9647 -38.1974 85.2985 -156.6782 178.2625 -2.057 -0.134 179.5465 70.6623 -53.2494 -169.5193 -53.3482 -177.2599 66.4701 -173.3481 62.7402 -53.5297 -69.4238 170.0579 53.9714 53.7988 -66.7195 177.194 174.3869 53.8686 -62.2179 54.2365 -67.1891 176.6085 177.4929 56.0673 -60.1351 -65.0469 173.5275 57.3251 -55.2874 -177.6494 65.8187 64.4874 -57.8745 -174.4065 -177.5875 60.0506 -56.4814 -54.7135 65.6002 -177.4875 67.3348 -172.3515 -55.4392 -176.6276 -56.3138 60.5984 55.4181 -64.8419 178.1147 177.5768 57.3168 -59.7266 -65.6518 174.0882 57.0448 -136.1848 46.7774 111.5979 -65.4399 -12.2068 170.7554 -60.4402 -179.9958 59.8098 56.8664 -62.6891 177.1164 -176.7263 63.7181 -56.4763 -176.6462 4.5329 0.3754 -178.4455 177.1302 -4.2269 0.0102 178.6531 -0.3214 -179.6891 178.4905 -0.8773 -0.4522 179.437 -179.0916 0.7976 -0.1209 -179.6877 179.2445 -0.3222 0.5056 -179.9274 -179.3833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379832 0.000000 2.268342 2.350435 0.000000 3.685424 2.918234 1.479472 0.000000 4.673092 4.264265 2.485178 1.549451 0.000000 4.485590 3.660843 2.509911 1.554500 2.553846 0.000000 5.158796 5.302035 3.117658 2.578718 1.550005 2.990480 0.000000 4.973090 4.816907 3.123148 2.573214 2.985417 1.547099 2.556912 0.000000 5.757246 5.734895 3.719674 3.008432 2.558282 2.555481 1.548431 1.548313 0.000000 1.425904 1.254256 1.374651 2.496050 3.704302 3.369542 4.488877 4.201884 5.023031 0.000000 1.512563 2.857996 3.676099 4.989069 6.067924 5.730059 6.657333 6.334433 7.225918 2.509324 0.000000 2.503787 3.020947 4.288137 5.413173 6.729588 5.794228 7.324326 6.458699 7.605399 3.058392 1.540388 0.000000 2.381953 4.337306 4.624512 6.064357 6.959714 6.789963 7.292961 7.114229 7.907123 3.734782 1.550432 2.543823 0.000000 3.716039 3.525457 5.318852 6.263102 7.642093 6.626775 8.411470 7.485377 8.677246 3.993957 2.583712 1.413157 3.588354 0.000000 2.944319 3.646148 4.410821 5.486181 6.833320 5.524070 7.189301 5.941352 7.216663 3.468944 2.545631 1.417789 3.135069 2.442464 0.000000 2.446890 2.991522 4.217612 5.364600 6.332906 6.352358 7.168658 7.171032 7.928062 3.004306 1.477575 2.530683 2.470861 2.905378 3.826699 0.000000 4.868306 4.461516 6.263850 7.067504 8.537578 7.159414 9.266273 7.999216 9.327668 5.020952 3.877510 2.451613 4.748989 1.413084 2.819675 4.317281 0.000000 4.305432 4.552119 5.508206 6.382545 7.815484 6.145851 8.166913 6.570552 7.980598 4.609414 3.851698 2.454746 4.418214 2.822951 1.410616 4.983096 2.442830 0.000000 5.111908 4.910225 6.351395 7.126523 8.621535 6.946876 9.162076 7.591949 9.016686 5.284420 4.378424 2.839587 5.092550 2.451124 2.448887 5.185854 1.412897 1.414784 0.000000 3.531359 3.669048 5.005622 5.999341 6.838060 7.125538 7.814655 8.053883 8.700229 3.870165 2.706061 3.642062 3.492750 3.678747 4.998231 1.230924 5.041290 6.070413 6.093898 0.000000 3.923043 2.499573 2.072268 1.105123 2.185592 2.177248 3.525232 3.513462 3.983823 2.553414 5.006512 5.368571 6.263110 5.997290 5.649904 5.128330 6.798682 6.487499 7.025694 5.604873 0.000000 4.577151 4.323089 2.684064 2.186004 1.106499 3.512262 2.201590 3.991674 3.523208 3.739677 5.904517 6.777141 6.733953 7.666896 7.072700 5.970396 8.697897 8.172924 8.931298 6.330435 2.537502 0.000000 5.631150 4.855436 3.417222 2.162232 1.108116 2.818330 2.174825 3.385948 2.827288 4.523634 6.965110 7.530191 7.957156 8.330573 7.643627 7.139015 9.154228 8.526877 9.249705 7.558241 2.448993 1.781670 0.000000 5.473836 4.319332 3.439556 2.171377 2.826458 1.109339 3.393192 2.181592 2.829815 4.247515 6.664925 6.680502 7.806075 7.379450 6.460761 7.158421 7.840700 6.975496 7.658430 7.829013 2.445492 3.830831 2.637844 0.000000 4.233548 3.233882 2.711000 2.182430 3.505716 1.105689 3.995311 2.200758 3.521581 3.141272 5.286571 5.086484 6.420994 5.830057 4.732012 5.992645 6.221745 5.199828 5.940953 6.836119 2.514722 4.342315 3.818628 1.781629 0.000000 4.573098 5.206125 2.870004 2.895393 2.198287 3.432587 1.111137 2.855122 2.183074 4.197260 6.081194 6.852381 6.523533 8.043205 6.694446 6.690593 8.957292 7.763629 8.839109 7.404287 3.909158 2.525341 3.099581 4.100800 4.263360 0.000000 6.085229 6.256174 4.105936 3.527631 2.185692 3.988463 1.106736 3.518148 2.194471 5.458273 7.576369 8.339573 8.144804 9.423867 8.251819 7.995753 10.322487 9.258807 