Gaussian 09 GINC-KIMIK2022 CBGUSER 000289929 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27526.inp" -scrdir="/scratch/" chk=000289929.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 000289929 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 R43 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 7 27 10 8 10 11 5 7 25 9 26 7 8 9 21 10 22 23 12 24 13 14 15 16 17 28 29 30 31 32 33 34 35 36 18 37 19 38 20 39 20 40 41 1.4151 0.9932 1.2136 1.4929 1.3905 1.5097 1.4373 1.4936 1.0399 1.5147 1.037 1.5561 1.5458 1.5504 1.1129 1.5578 1.1106 1.1103 1.5161 1.1181 1.5375 1.5371 1.5367 1.4028 1.4025 1.094 1.0941 1.1019 1.0947 1.098 1.095 1.1031 1.0938 1.0945 1.3979 1.0878 1.3971 1.0933 1.3981 1.0885 1.3987 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 22 5 5 5 6 6 12 2 2 3 3 3 3 13 13 14 9 9 16 11 11 11 28 28 29 11 11 11 31 31 32 11 11 11 34 34 35 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 10 11 11 7 25 25 9 26 26 8 9 21 9 21 21 4 6 10 6 10 10 6 22 23 22 23 23 6 12 24 12 24 24 3 7 7 13 14 15 14 15 15 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 110.7662 113.4343 122.8338 123.6054 109.4571 107.6871 109.9034 109.4434 106.1465 109.3397 105.2962 104.2628 110.3454 114.2393 110.7983 111.4809 110.1004 109.8939 111.4034 107.8067 111.2549 106.2442 106.3823 110.1049 109.9145 110.8775 111.9829 107.5948 106.2166 108.6059 109.4179 112.3858 110.7423 109.3759 126.8318 125.2647 107.8285 107.9279 110.2472 107.8201 110.1844 110.6437 109.9666 118.9904 121.3372 119.6709 112.1869 111.3797 110.9095 107.882 107.159 107.0788 112.54 110.0577 112.2733 106.5856 108.4156 106.6433 111.1492 111.416 112.1328 107.0892 106.8348 107.9597 120.0642 120.4129 119.521 120.0244 120.1941 119.7814 120.1863 119.8232 119.9901 120.2575 119.7526 119.9898 119.7957 120.1112 120.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 27 27 27 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 7 7 25 25 5 5 5 25 25 25 4 4 4 26 26 26 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 1 1 4 4 6 6 5 5 6 6 24 24 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 17 17 9 9 16 16 12 12 37 37 12 12 38 38 16 16 39 39 17 17 40 40 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 6 10 6 22 23 6 22 23 2 7 2 7 13 14 15 13 14 15 9 26 9 26 1 6 10 1 6 10 6 12 24 6 12 24 1 4 10 1 4 10 1 4 10 3 22 23 3 22 23 3 22 23 5 12 24 5 12 24 5 12 24 2 3 2 3 2 3 16 17 16 17 16 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -87.5133 153.8838 36.4088 -1.8058 -122.0154 119.6264 174.2382 54.0286 -64.3295 172.93 -4.0344 -3.0789 179.9567 -112.3939 7.9955 128.0535 63.2473 -176.3633 -56.3053 10.3092 -107.5837 -109.1384 132.9687 -119.6067 0.2692 116.3851 -1.5336 118.3424 -125.5418 -16.6879 104.4036 -136.266 99.1895 -139.719 -20.3887 -129.6297 110.3639 -8.9882 109.7938 -10.2126 -129.5647 -10.0238 -130.0302 110.6177 6.765 126.4737 -113.3371 120.5467 -119.7446 0.4446 -112.5399 7.1688 127.3581 15.9694 -102.6605 134.6793 -98.4222 142.9479 20.2877 135.018 16.3881 -106.2721 -49.1809 127.8434 74.0853 -108.8904 -168.8431 8.1812 110.1544 -69.3937 -132.6295 47.8224 -9.2023 171.2496 59.7582 -179.1924 -60.0362 -60.6706 60.3787 179.535 177.5077 -61.443 57.7133 -63.0068 178.2723 59.65 56.0164 -62.7045 178.6732 178.2387 59.5178 -59.1045 59.9765 179.3292 -59.5334 -57.8389 61.5138 -177.3489 -179.7886 -60.4359 60.7015 -179.9159 -0.4287 -0.3602 179.1271 179.8479 -0.0474 0.3028 -179.5924 0.1532 179.9294 -179.3386 0.4376 -0.0384 -179.8926 179.8573 0.0031 0.1124 179.9063 -179.6635 0.1305 -0.1699 -179.9639 179.684 -0.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 11745 LenP2D= 37817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.43D-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 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00272 0.00275 0.00289 0.00324 0.00476 0.00689 0.00851 0.00899 0.01258 0.01483 0.01973 0.02035 0.02085 0.02089 0.02106 0.02111 0.02115 0.02116 0.02127 0.02438 0.02856 0.03603 0.04154 0.04458 0.04649 0.04767 0.05058 0.05220 0.05471 0.05489 0.05512 0.05605 0.05652 0.05716 0.05732 0.06050 0.06233 0.06437 0.06546 0.07257 0.07537 0.08514 0.09043 0.09737 0.10407 0.10869 0.13396 0.14748 0.15399 0.15731 0.15866 0.15923 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16022 0.16051 0.16131 0.16200 0.16772 0.17681 0.18810 0.21994 0.22031 0.22235 0.23586 0.24377 0.24957 0.25564 0.26386 0.27049 0.27644 0.28493 0.28771 0.29037 0.29247 0.30310 0.31177 0.31492 0.31984 0.32272 0.32480 0.32552 0.32683 0.32947 0.33478 0.33763 0.33913 0.34263 0.34302 0.34342 0.34377 0.34419 0.34620 0.34768 0.34949 0.35005 0.35055 0.35262 0.39150 0.40701 0.41343 0.41657 0.41892 0.42130 0.44371 0.45310 0.45790 0.45904 0.47844 0.48629 0.83830 RFO step: Lambda=-5.75415271D-08. 1 2 0.00060278 0.00000026 0.00000033 0.00000030 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 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 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 2.73529 1.89149 2.40426 2.81401 2.59751 2.85502 2.74343 2.84560 1.94910 2.86753 1.94916 2.94214 2.95157 2.94706 2.07935 2.91645 2.08821 2.09137 2.88412 2.09123 2.93516 2.92477 2.93216 2.68030 2.68294 2.08962 2.08826 2.08364 2.08696 2.08610 2.08824 2.08092 2.08808 2.08816 2.66756 2.07440 2.67168 2.07046 2.67259 2.07111 2.67102 2.07129 2.07097 1.85048 1.96245 2.15559 2.15306 1.91109 1.92111 1.89251 1.87873 1.89171 1.93480 1.81713 1.83044 1.92304 1.96680 1.93880 1.97723 1.92104 2.02613 1.88328 1.83955 1.96029 1.83380 1.85380 1.92560 1.92763 1.93528 1.94159 1.88061 1.79751 1.95334 1.87024 2.01383 1.93541 1.88816 2.24697 2.13376 1.90164 1.89079 1.91769 1.90054 1.92320 1.93050 1.90101 2.07390 2.13696 2.07186 1.93649 1.92081 1.92342 1.88882 1.89836 1.89504 1.96426 1.89284 1.94877 1.87593 1.90039 1.87830 1.93688 1.90872 1.93051 1.89860 1.89620 1.89209 2.11256 2.08334 2.08726 2.09923 2.10037 2.08359 2.09309 2.09390 2.09620 2.10439 2.08602 2.09277 2.08524 2.09828 2.09966 -1.71941 2.47671 0.42522 -0.01410 -2.11269 2.09321 2.96586 0.86726 -1.21002 2.91397 -0.18419 -0.06625 3.11876 -1.78513 0.31673 2.39748 1.17742 -3.00391 -0.92316 0.36701 -1.72670 -1.71186 2.47762 -2.23420 -0.03701 1.95027 -0.13776 2.05944 -2.23647 -0.53671 1.63699 -2.57899 1.52948 -2.58000 -0.51280 -2.37581 1.77664 -0.29714 1.83784 -0.29290 -2.36668 -0.29563 -2.42637 1.78304 0.19966 2.29197 -1.89862 2.17332 -2.01756 0.07504 -1.86976 0.22255 2.31514 0.49885 -1.63466 2.49438 -1.46665 2.68303 0.52889 2.59666 0.46316 -1.69098 -0.62454 2.47700 1.49590 -1.68574 -2.79648 0.30506 1.68401 -1.42399 -2.55139 0.62380 -0.37251 2.80268 1.06411 -3.12904 -1.03957 -1.03431 1.05573 -3.13798 -3.13727 -1.04723 1.04224 -1.09506 3.11507 1.04840 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-0.00068 -0.00082 -0.00067 -0.00076 -0.00090 -0.00074 -0.00029 -0.00010 0.00000 -0.00019 0.00000 0.00010 -0.00014 0.00005 0.00015 -0.00004 -0.00005 -0.00010 -0.00011 0.00001 0.00000 0.00019 0.00013 0.00004 -0.00002 -0.00013 -0.00019 -0.00040 -0.00026 -0.00033 -0.00031 -0.00017 -0.00024 -0.00029 -0.00015 -0.00022 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 0.00006 0.00004 0.00012 -0.00001 -0.00003 0.00005 -0.00007 -0.00009 -0.00001 0.00003 -0.00004 0.00008 0.00002 -0.00003 -0.00012 -0.00010 -0.00018 -0.00002 0.00003 0.00004 0.00010 0.00005 0.00002 0.00014 0.00010 -0.00002 -0.00003 -0.00008 -0.00008 0.00001 0.00001 0.00005 0.00005 2.73545 1.89159 2.40420 2.81421 2.59757 2.85492 2.74332 2.84551 1.94912 2.86736 1.94917 2.94218 2.95167 2.94729 2.07927 2.91642 2.08824 2.09133 2.88420 2.09118 2.93518 2.92468 2.93213 2.68028 2.68298 2.08962 2.08826 2.08367 2.08696 2.08610 2.08824 2.08093 2.08808 2.08816 2.66763 2.07439 2.67164 2.07047 2.67256 2.07111 2.67107 2.07130 2.07097 