10.253369 8.552016 4.348548 2.537679 2.487110 4.208457 5.037212 1.770033 0.000000 5.814800 5.553073 4.115160 3.527849 3.990375 2.186821 3.517273 1.106725 2.192399 5.056579 7.088307 7.014878 7.867340 7.984016 6.334518 8.001430 8.324331 6.751995 7.764661 8.925854 4.342093 5.039125 4.212319 2.503013 2.541214 3.859582 4.360542 0.000000 4.323619 4.651220 2.845457 2.862001 3.401623 2.183160 2.843723 1.109763 2.185027 3.840171 5.679443 5.836888 6.289995 6.985244 5.225026 6.665284 7.535775 5.935394 7.076928 7.641492 3.869682 4.231438 4.072115 3.095768 2.513058 2.693300 3.856846 1.775470 0.000000 6.596137 6.237516 4.435872 3.409150 2.836897 2.829488 2.178660 2.179742 1.109851 5.698196 8.035223 8.356163 8.832181 9.329194 8.006925 8.639804 9.928123 8.690557 9.639147 9.339412 4.190548 3.848105 2.654492 2.651462 3.842487 3.092168 2.496927 2.502259 3.095149 0.000000 6.343387 6.619320 4.502449 4.017006 3.519042 3.517358 2.192688 2.194309 1.107135 5.799499 7.818828 8.208388 8.328153 9.362446 7.696421 8.629771 9.990343 8.443224 9.577332 9.458466 5.039519 4.367504 3.836945 3.839519 4.368097 2.493869 2.542107 2.536110 2.509018 1.780093 0.000000 2.338752 3.224977 1.020268 2.179840 2.697628 3.040200 2.846582 3.158268 3.556866 2.058511 3.850407 4.619666 4.469791 5.807382 4.617602 4.539704 6.785680 5.795425 6.786884 5.381883 2.980994 2.821955 3.764049 4.028217 3.353332 2.258183 3.788092 4.186393 2.633475 4.448561 4.136615 0.000000 2.602090 4.708231 4.679367 6.125656 7.032026 6.648198 7.161390 6.767396 7.616763 3.968969 2.185812 2.760531 1.102362 3.981516 2.811268 3.425188 4.929520 4.045996 4.961447 4.530239 6.481701 6.941710 8.057233 7.715380 6.254853 6.335591 8.044098 7.434380 5.842231 8.595593 7.923069 4.392713 0.000000 3.369076 5.034424 5.636015 7.043241 7.988744 7.749453 8.379421 8.134693 8.980236 4.628785 2.185191 2.806777 1.102620 3.495120 3.515770 2.749550 4.576595 4.595753 5.044682 3.578291 7.150667 7.737479 8.960218 8.742109 7.300306 7.623281 9.232634 8.848594 7.316546 9.890815 9.410638 5.548576 1.792831 0.000000 2.599416 4.694386 4.650322 6.102679 6.776409 7.006401 7.067366 7.272113 7.862728 3.952326 2.188309 3.499651 1.102234 4.517119 4.123214 2.695302 5.760931 5.458481 6.160768 3.494726 6.342483 6.406812 7.806113 8.014954 6.803747 6.237949 7.811485 8.122032 6.460347 8.803467 8.254993 4.360944 1.797308 1.797378 0.000000 4.024657 3.653355 5.621767 6.532490 7.833059 7.092748 8.736647 8.064638 9.152954 4.248596 2.791075 2.171809 3.826893 1.094763 3.433478 2.520702 2.179976 3.917490 3.443293 2.958967 6.132987 7.725653 8.488429 7.788454 6.381694 8.394406 9.694241 8.647990 7.624393 9.768390 9.899169 6.157196 4.472534 3.626866 4.593916 0.000000 2.662232 3.861895 3.993325 5.148281 6.372886 5.153175 6.520228 5.316198 6.526570 3.334584 2.730196 2.179236 3.038820 3.435374 1.096107 4.169298 3.915659 2.175598 3.441166 5.394871 5.520257 6.646725 7.254057 6.174975 4.490932 5.933224 7.565516 5.734540 4.471560 7.400409 6.896752 3.989053 2.426040 3.661579 3.881093 4.337959 0.000000 5.812690 5.166277 7.150800 7.864598 9.340114 7.969643 10.164874 8.907588 10.235534 5.878248 4.756167 3.441051 5.637420 2.174939 3.915454 4.943164 1.095814 3.437751 2.178678 5.460018 7.480456 9.474979 9.889865 8.563030 7.018852 9.909250 11.209969 9.211121 8.513240 10.776281 10.944002 7.737725 5.913368 5.345778 6.614470 2.506391 5.011394 0.000000 4.961320 5.306888 5.944154 6.744859 8.140466 6.289200 8.322587 6.507213 7.957587 5.246182 4.719509 3.445622 5.136982 3.918843 2.174640 5.954928 3.437398 1.095928 2.180201 7.082883 6.973796 8.605583 8.838436 7.110209 5.340919 7.919422 9.415438 6.534699 5.843449 8.670462 8.310865 6.142607 4.567396 5.374741 6.141631 5.013310 2.502409 4.345773 0.000000 6.173061 5.847333 7.287821 7.960641 9.477882 7.630132 9.996556 8.250997 9.728710 6.276498 5.474132 3.935423 6.145403 3.444762 3.442430 6.253769 2.181207 2.182494 1.095838 7.117238 7.847057 9.854888 10.048743 8.267379 6.574594 9.719131 11.097604 8.298307 7.782351 10.301045 10.267360 7.739905 5.958022 6.045950 7.224750 4.349739 4.346830 2.513506 2.514392 0.000000 4.532823 4.430390 5.800771 6.663879 7.394164 7.868881 8.465412 8.870591 9.432768 4.739560 3.780367 4.656867 4.487112 4.515036 6.035459 2.304776 5.805026 7.051370 