1.85029 1.96240 2.15527 2.15333 1.91109 1.92119 1.89252 1.87876 1.89182 1.93493 1.81711 1.83036 1.92322 1.96672 1.93882 1.97721 1.92102 2.02603 1.88330 1.83962 1.96021 1.83391 1.85384 1.92544 1.92756 1.93533 1.94168 1.88065 1.79755 1.95326 1.87050 2.01362 1.93535 1.88824 2.24704 2.13369 1.90164 1.89082 1.91756 1.90063 1.92329 1.93047 1.90097 2.07394 2.13691 2.07186 1.93659 1.92092 1.92337 1.88881 1.89828 1.89495 1.96429 1.89284 1.94872 1.87591 1.90040 1.87831 1.93692 1.90875 1.93058 1.89855 1.89609 1.89210 2.11256 2.08341 2.08720 2.09921 2.10034 2.08363 2.09308 2.09385 2.09626 2.10440 2.08605 2.09273 2.08523 2.09834 2.09961 -1.71906 2.47706 0.42547 -0.01353 -2.11212 2.09388 2.96573 0.86714 -1.21005 2.91361 -0.18454 -0.06586 3.11918 -1.78374 0.31816 2.39883 1.17799 -3.00329 -0.92262 0.36733 -1.72662 -1.71159 2.47765 -2.23455 -0.03745 1.94996 -0.13802 2.05908 -2.23669 -0.53673 1.63670 -2.57908 1.52969 -2.58007 -0.51265 -2.37552 1.77697 -0.29680 1.83825 -0.29244 -2.36621 -0.29523 -2.42593 1.78348 0.19912 2.29128 -1.89916 2.17264 -2.01838 0.07437 -1.87052 0.22165 2.31440 0.49855 -1.63476 2.49439 -1.46684 2.68303 0.52899 2.59652 0.46321 -1.69083 -0.62458 2.47695 1.49580 -1.68585 -2.79647 0.30506 1.68420 -1.42385 -2.55135 0.62378 -0.37264 2.80249 1.06371 -3.12930 -1.03990 -1.03461 1.05556 -3.13823 -3.13755 -1.04738 1.04202 -1.09511 3.11502 1.04836 0.98703 -1.08603 3.13050 3.10761 1.03455 -1.03210 1.03496 3.12957 -1.07092 -1.04103 1.05358 3.13627 3.12595 -1.06262 1.02007 -3.10795 0.02703 0.00137 3.13635 3.10229 -0.03930 -0.00581 3.13579 0.00313 -3.13808 -3.13183 0.01014 0.00582 -3.13791 -3.13578 0.00368 -0.00318 3.14138 3.13803 -0.00060 -0.00126 3.13736 -3.14071 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.002462 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.564342e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 7 27 10 8 10 11 5 7 25 9 26 7 8 9 21 10 22 23 12 24 13 14 15 16 17 28 29 30 31 32 33 34 35 36 18 37 19 38 20 39 20 40 41 1.4475 1.0009 1.2723 1.4891 1.3745 1.5108 1.4518 1.5058 1.0314 1.5174 1.0315 1.5569 1.5619 1.5595 1.1003 1.5433 1.105 1.1067 1.5262 1.1066 1.5532 1.5477 1.5516 1.4184 1.4197 1.1058 1.1051 1.1026 1.1044 1.1039 1.105 1.1012 1.105 1.105 1.4116 1.0977 1.4138 1.0956 1.4143 1.096 1.4134 1.0961 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 22 5 5 5 6 6 12 2 2 3 3 3 3 13 13 14 9 9 16 11 11 11 28 28 29 11 11 11 31 31 32 11 11 11 34 34 35 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 10 11 11 7 25 25 9 26 26 8 9 21 9 21 21 4 6 10 6 10 10 6 22 23 22 23 23 6 12 24 12 24 24 3 7 7 13 14 15 14 15 15 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 106.0246 112.4402 123.5064 123.3615 109.4975 110.0718 108.4329 107.643 108.3869 110.8558 104.1139 104.8764 110.1822 112.6892 111.0848 113.287 110.0675 116.0888 107.9037 105.3986 112.3164 105.0691 106.2148 110.3287 110.4452 110.8836 111.2447 107.7509 102.9899 111.9181 107.157 115.3842 110.8906 108.1835 128.7417 122.2553 108.9558 108.3345 109.8753 108.8929 110.1915 110.6092 108.9198 118.8255 122.4387 118.7086 110.9526 110.0543 110.2037 108.2212 108.7679 108.578 112.5437 108.4517 111.6565 107.4826 108.8842 107.6186 110.9749 109.3616 110.6099 108.782 108.6445 108.4089 121.0409 119.3668 119.5913 120.2768 120.3422 119.3811 119.9249 119.9716 120.1034 120.5724 119.5203 119.9072 119.4753 120.2225 120.3019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 27 27 27 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 7 7 25 25 5 5 5 25 25 25 4 4 4 26 26 26 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 1 1 4 4 6 6 5 5 6 6 24 24 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 17 17 9 9 16 16 12 12 37 37 12 12 38 38 16 16 39 39 17 17 40 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 6 10 6 22 23 6 22 23 2 7 2 7 13 14 15 13 14 15 9 26 9 26 1 6 10 1 6 10 6 12 24 6 12 