6.959315 1.074365 6.161135 6.789742 8.032162 8.486317 7.631614 8.114735 9.126985 9.765526 8.530495 10.009084 10.230054 6.210371 5.551385 4.478373 4.379495 3.642474 6.463296 6.070773 8.085412 7.940949 0.000000 0.5671727 0.1872229 0.1628328 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11610 LenP2D= 36797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -863.956374754974 -863.974814894706 -0.018440139732 -864.258865763135 -0.284050868428 -864.114315203989 0.144550559146 -864.378203640910 -0.263888436921 -864.397210197222 -0.019006556312 -864.399343365345 -0.002133168123 -864.399688730402 -0.000345365057 -864.399715570939 -0.000026840537 -864.399721079796 -0.000005508857 -864.399848122532 -0.000127042736 -864.399848698872 -0.000000576340 -864.399848572964 0.000000125907 -864.399848778647 -0.000000205683 -864.399848795018 -0.000000016370 -864.399848795661 -0.000000000643 -864.399848795826 -0.000000000165 -864.399848795874 -0.000000000048 -864.399848795927 -0.000000000053 -864.399848796 19 8.607889155727e+02 -5.091192835148e+03 1.827087537874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.17051542e-01 -2.23877249e-01 -7.45823444e-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 8 8 7 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 -0.007538592 0.002218029 -0.021250758 0.019702819 -0.010806412 0.059556567 -0.000885781 -0.012116250 0.014232905 0.007798949 0.011201815 0.008647267 -0.001916652 0.006409230 0.008251695 0.004374721 -0.005510578 0.006002962 -0.006214503 0.003254120 -0.002414788 -0.000923407 -0.007213474 -0.002237282 -0.004920964 -0.002984157 -0.006118007 -0.034000500 0.011534887 -0.047244850 -0.003763985 -0.003280465 -0.004904057 0.000349116 0.005521708 0.002387182 0.005562572 0.004291263 -0.009748103 0.004096688 0.005394046 0.002013509 -0.005236032 0.000482035 -0.005869124 -0.003323382 -0.028654045 -0.021935257 0.007597450 0.000305238 0.004644413 -0.003739015 -0.006688522 -0.003355694 0.004586938 -0.009389862 0.002524526 0.005101710 0.015288147 0.009050452 -0.001384751 -0.001218954 -0.013371320 0.001853509 -0.001349747 0.000773614 -0.000987112 -0.002068309 -0.000568788 -0.002169526 0.000560808 0.000196713 0.000760701 0.001870070 0.000605523 0.001430321 -0.000127327 -0.002457129 0.000181107 0.000784005 -0.000199063 0.000441502 -0.000454183 0.000014773 0.000936171 0.001541181 -0.001874668 0.000102062 0.000150251 0.002285186 -0.000601601 -0.000290924 -0.001178193 0.003525642 0.002762678 -0.002304124 -0.000834387 -0.004988541 0.000531037 0.004798450 0.000231040 0.000583138 -0.001717287 0.003576973 0.001857805 0.000073533 0.003457655 0.001093165 -0.002929353 -0.000093379 -0.001778061 0.004028910 -0.000205350 0.002823689 -0.002126359 -0.004453844 -0.001657118 0.002182050 -0.004594046 0.001346998 0.005728268 0.025653191 0.021043264 0.059556567 0.010240533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.413109781553 -864.413130664312 -0.000020882759 -864.413130497939 0.000000166373 -864.413130762003 -0.000000264064 -864.413130785627 -0.000000023624 -864.413130793520 -0.000000007893 -864.413130793924 -0.000000000404 -864.413130793927 -0.000000000003 -864.413130793980 -0.000000000054 -864.413130794 9 8.599242395001e+02 -5.053579553856e+03 1.808886929764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790172 -18.733508 -14.018759 -10.031838 -9.996950 -9.936271 -9.915401 -9.912567 -9.905470 -9.902969 -9.902189 -9.901627 -9.901318 -9.898878 -9.898420 -9.897465 -9.894601 -9.893513 -9.891921 -9.889590 -0.991684 -0.916033 -0.847070 -0.778026 -0.749440 -0.732047 -0.676065 -0.671841 -0.670737 -0.668612 -0.655280 -0.590470 -0.565947 -0.551169 -0.545736 -0.541105 -0.527463 -0.503088 -0.488941 -0.475180 -0.455901 -0.430301 -0.423431 -0.418089 -0.402119 -0.395951 -0.392195 -0.389804 -0.386782 -0.373745 -0.369287 -0.365913 -0.349255 -0.343525 -0.335678 -0.334447 -0.334028 -0.328866 -0.321821 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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 O O N 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 -0.330955 -0.219860 -0.399263 -0.085329 -0.426053 -0.410066 -0.421608 -0.415442 -0.379524 0.270745 0.066512 0.456371 -0.741271 -0.412695 -0.388042 0.276235 -0.225722 -0.244487 -0.244583 -0.535614 0.248892 0.221148 0.200291 0.200340 0.228629 0.189483 0.211463 0.208514 0.194838 0.198153 0.202693 0.307080 0.238822 0.230621 0.241190 0.249064 0.255352 0.228660 0.228434 0.230957 0.296026 0.00000 -9.93627 -9.91540 -9.91257 -9.90547 -9.90297 -9.90219 -9.90163 -9.90132 -9.89888 -9.89842 -9.89746 -9.89460 -9.89351 -9.89192 -9.88959 -0.99168 -0.91603 -0.84707 -0.77803 -0.74944 -0.73205 -0.67607 -0.67184 -0.67074 -0.66861 -0.65528 -0.59047 -0.56595 -0.55117 -0.54574 -0.54110 -0.52746 -0.50309 -0.48894 -0.47518 -0.45590 -0.43030 -0.42343 -0.41809 -0.40212 -0.39595 -0.39219 -0.38980 -0.38678 -0.37374 -0.36929 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79017 -18.73351 -14.01876 -10.03184 -9.99695 -9.93627 -9.91540 -9.91257 -9.90547 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85924 0.94666 0.92199 0.98758 1.28326 1.13497 0.24083 0.48300 0.34804 1.13252 0.85916 0.97380 0.85541 1.24473 1.08133 1.05727 0.39680 0.40018 0.25995 1.15911 0.83120 0.81924 0.71592 0.95023 1.18254 0.99275 0.10975 0.47606 0.17182 1.17437 0.81414 0.73010 0.59411 0.82836 0.88467 0.86990 0.03887 0.03565 0.09624 1.17429 0.81422 0.72206 0.64522 0.87373 0.90422 0.88250 0.09393 0.18578 0.13076 1.17430 0.81421 0.72410 0.63242 0.91770 0.85855 0.88023 0.19170 0.08791 0.12528 1.17430 0.81427 0.72266 0.62298 0.90348 0.87261 0.87621 0.19728 0.09082 0.13831 1.17430 0.81428 0.72251 0.62447 0.87083 0.90361 0.88045 0.10439 0.17321 0.13974 1.17431 0.81428 0.72317 0.62161 0.87929 0.85466 0.91806 0.13241 0.06652 0.19406 1.17451 0.81428 0.80170 0.13759 0.85646 0.78477 0.82879 0.05181 0.15038 0.09737 1.17449 0.81369 0.74540 0.59545 0.69642 0.90028 0.91787 0.02365 0.04254 0.04001 1.17440 0.81389 0.75513 0.40648 0.84440 0.87850 0.86017 0.03540 -0.14898 -0.06989 1.17425 0.81420 0.72815 0.71014 0.93263 0.93847 0.83958 0.22878 0.22420 0.13381 1.17438 0.81399 0.75287 0.57040 0.83397 0.93716 0.84217 0.15800 0.14192 0.16384 1.17437 0.81404 0.75094 0.54378 0.85308 0.91131 0.85453 0.21026 0.03118 0.23966 1.17452 0.81381 0.76113 0.23882 0.81012 0.88982 0.84815 0.15744 -0.02190 0.04571 1.17441 0.81413 0.75547 0.52407 0.84509 0.90730 0.85222 0.19726 -0.03300 0.18769 1.17441 0.81413 0.75401 0.53144 0.83520 0.92597 0.84460 0.11225 0.12128 0.12807 1.17442 0.81416 0.75542 0.53708 0.83600 0.92705 0.83867 0.14040 0.11096 0.10723 1.17452 0.81404 0.74148 0.58291 0.77632 0.91383 0.86427 0.23944 0.20002 0.23212 0.51393 0.23153 0.51330 0.26830 0.51243 0.28899 0.51277 0.29277 0.51320 0.25640 0.51547 0.30186 0.51462 0.27572 0.51484 0.27967 0.51362 0.28765 0.51333 0.29192 0.51524 0.28236 0.49204 0.19020 0.51036 0.25572 0.50816 0.25890 0.50891 0.25313 0.51333 0.23946 0.51561 0.23844 0.51611 0.25963 0.51653 0.26034 0.51611 0.25720 0.49936 0.21724 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 O O N 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 -0.338007 -0.261157 -0.408614 -0.066409 -0.426695 -0.406421 -0.412938 -0.407784 -0.378368 0.302336 0.050200 0.450501 -0.724197 -0.388710 -0.383140 0.282396 -0.224638 -0.241363 -0.241392 -0.538941 0.254542 0.218399 0.198584 0.194458 0.230409 0.182665 0.209664 0.205492 0.198735 0.194754 0.202402 0.317760 0.233918 0.232949 0.237959 0.247211 0.245949 0.224266 0.223131 0.226687 0.283407 0.00000 -7.56916524e-01 -6.38807792e-02 -7.01916497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9239 -0.1624 -1.7841 2.6288 -104.2972 -110.6511 -118.2545 0.2934 2.2775 1.9127 6.7704 0.4165 -7.1869 0.2934 2.2775 1.9127 0.3462 10.3099 -1.0479 37.4100 4.0149 33.7540 12.5403 8.4895 14.7870 2.7952 -6730.9475 -1714.7737 -802.4687 -12.6710 107.7068 24.2844 89.1946 14.6302 5.6152 -1370.7530 -1221.1197 -419.7823 -25.4807 54.4649 28.8661 0 -864.4131308 5.051E-9 1.619E-5 5.0336245,0.3096653,-5.3432898,0.2181368,1.6932837,1.4220306 C01 [X(C17H21N1O2)] -0.7569165 -0.0638808 -0.7019165 @ 0.000023737 0.000008065 -0.000012952 0.000042408 -0.000014401 0.000074478 0.000025857 0.000018820 0.000019883 0.000012459 0.000010365 0.000019545 -0.000019724 0.000012181 0.000005373 -0.000007557 0.000003841 -0.000013908 0.000006896 -0.000002704 0.000011280 0.000018979 -0.000005387 0.000019736 -0.000006058 0.000011228 0.000003538 -0.000056142 -0.000012678 -0.000065729 -0.000014063 0.000024229 0.000061130 -0.000019870 -0.000005794 -0.000015682 -0.000000536 0.000004213 -0.000031007 0.000006139 0.000006900 0.000004997 0.000001053 -0.000013746 -0.000009625 -0.000008151 -0.000035923 -0.000020334 0.000003451 0.000000955 -0.000004683 -0.000007207 0.000002970 -0.000007701 -0.000000032 -0.000002547 -0.000014227 0.000009457 0.000018636 -0.000010641 -0.000002333 -0.000015575 -0.000019101 0.000005045 -0.000007316 0.000001554 -0.000003112 -0.000005640 0.000007414 -0.000005037 0.000001439 0.000002572 -0.000001376 -0.000000492 -0.000005182 0.000006488 0.000008122 0.000002472 -0.000003354 0.000007582 0.000008973 0.000002161 -0.000002650 -0.000000126 0.000000941 -0.000000756 -0.000009286 -0.000000804 0.000000837 0.000006751 -0.000002179 0.000004693 0.000000723 -0.000005030 -0.000013394 -0.000012531 -0.000004573 -0.000006802 -0.000002662 0.000003606 -0.000001160 0.000008551 -0.000005229 0.000010343 0.000006738 0.000002874 0.000001240 -0.000000482 -0.000004632 0.000006858 -0.000007818 0.000003146 -0.000005583 -0.000002241 -0.000006294 -0.000002795 -0.000011206 0.000002380 -0.000006269 -0.000009596 0.000006215 -0.000001901 0.000021015 250.18739999999985 AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210084 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22042.inp" -scrdir="/scratch/" chk=000210084-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 000210084 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000018 0.018328 0.006830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.622966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.3552909636 242 564 242 73 73 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 41 41 41 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 0 250.18739999999985 AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379833 0.000000 2.268342 2.350435 0.000000 3.685424 2.918233 1.479471 0.000000 4.673091 4.264264 2.485178 1.549451 0.000000 4.485591 3.660843 2.509911 1.554500 2.553846 0.000000 5.158795 5.302034 3.117658 2.578718 1.550004 2.990480 0.000000 4.973090 4.816906 3.123148 2.573213 2.985417 1.547098 2.556912 0.000000 5.757246 5.734895 3.719673 3.008432 2.558282 2.555481 1.548431 1.548314 0.000000 1.425904 1.254256 1.374651 2.496050 3.704302 3.369543 4.488876 4.201884 5.023031 0.000000 1.512563 2.857997 3.676099 4.989069 6.067924 5.730060 6.657333 6.334433 7.225918 2.509323 0.000000 2.503787 3.020948 4.288136 5.413173 6.729588 5.794228 7.324325 6.458699 7.605398 3.058392 1.540388 0.000000 2.381953 4.337307 4.624513 6.064357 6.959713 6.789963 7.292961 7.114229 7.907123 3.734782 1.550432 2.543823 0.000000 3.716038 3.525457 5.318852 6.263101 7.642092 6.626775 8.411469 7.485377 8.677246 3.993956 2.583712 1.413157 3.588353 0.000000 2.944319 3.646148 4.410821 5.486181 6.833319 5.524070 7.189300 5.941352 7.216663 3.468943 2.545631 1.417788 3.135069 2.442463 0.000000 2.446890 2.991522 4.217612 5.364599 6.332906 6.352359 7.168657 7.171032 7.928062 3.004306 1.477574 2.530683 2.470860 2.905378 3.826698 0.000000 4.868305 4.461516 6.263849 7.067503 8.537577 7.159414 9.266272 7.999216 9.327668 5.020952 3.877510 2.451613 4.748989 1.413084 2.819674 4.317281 0.000000 4.305432 4.552119 5.508206 6.382545 7.815484 6.145852 8.166913 6.570552 7.980599 4.609413 3.851697 2.454746 4.418214 2.822951 1.410616 4.983096 2.442830 0.000000 5.111909 4.910226 6.351396 7.126523 8.621534 6.946876 9.162075 7.591949 9.016687 5.284420 4.378424 2.839588 5.092551 2.451125 2.448887 5.185855 1.412897 1.414784 0.000000 3.531359 3.669048 5.005623 5.999341 6.838060 7.125538 7.814654 8.053883 8.700228 3.870166 2.706061 3.642062 3.492750 3.678747 4.998231 1.230924 5.041290 6.070413 6.093899 0.000000 3.923043 2.499573 2.072268 1.105123 2.185592 2.177248 3.525231 3.513462 3.983823 2.553414 5.006512 5.368571 6.263110 5.997289 5.649904 5.128330 6.798682 6.487500 7.025695 5.604873 0.000000 4.577151 4.323089 2.684064 2.186004 1.106498 3.512263 2.201589 3.991673 3.523207 3.739677 5.904516 6.777141 6.733953 7.666895 7.072700 5.970396 8.697897 8.172924 8.931299 6.330435 2.537502 0.000000 5.631150 4.855436 3.417222 2.162232 1.108116 2.818330 2.174824 3.385948 2.827287 4.523634 6.965109 7.530191 7.957156 8.330572 7.643626 7.139015 9.154227 8.526877 9.249705 