24 1 4 10 1 4 10 1 4 10 3 22 23 3 22 23 3 22 23 5 12 24 5 12 24 5 12 24 2 3 2 3 2 3 16 17 16 17 16 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 -98.5148 141.9052 24.3633 -0.8077 -121.0485 119.9323 169.9311 49.6903 -69.3289 166.9585 -10.5536 -3.7959 178.692 -102.2802 18.1474 137.3655 67.4609 -172.1115 -52.8934 21.0282 -98.9325 -98.0821 141.9572 -128.0104 -2.1203 111.7424 -7.893 117.9971 -128.1402 -30.7513 93.7929 -147.7655 87.6327 -147.8232 -29.3815 -136.1237 101.7938 -17.0249 105.3003 -16.7821 -135.6009 -16.9384 -139.0208 102.1604 11.4397 131.32 -108.7831 124.5221 -115.5976 4.2993 -107.1293 12.751 132.6478 28.5818 -93.6592 142.9177 -84.0327 153.7263 30.3031 148.7779 26.5369 -96.8863 -35.7838 141.9217 85.7089 -96.5857 -160.2265 17.4789 96.4867 -81.5883 -146.1838 35.7412 -21.3433 160.5816 60.969 -179.2808 -59.5628 -59.2615 60.4887 -179.7932 -179.7521 -60.0019 59.7161 -62.7425 178.4804 60.0689 56.5547 -62.2224 179.366 178.0558 59.2787 -59.1328 59.2953 179.3086 -61.3661 -59.6458 60.3674 179.6927 179.1078 -60.8789 58.4464 -178.0742 1.5509 0.0736 179.6987 177.7499 -2.2447 -0.3273 179.678 0.1808 -179.8006 -179.4434 0.5752 0.3304 -179.7898 -179.6749 0.2049 -0.181 179.9893 179.8003 -0.0293 -0.0728 179.7567 -179.9522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951441 0.000000 3.446359 2.330149 0.000000 2.384535 3.162734 3.355359 0.000000 3.380382 4.359815 3.850179 1.437268 0.000000 2.433644 3.657258 2.433088 2.464537 2.451504 0.000000 1.415078 2.466324 2.384638 1.493602 2.393058 1.556135 0.000000 3.536209 3.579710 1.492903 3.403038 3.391835 1.545773 2.465789 0.000000 3.352191 4.715717 3.589671 2.410302 1.514735 1.550402 2.452367 2.600188 0.000000 2.457249 1.213645 1.390472 2.518834 3.482794 2.490882 1.557793 2.411075 3.604550 0.000000 4.813818 2.968003 1.509716 4.725317 5.210154 3.885940 3.849143 2.636684 4.982857 2.556631 0.000000 3.759065 5.835323 4.909356 3.317413 2.461384 2.548078 3.387116 3.838837 1.516103 4.786508 6.342672 0.000000 5.027058 3.127356 2.464180 5.565652 6.277186 4.644241 4.448802 3.592967 5.985302 3.087489 1.537504 7.190977 0.000000 5.869974 4.449511 2.499628 5.665186 5.804240 4.383693 4.828309 2.863446 5.308644 3.828512 1.537111 6.641552 2.521411 0.000000 5.483249 3.053735 2.461828 4.896995 5.450399 4.780671 4.419959 3.709063 5.616696 3.026837 1.536686 7.074510 2.528094 2.517393 0.000000 5.152273 7.137299 5.974964 4.567781 3.458184 3.702414 4.726394 4.735465 2.515579 6.041260 7.315528 1.402839 8.254233 7.374516 8.058565 0.000000 3.267897 5.867256 5.395668 3.483073 3.119539 3.037528 3.447469 4.538002 2.545016 4.977309 6.888299 1.402462 7.505579 7.400758 7.650449 2.425423 0.000000 5.952006 8.249480 7.222146 5.637800 4.635525 4.854893 5.790106 5.987084 3.805933 7.198004 8.592553 2.426303 9.431904 8.667090 9.386935 1.397908 2.797415 0.000000 4.426086 7.180869 6.751206 4.802092 4.387879 4.369514 4.804913 5.831919 3.824301 6.332888 8.232140 2.424826 8.785355 8.688882 9.039047 2.796000 1.397140 2.419578 0.000000 5.655259 8.271280 7.558963 5.737574 5.016677 5.127392 5.825349 6.455179 4.319561 7.325128 9.000094 2.803673 9.671175 9.258222 9.825907 2.423674 2.424388 1.398089 1.398682 0.000000 2.450195 4.248354 3.139306 3.283124 3.314754 1.112879 2.205510 2.202174 2.214928 3.175450 4.502557 2.584566 4.983115 4.929017 5.591122 3.685733 2.757564 4.618540 3.919313 4.716169 0.000000 4.058771 4.244951 2.145240 4.392613 4.371729 2.201464 3.273211 1.110602 3.343278 3.165369 2.897620 4.323828 3.536489 2.791011 4.246650 5.094746 4.956741 6.241330 6.129121 6.692257 2.340330 0.000000 4.416790 4.278949 2.142598 3.727355 3.362890 2.215195 3.188013 1.110301 2.626172 3.148054 2.964106 3.974004 4.213107 2.803860 3.778098 4.630784 4.947310 5.971551 6.218949 6.656240 2.999272 1.792121 0.000000 4.365918 5.322650 3.806813 3.256826 2.161191 2.209492 3.318669 2.641382 1.118120 4.167722 5.004702 2.161842 6.170395 5.025510 5.619073 2.579200 3.448309 3.973945 4.583620 4.795247 2.883332 3.308670 2.222077 0.000000 2.360401 3.678413 4.255258 1.039938 2.013809 3.150470 2.090427 4.299927 3.007623 3.245593 5.633897 3.488541 6.329066 6.642024 5.795189 4.756247 3.287171 5.626997 4.456699 5.506363 3.734021 5.211728 4.699888 3.975303 0.000000 4.153882 4.490147 3.827246 1.992491 1.036981 2.981310 2.960661 3.481330 2.100029 3.653658 4.999277 3.263656 6.237445 5.496726 5.029421 4.034778 4.106263 5.297329 5.350497 5.854119 3.987443 4.530969 3.174074 2.259960 2.736287 0.000000 0.993227 2.554708 3.706444 2.813831 4.047970 3.274007 1.996396 4.146050 4.234200 2.500711 4.903544 4.718252 4.924874 6.138044 5.427430 6.117899 4.176700 6.905151 5.266561 6.547779 3.354639 4.669294 5.049504 5.219195 2.690169 4.723432 0.000000 4.913453 3.642655 2.730870 5.805221 6.449159 4.481285 4.509766 3.494384 5.926234 3.406329 2.197977 6.981919 1.093995 2.798426 3.495243 8.007697 7.234022 9.103347 8.432211 9.295197 4.583414 3.134358 4.252803 6.133909 6.522919 6.540424 4.909998 0.000000 6.106403 4.011964 3.434075 6.565602 7.253120 5.685773 5.514079 4.527059 6.981759 4.103126 2.188009 8.224141 1.094083 2.784077 2.801110 9.242536 8.584696 10.441523 9.864971 10.724802 6.033339 4.401817 5.010059 7.079447 7.346942 7.125808 5.955091 1.768866 0.000000 4.624875 2.459483 2.717413 5.312596 6.244354 4.779052 4.232255 4.025314 6.139165 2.806886 2.188043 7.295793 1.101946 3.488322 2.767603 8.476041 7.441968 9.612491 8.716079 9.721749 5.115196 4.136564 4.755690 6.495922 5.953854 6.280119 4.321005 1.767040 1.766197 0.000000 5.852602 4.891547 2.806234 5.965015 6.040787 4.265292 4.953852 2.770768 5.286523 4.153868 2.202510 6.464189 2.767670 1.094681 3.490730 7.134052 7.188795 8.348713 8.395100 8.917770 4.582528 2.277883 2.866418 5.005494 6.898395 5.877503 6.208991 2.598050 3.104498 3.793917 0.000000 6.836540 5.123845 3.453361 6.638581 6.822863 5.471156 5.827718 3.958949 6.390840 4.691680 2.173969 7.736165 2.784844 1.098045 2.754002 8.446278 8.494424 9.742131 9.783335 10.350817 5.998004 3.827460 3.860480 6.073468 7.613070 6.449214 7.016908 3.174243 2.598949 3.790461 1.757911 0.000000 6.098427 4.842768 2.776015 5.498893 5.402560 4.323847 4.897956 2.830172 4.944000 4.096156 2.199442 6.322619 3.492330 1.094972 2.782936 6.923306 7.247182 8.261596 8.533607 8.985397 5.007065 2.971278 2.348936 4.474188 6.522154 4.955134 6.467217 3.806942 3.803140 4.353215 1.776122 1.758803 0.000000 5.123087 2.366438 2.718215 4.600886 5.404703 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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 1.13227 0.85947 0.93952 0.91067 1.18913 1.09926 1.18052 0.41344 0.30989 0.40082 1.13240 0.85927 0.96703 0.84097 1.18870 1.17984 1.05463 0.30928 0.31921 0.38107 1.15927 0.83097 0.82148 0.72686 0.94079 0.95464 1.15971 0.10176 0.06785 0.44437 1.15952 0.83071 0.85030 0.78345 1.04121 0.91296 1.03714 0.31637 0.12364 0.24005 1.15960 0.83064 0.85923 0.79215 1.08631 0.92855 0.94889 0.37930 0.14065 0.17113 1.17429 0.81393 0.72337 0.60008 0.87091 0.84475 0.92160 0.03112 0.00944 0.19887 1.17447 0.81372 0.74336 0.56111 0.91009 0.83204 0.75824 0.14576 0.13310 0.01502 1.17433 0.81417 0.73011 0.67203 0.78807 0.89133 0.94960 0.05702 0.12354 0.22459 1.17438 0.81389 0.73031 0.67885 0.89431 0.86900 0.82895 0.11908 0.19423 0.13262 1.17446 0.81399 0.78786 0.19449 0.91627 0.85215 0.75484 0.04778 0.07258 0.16354 1.17445 0.81406 0.74220 0.42836 0.76457 0.86613 0.90052 0.00922 -0.02650 -0.00617 1.17438 0.81387 0.76041 0.34163 0.90247 0.88042 0.81540 -0.16998 -0.13546 0.01392 1.17421 0.81425 0.72515 0.69588 0.90727 0.94390 0.87613 0.19776 0.23787 0.14803 1.17421 0.81421 0.72615 0.70948 0.93251 0.86721 0.92819 0.21589 0.14241 0.22104 1.17421 0.81424 0.72449 0.70120 0.90898 0.94482 0.87509 0.19995 0.23225 