7.558241 2.448993 1.781669 0.000000 5.473837 4.319332 3.439556 2.171377 2.826458 1.109339 3.393191 2.181592 2.829815 4.247516 6.664925 6.680502 7.806075 7.379450 6.460761 7.158421 7.840700 6.975496 7.658431 7.829013 2.445492 3.830831 2.637844 0.000000 4.233549 3.233881 2.711000 2.182430 3.505716 1.105689 3.995311 2.200757 3.521581 3.141272 5.286571 5.086484 6.420994 5.830057 4.732011 5.992645 6.221745 5.199828 5.940953 6.836120 2.514723 4.342316 3.818629 1.781629 0.000000 4.573098 5.206124 2.870003 2.895392 2.198287 3.432586 1.111137 2.855121 2.183074 4.197259 6.081193 6.852380 6.523534 8.043204 6.694445 6.690592 8.957291 7.763629 8.839109 7.404286 3.909157 2.525341 3.099580 4.100799 4.263359 0.000000 6.085229 6.256173 4.105935 3.527631 2.185691 3.988463 1.106736 3.518148 2.194471 5.458273 7.576368 8.339572 8.144803 9.423866 8.251819 7.995753 10.322487 9.258807 10.253369 8.552016 4.348548 2.537678 2.487110 4.208457 5.037212 1.770033 0.000000 5.814801 5.553073 4.115160 3.527849 3.990375 2.186821 3.517273 1.106725 2.192399 5.056578 7.088307 7.014877 7.867340 7.984015 6.334518 8.001429 8.324330 6.751995 7.764661 8.925854 4.342093 5.039125 4.212319 2.503014 2.541213 3.859582 4.360543 0.000000 4.323619 4.651219 2.845456 2.862000 3.401623 2.183159 2.843723 1.109763 2.185028 3.840171 5.679443 5.836888 6.289995 6.985243 5.225026 6.665283 7.535774 5.935394 7.076928 7.641492 3.869682 4.231438 4.072116 3.095768 2.513057 2.693300 3.856846 1.775470 0.000000 6.596138 6.237516 4.435872 3.409150 2.836897 2.829488 2.178660 2.179742 1.109851 5.698197 8.035223 8.356163 8.832182 9.329194 8.006925 8.639804 9.928123 8.690557 9.639147 9.339412 4.190548 3.848105 2.654493 2.651462 3.842487 3.092169 2.496927 2.502259 3.095149 0.000000 6.343387 6.619320 4.502448 4.017006 3.519042 3.517357 2.192688 2.194309 1.107135 5.799499 7.818829 8.208388 8.328154 9.362446 7.696422 8.629771 9.990343 8.443225 9.577333 9.458467 5.039519 4.367504 3.836944 3.839519 4.368097 2.493870 2.542106 2.536111 2.509019 1.780093 0.000000 2.338752 3.224977 1.020268 2.179840 2.697628 3.040201 2.846582 3.158268 3.556866 2.058510 3.850407 4.619665 4.469791 5.807381 4.617601 4.539703 6.785679 5.795424 6.786884 5.381883 2.980995 2.821955 3.764049 4.028217 3.353332 2.258183 3.788092 4.186393 2.633475 4.448562 4.136615 0.000000 2.602089 4.708230 4.679367 6.125655 7.032025 6.648198 7.161389 6.767395 7.616762 3.968968 2.185812 2.760531 1.102362 3.981515 2.811267 3.425187 4.929520 4.045996 4.961447 4.530238 6.481700 6.941709 8.057232 7.715379 6.254852 6.335590 8.044097 7.434380 5.842231 8.595592 7.923069 4.392712 0.000000 3.369075 5.034424 5.636015 7.043240 7.988743 7.749453 8.379420 8.134693 8.980235 4.628784 2.185191 2.806777 1.102619 3.495120 3.515770 2.749549 4.576595 4.595752 5.044683 3.578291 7.150667 7.737479 8.960217 8.742109 7.300306 7.623280 9.232633 8.848594 7.316545 9.890815 9.410639 5.548575 1.792831 0.000000 2.599416 4.694386 4.650322 6.102678 6.776408 7.006401 7.067365 7.272113 7.862728 3.952325 2.188309 3.499650 1.102233 4.517118 4.123213 2.695302 5.760930 5.458480 6.160768 3.494726 6.342483 6.406811 7.806112 8.014954 6.803747 6.237949 7.811484 8.122031 6.460346 8.803467 8.254993 4.360943 1.797308 1.797378 0.000000 4.024657 3.653356 5.621767 6.532490 7.833059 7.092748 8.736647 8.064638 9.152954 4.248596 2.791075 2.171809 3.826892 1.094763 3.433478 2.520702 2.179975 3.917490 3.443293 2.958968 6.132987 7.725653 8.488429 7.788455 6.381694 8.394405 9.694240 8.647989 7.624393 9.768391 9.899169 6.157196 4.472534 3.626866 4.593916 0.000000 2.662232 3.861895 3.993324 5.148281 6.372885 5.153175 6.520227 5.316198 6.526570 3.334583 2.730196 2.179235 3.038820 3.435373 1.096107 4.169297 3.915659 2.175598 3.441166 5.394870 5.520257 6.646725 7.254056 6.174975 4.490931 5.933223 7.565516 5.734540 4.471559 7.400410 6.896752 3.989052 2.426040 3.661579 3.881092 4.337959 0.000000 5.812691 5.166277 7.150801 7.864599 9.340114 7.969644 10.164874 8.907589 10.235534 5.878248 4.756167 3.441052 5.637420 2.174940 3.915454 4.943164 1.095815 3.437751 2.178678 5.460019 7.480457 9.474980 9.889865 8.563030 7.018852 9.909249 11.209969 9.211121 8.513240 10.776282 10.944002 7.737725 5.913368 5.345778 6.614469 2.506391 5.011394 0.000000 4.961321 