0.14886 1.17436 0.81401 0.75207 0.54056 0.91916 0.88535 0.82782 0.10097 0.22895 0.23810 1.17433 0.81397 0.75149 0.55375 0.94056 0.88309 0.81597 0.10995 0.18404 0.16284 1.17438 0.81412 0.75555 0.51073 0.92626 0.88039 0.81569 0.09183 0.10792 0.15117 1.17438 0.81408 0.75458 0.52222 0.91713 0.88520 0.81968 -0.01237 0.16463 0.21973 1.17438 0.81414 0.75518 0.51884 0.93185 0.87186 0.81877 0.13638 0.05642 0.17134 0.50688 0.18832 0.51456 0.25576 0.51598 0.26525 0.51405 0.25684 0.49594 0.20457 0.50654 0.21207 0.47453 0.15369 0.51508 0.26885 0.51424 0.27167 0.50787 0.22335 0.51624 0.26596 0.51176 0.25155 0.51557 0.26638 0.50632 0.21768 0.51453 0.27285 0.51439 0.27009 0.52141 0.24908 0.51385 0.18373 0.52028 0.25288 0.51978 0.25233 0.51986 0.24939 -0.5243 3.9689 0.6368 4.0537 -118.6919 -113.0165 -120.7224 -7.8201 0.9186 -6.8017 -1.2149 4.4604 -3.2455 -7.8201 0.9186 -6.8017 10.9130 -45.4593 -4.8869 4.5146 32.0405 17.5954 -14.3517 -4.9213 6.6730 -11.9821 -6486.3513 -1224.8587 -670.3429 266.2821 7.2116 328.3561 16.4826 -98.4030 29.5034 -1354.1912 -1304.3627 -316.3882 -61.4217 -48.7330 115.8677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786548 0.000000 3.512028 2.386819 0.000000 2.420414 3.268181 3.256968 0.000000 3.492585 4.453835 3.683259 1.451762 0.000000 2.549739 3.655647 2.440478 2.436501 2.408017 0.000000 1.447455 2.469085 2.376848 1.505824 2.415452 1.556913 0.000000 3.667482 3.611556 1.489111 3.281091 3.175721 1.561903 2.459570 0.000000 3.423998 4.807359 3.619300 2.396993 1.517431 1.559515 2.470381 2.598224 0.000000 2.418768 1.272280 1.374543 2.532639 3.463617 2.460731 1.543320 2.381063 3.642114 0.000000 4.856218 3.014561 1.510812 4.626407 5.032123 3.894914 3.838193 2.642705 5.028939 2.540852 0.000000 3.764467 5.823747 4.962169 3.250288 2.522081 2.608080 3.355688 3.933513 1.526210 4.774291 6.418510 0.000000 5.122463 3.238997 2.484225 5.571083 6.160048 4.587045 4.477322 3.529124 5.967951 3.128220 1.553220 7.195013 0.000000 5.991515 4.503688 2.503584 5.483946 5.500849 4.429665 4.824508 2.898207 5.331491 3.814077 1.547722 6.767276 2.543114 0.000000 5.421999 3.059341 2.491635 4.838377 5.389996 4.861014 4.414389 3.797055 5.796072 3.017879 1.551633 7.225243 2.552779 2.521974 0.000000 5.177786 7.176924 6.119029 4.437113 3.410273 3.837284 4.719525 4.943983 2.535438 6.084069 7.507579 1.418354 8.367364 7.641309 8.320812 0.000000 3.220541 5.753936 5.401844 3.499948 3.327217 3.069209 3.398138 4.601475 2.582552 4.907056 6.899838 1.419750 7.451152 7.490298 7.696247 2.441722 0.000000 5.969461 8.251885 7.386750 5.512762 4.635975 5.016325 5.785718 6.237372 3.845739 7.234123 8.808386 2.463576 9.574673 8.993314 9.637643 1.411612 2.828460 0.000000 4.377501 7.047519 6.803820 4.786210 4.570668 4.454272 4.766332 5.969008 3.873291 6.274887 8.296549 2.457336 8.785916 8.866031 9.103361 2.813969 1.413793 2.442371 0.000000 5.642139 8.199291 7.685696 5.660686 5.116178 5.270334 5.808694 6.676655 4.373676 7.319328 9.160977 2.848537 9.765287 9.545164 9.990366 2.446361 2.455487 1.414271 1.413440 0.000000 2.609329 4.125745 3.097935 3.301037 3.349451 1.100345 2.194726 2.210623 2.235989 3.066123 4.447651 2.728601 4.816828 4.975103 5.582707 3.936112 2.866474 4.925786 4.120041 5.005088 0.000000 4.269747 4.252357 2.140530 4.302584 4.166346 2.211592 3.295260 1.105031 3.310573 3.129646 2.880924 4.444725 3.404058 2.856142 4.294983 5.362024 5.058656 6.585658 6.341567 7.013425 2.362760 0.000000 4.484063 4.341418 2.143264 3.506196 3.013341 2.217438 3.135990 1.106704 2.598229 3.125063 3.013728 4.052602 4.193812 2.840998 3.953143 4.829704 4.997489 6.207098 6.337902 6.858618 3.019398 1.786502 0.000000 4.449765 5.512127 3.908525 3.274601 2.125547 2.210774 3.369849 2.666287 1.106633 4.277891 5.141799 2.146642 6.187967 5.115469 5.966622 2.597275 3.442461 4.000564 4.592093 4.821033 2.837071 3.232619 2.279054 0.000000 2.364926 