5.306888 5.944154 6.744859 8.140466 6.289201 8.322587 6.507213 7.957587 5.246182 4.719510 3.445622 5.136982 3.918843 2.174640 5.954928 3.437397 1.095928 2.180201 7.082883 6.973797 8.605583 8.838436 7.110210 5.340919 7.919422 9.415438 6.534699 5.843449 8.670462 8.310865 6.142607 4.567396 5.374741 6.141631 5.013310 2.502409 4.345773 0.000000 6.173061 5.847333 7.287821 7.960640 9.477882 7.630131 9.996556 8.250996 9.728709 6.276497 5.474132 3.935424 6.145403 3.444762 3.442430 6.253769 2.181207 2.182494 1.095838 7.117238 7.847057 9.854888 10.048743 8.267379 6.574593 9.719130 11.097603 8.298307 7.782350 10.301045 10.267360 7.739904 5.958022 6.045950 7.224750 4.349739 4.346830 2.513506 2.514392 0.000000 4.532823 4.430390 5.800772 6.663879 7.394163 7.868881 8.465411 8.870591 9.432768 4.739560 3.780367 4.656868 4.487112 4.515036 6.035459 2.304776 5.805027 7.051370 6.959315 1.074365 6.161135 6.789742 8.032161 8.486316 7.631614 8.114734 9.126984 9.765526 8.530494 10.009084 10.230054 6.210371 5.551385 4.478373 4.379495 3.642474 6.463295 6.070774 8.085412 7.940949 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,13,16,19,9,17,18,7,8,14,15,5,6,12,4,10,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:1.2,3.2,4.3,6.3,7.3,10.3,11.3,14.3,16.3,19.1/rA:41OO1NCCCCCCC3CC3CC3C3C2C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s3;s1;s11;s11;s12;s12;s11;s14;s15;s17s18;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5671727 0.1872229 0.1628328 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= 13203 NPrTT= 66913 LenC2= 11610 LenP2D= 36797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.16D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -863.982061333663 -863.938904532295 0.043156801368 -864.230412462302 -0.291507930006 -864.176510748884 0.053901713418 -864.373719375363 -0.197208626480 -864.410093982775 -0.036374607412 -864.411555786365 -0.001461803590 -864.412551213250 -0.000995426884 -864.412646465356 -0.000095252106 -864.412658147859 -0.000011682504 -864.413126216661 -0.000468068802 -864.413126868684 -0.000000652023 -864.413126690655 0.000000178029 -864.413127000171 -0.000000309516 -864.413127019461 -0.000000019290 -864.413127021653 -0.000000002192 -864.413127022058 -0.000000000405 -864.413127022068 -0.000000000010 -864.413127022064 0.000000000004 -864.413127022 19 8.599242495058e+02 -5.053579616495e+03 1.808886949004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469291. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.88D+02 7.03D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.69D+01 1.28D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.68D-01 1.18D-01. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.18D-04 1.20D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.07D-08 1.84D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.58D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.21D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.579 2.386 200.414 -22.435 10.003 158.158 304.342 1.036 351.924 -69.397 32.573 312.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3644.700S 2017-11-11T11:42:44.000+01:00 -18.79017 -18.73351 -14.01876 -10.03184 -9.99695 -9.93627 -9.91540 -9.91257 -9.90547 -9.90297 -9.90219 -9.90163 -9.90132 -9.89888 -9.89842 -9.89746 -9.89460 -9.89351 -9.89192 -9.88959 -0.99168 -0.91603 -0.84707 -0.77803 -0.74944 -0.73205 -0.67607 -0.67184 -0.67074 -0.66861 -0.65528 -0.59047 -0.56595 -0.55117 -0.54574 -0.54110 -0.52746 -0.50309 -0.48894 -0.47518 -0.45590 -0.43030 -0.42343 -0.41809 -0.40212 -0.39595 -0.39220 -0.38980 -0.38678 -0.37374 -0.36929 -0.36591 -0.34925 -0.34352 -0.33568 -0.33445 -0.33403 -0.32887 -0.32182 -0.31311 -0.30451 -0.29851 -0.29414 -0.28015 -0.26894 -0.26381 -0.25083 -0.24258 -0.24163 -0.22453 -0.22086 -0.20853 -0.20658 -0.04157 -0.03216 -0.01118 0.00361 0.00970 0.05749 0.08192 0.08797 0.09250 0.09787 0.10239 0.10434 0.10829 0.11140 0.11550 0.12149 0.12837 0.13279 0.13610 0.14168 0.14386 0.15162 0.15573 0.15905 0.17167 0.17891 0.18098 0.18142 0.18606 0.18745 0.18955 0.19760 0.20142 0.20539 0.20945 0.21001 0.21503 0.21850 0.22922 0.23070 0.23319 0.24328 0.25606 0.26066 0.26408 0.27217 0.27823 0.28655 0.29184 0.30143 0.30235 0.31034 0.31503 0.32420 0.32616 0.33124 0.33645 0.34475 0.35158 0.35428 0.36700 0.36913 0.37192 0.38001 0.38468 0.39195 0.39871 0.40426 0.41506 0.41829 0.42123 0.43040 0.43873 0.44873 0.45875 0.46109 0.47043 0.47635 0.48082 0.48308 0.49341 0.49490 0.50948 0.51700 0.52341 0.54338 0.54906 0.56700 0.58631 0.60842 0.62429 0.62628 0.64444 0.65452 0.66150 0.66567 0.67808 0.68744 0.72080 0.73660 0.77765 0.78180 0.79254 0.81806 0.83986 0.85439 0.86412 0.88372 0.89395 0.90227 0.91130 0.93295 0.94457 0.95758 0.96592 0.96966 0.98074 0.98230 0.98806 1.02449 1.04451 1.05030 1.05679 1.07161 1.10429 1.10682 1.10738 1.11755 1.12898 1.14213 1.14964 1.16461 1.17673 1.20051 1.20808 1.21672 1.22284 1.26604 1.29283 1.31106 1.33074 1.35818 1.38389 1.41298 1.43017 1.49646 1.52873 1.73733 1.81217 22.31067 22.39916 22.45925 22.46992 22.55945 22.56694 22.59355 22.60156 22.61732 22.65513 22.65983 22.66673 22.67626 22.68924 22.70359 22.76930 22.78872 31.50969 41.56115 41.57937 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 O O N 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 -0.338037 -0.261181 -0.408646 -0.066342 -0.426717 -0.406438 -0.412941 -0.407801 -0.378341 0.302409 0.050211 0.450470 -0.724187 -0.388673 -0.383155 0.282394 -0.224647 -0.241362 -0.241385 -0.538945 0.254532 0.218397 0.198588 0.194456 0.230410 0.182665 0.209663 0.205493 0.198736 0.194749 0.202398 0.317766 0.233914 0.232944 0.237954 0.247207 0.245949 0.224268 0.223131 0.226685 0.283408 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 O O N C C C C C C C C C C C C C C C C C -0.338037 -0.261181 -0.090880 0.188189 -0.009732 0.018428 -0.020613 -0.003572 0.018806 0.302409 0.050211 0.450470 -0.019375 -0.141466 -0.137206 0.282394 -0.000378 -0.018231 -0.014700 -0.255537 0.00000 -7.53266191e-01 6.50144449e-02 7.05702791e-01 2.05578613e+02 2.38648563e+00 2.00414067e+02 -2.24354195e+01 1.00026851e+01 1.58157893e+02 -4.4485 -0.0009 -0.0007 0.0001 5.3449 7.1188 25.6923 36.6686 45.8264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3112 36.3386 43.6187 55.5788 66.8757 81.2022 98.1284 122.3601 148.4828 180.1547 209.2410 222.0713 231.3180 232.3150 251.4273 283.8726 311.3881 343.1390 375.3980 390.2645 403.2577 420.1464 445.4366 460.2093 473.7132 497.5555 547.5897 570.1927 605.3547 616.5886 621.3082 628.6825 672.5797 690.5802 698.2733 703.0431 709.8500 771.4036 771.7713 791.0739 824.6932 834.7700 852.7470 863.4590 878.4129 902.1593 919.7040 925.9228 935.5239 978.6218 990.7812 995.3292 1007.8391 1018.0656 1024.3919 1044.4666 1053.3989 1061.5224 1078.0992 1080.9055 1089.4514 1111.8783 1150.7025 1156.8194 1160.6734 1172.2355 1184.3043 1191.9863 1236.9049 1242.2347 1257.7635 1272.1700 1302.4991 1320.3754 1323.6590 1330.1480 1334.2463 1350.4075 1354.3312 1364.8612 1382.4612 1386.5340 1436.7388 1451.3893 1457.3765 1458.5162 1460.0829 1465.2778 1465.4430 1471.3461 1482.1337 1483.1080 1594.9727 1613.4385 1674.4824 2139.9318 2954.8664 2966.4061 2968.1971 2976.8141 2983.4056 3004.2095 3027.0843 3029.6884 3034.6553 3038.8514 3045.6541 3051.4799 3111.8780 3114.7528 3121.9545 3130.6314 3143.0842 3153.9163 3165.7166 3428.8776 3571.6068 5.3109 3.6289 3.4511 4.5011 4.2702 4.8772 5.3922 4.1842 4.2353 3.2900 2.4418 2.7337 2.8399 3.0300 1.5409 3.1821 3.0081 2.8730 2.4689 3.0479 2.8384 3.9790 5.5625 2.3982 2.0315 3.8234 1.2571 4.2080 3.9082 6.2410 3.1400 1.2582 1.2599 5.7408 6.5853 2.2933 4.0821 1.5679 1.8487 3.5429 2.6723 1.8107 1.2673 2.4561 2.5400 2.2109 1.5419 1.4456 2.7141 1.3865 4.8413 1.4012 2.9915 2.7500 2.5006 1.5471 1.9405 2.0883 1.7899 1.6799 1.7266 1.0447 2.1811 1.9712 3.2016 1.0586 1.9037 1.1795 3.5622 1.3408 1.2710 1.3096 1.6718 1.3237 1.4896 1.3644 1.4378 1.4421 1.4596 1.3790 5.5079 1.2943 2.2251 1.0989 1.1712 1.0840 1.4160 1.0894 1.0512 1.0969 1.7266 1.3360 6.3045 6.0669 10.5170 6.0352 1.0669 1.0643 1.0616 1.0627 1.0622 1.0340 1.0927 1.0961 1.0917 1.0962 1.1014 1.1019 1.1007 1.1015 1.0845 1.0878 1.0929 1.0956 1.1007 1.1596 1.0765 0.0020 0.0028 0.0039 0.0082 0.0113 0.0189 0.0306 0.0369 0.0550 0.0629 0.0630 0.0794 0.0895 0.0964 0.0574 0.1511 0.1718 0.1993 0.2050 0.2735 0.2720 0.4138 0.6503 0.2993 0.2686 0.5577 0.2221 0.8061 0.8438 1.3980 0.7142 0.2930 0.3358 1.6131 1.8918 0.6678 1.2119 0.5497 0.6488 1.3063 1.0708 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