3.754885 4.169029 1.031421 2.049203 3.103409 2.076903 4.188657 2.925184 3.250863 5.545880 3.315256 6.367912 6.480465 5.710864 4.482429 3.230455 5.347455 4.345709 5.293215 3.758087 5.147190 4.476533 3.911577 0.000000 4.208985 4.573611 3.518209 2.028836 1.031451 2.848391 2.932826 3.095528 2.116821 3.572823 4.669642 3.356767 5.973324 4.969921 4.897413 4.062297 4.306168 5.368630 5.551977 6.004319 3.900611 4.125106 2.634312 2.271533 2.816326 0.000000 1.000933 2.192935 3.589047 2.889400 4.161339 3.286125 1.974051 4.114233 4.280347 2.310917 4.736909 4.743567 4.848746 6.047282 5.129263 6.156177 4.199913 6.956639 5.300986 6.596858 3.394840 4.705810 4.968525 5.265702 2.842456 4.752622 0.000000 5.129419 3.805486 2.749719 5.817343 6.287626 4.385177 4.568719 3.370062 5.825720 3.477064 2.205356 6.941240 1.105780 2.794207 3.521253 8.069267 7.175729 9.222939 8.453351 9.398369 4.393362 2.923391 4.139078 6.000205 6.593234 6.194285 4.995678 0.000000 6.197114 4.112995 3.450653 6.559740 7.122494 5.644457 5.542282 4.478319 6.978270 4.139358 2.193351 8.248196 1.105059 2.790167 2.796674 9.384482 8.546879 10.616752 9.885084 10.846647 5.888981 4.289768 5.006412 7.119133 7.375686 6.841773 5.864763 1.791112 0.000000 4.641798 2.572048 2.725518 5.380286 6.205818 4.684969 4.247900 3.941255 6.120356 2.848927 2.193439 7.249612 1.102615 3.504165 2.795641 8.522221 7.316253 9.663235 8.618631 9.710114 4.871795 3.971585 4.732628 6.523725 6.051997 6.140645 4.186730 1.795288 1.792569 0.000000 6.060892 4.978413 2.811706 5.785138 5.686181 4.273273 4.967151 2.745185 5.216440 4.158239 2.219392 6.545406 2.795118 1.104372 3.508446 7.354808 7.273176 8.661724 8.593672 9.220886 4.622206 2.300241 2.783145 4.919525 6.756930 5.266487 6.228696 2.591532 3.126350 3.814644 0.000000 6.929166 5.155941 3.449876 6.465839 6.538894 5.511941 5.816028 3.991617 6.430558 4.666678 2.166935 7.870931 2.778377 1.103917 2.727940 8.735556 8.578310 10.090587 9.955734 10.647061 6.022830 3.873147 3.924747 6.196313 7.455106 5.957433 6.884777 3.148553 2.568984 3.782632 1.780665 0.000000 6.190712 4.861323 2.777433 5.247142 5.052318 4.430380 4.875547 2.941718 5.025212 4.057392 2.208829 6.515184 3.518859 1.105049 2.776208 7.266556 7.395568 8.659059 8.767890 9.334956 5.145591 3.148359 2.478907 4.674915 6.275442 4.366126 6.337580 3.813936 3.811662 4.369648 1.797426 1.782759 0.000000 4.986803 2.351028 2.743863 4.614865 5.438890 4.968481 4.192185 4.196457 5.960184 2.738465 2.200767 7.290212 2.805833 3.493168 1.101173 8.485329 7.580170 9.736273 8.957449 9.950059 5.652101 4.777745 4.525838 6.319884 5.354863 5.090619 4.524748 3.824656 3.152213 2.597176 4.377733 3.746862 3.791672 0.000000 6.449655 3.974046 3.450287 5.942077 6.457148 5.866629 5.489268 4.687007 6.825010 4.054447 2.182964 8.270324 2.788602 2.756853 1.104967 9.337104 8.760692 10.669250 10.168552 11.048174 6.531895 5.024590 4.795501 6.918521 6.810383 5.910663 6.103001 3.801848 2.576747 3.142958 3.771224 2.498555 3.117661 1.793613 0.000000 5.630686 3.540805 2.756802 4.554623 4.924781 4.860884 4.459769 3.831981 5.516116 3.303181 2.199014 6.991158 3.518149 2.755720 1.105005 7.982367 7.603194 9.330980 9.007840 9.792226 5.736883 4.501166 3.705285 5.598034 5.463161 4.276254 5.453740 4.374217 3.809137 3.811528 3.792762 3.067742 2.549423 1.792102 1.792529 0.000000 5.840744 7.520833 6.191831 4.767531 3.508690 4.130558 5.140270 4.942325 2.719445 6.358629 7.474207 2.178024 8.461499 7.407797 8.262423 1.097723 3.436686 2.174400 3.911667 3.438727 4.388395 5.351990 4.592951 2.338128 4.984926 3.900056 6.785700 8.187308 9.418181 8.738570 7.125182 8.473287 6.911580 8.551768 9.231317 7.826725 0.000000 2.218896 4.896082 4.877886 3.102472 3.383722 2.776056 2.727165 4.328497 2.813143 4.189605 6.362378 2.188083 6.780467 7.143044 7.121479 3.441036 1.095639 3.923992 2.172364 3.441846 2.520494 4.808818 4.917776 3.828127 2.788833 4.360549 3.173250 6.551559 7.884874 6.521449 6.987273 8.197259 7.167307 6.891639 8.181188 7.142244 4.350688 0.000000 7.050736 9.268913 8.284788 6.457610 5.459301 5.960210 6.800279 7.071973 4.712051 8.218117 9.665554 3.453202 10.483338 9.730321 10.494956 2.177064 3.924426 1.095985 3.437913 2.180874 5.894433 7.381644 6.928952 4.676364 6.318897 6.088191 8.037520 10.113669 11.501666 10.632488 9.369957 10.814129 9.329517 10.653452 11.506890 10.130452 2.501223 5.019967 0.000000 4.518985 7.291029 7.345655 5.329256 5.361724 5.106745 5.208300 6.649902 4.753922 6.671756 8.825839 3.446598 9.175417 9.523181 9.611285 3.910040 2.174237 3.436814 1.096081 2.178096 4.669277 6.994074 7.139120 5.561847 4.760073 6.375527 5.339575 8.839597 10.279177 8.895010 9.260925 10.592430 9.511422 9.361368 10.672435 9.598268 5.007738 2.491406 4.345852 0.000000 6.552949 9.184553 8.754309 6.680484 6.174507 6.337431 6.834176 7.751945 5.469494 8.350335 10.231102 3.944443 10.790718 10.623580 11.065176 3.440926 3.448516 2.182086 2.182188 1.095908 6.011488 8.051474 7.946166 5.893801 6.236238 7.065065 7.477600 10.396217 11.876242 10.707303 10.274654 11.724073 10.423900 10.998207 12.125325 10.876366 4.345007 4.344813 2.515613 2.512894 0.000000 0.8545550 0.1802995 0.1671350 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= 236 236 236 236 236 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= 11726 LenP2D= 37716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.15D-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= 236 236 236 236 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.281387486553 -897.285906507765 -0.004519021212 -897.554041424254 -0.268134916490 -897.373839981298 0.180201442957 -897.664906789604 -0.291066808306 -897.690073361382 -0.025166571778 -897.690934604282 -0.000861242900 -897.691003750217 -0.000069145935 -897.691016489922 -0.000012739705 -897.691002888048 0.000013601874 -897.691002671685 0.000000216362 -897.691003402684 -0.000000730998 -897.691003525817 -0.000000123134 -897.691003545337 -0.000000019520 -897.691003545793 -0.000000000456 -897.691003545849 -0.000000000056 -897.691003545863 -0.000000000014 -897.691003546 17 8.939724219710e+02 -5.352468506643e+03 1.930822241772e+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. -2.06288757e-01 1.56146816e+00 2.50529291e-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 7 7 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 0.000558045 -0.019731050 0.019909317 -0.050002181 -0.059425624 0.000146984 0.010681008 0.004069792 -0.000495173 0.004109206 -0.012968120 0.004586128 -0.008216406 0.019504710 -0.020525669 -0.002852235 -0.001663402 -0.001916572 -0.005423656 0.010325184 -0.006348560 -0.009014253 0.003917222 0.000633900 0.009220934 0.000123034 0.000418471 0.050327666 0.059246903 0.005813470 0.003830402 -0.003831197 -0.000306162 -0.008286408 0.011309106 -0.005390720 -0.004038792 -0.008760777 0.003545423 -0.001141970 0.002407133 -0.000410639 -0.003953832 -0.010050689 -0.003702433 0.000973578 0.001859233 -0.001072956 -0.006505135 -0.008256701 0.003086259 0.008070680 0.006477315 -0.002890033 0.000722751 -0.008000953 0.004409523 0.010052728 -0.001407986 0.003588294 -0.004425647 -0.002523324 -0.007944123 0.000189588 -0.001341095 -0.002968126 0.001005571 -0.001304338 0.001806103 0.001085658 -0.007902407 0.001220749 -0.006235534 0.004339825 0.003209801 0.004649922 0.000252234 0.000980285 -0.002437271 0.001074677 -0.001357932 0.004889308 0.004253438 0.004935798 -0.006322466 0.004621813 -0.001470971 0.000839587 -0.000989489 -0.001620721 0.003258153 0.001578654 0.005502633 -0.004994773 -0.001081875 -0.000161059 0.003624657 0.001033341 -0.005491849 0.000783950 0.000306519 0.001713802 -0.006412969 0.004948069 0.001117867 0.004807821 0.004036433 -0.004631631 -0.002334623 0.004854455 -0.003469886 -0.001184934 -0.000055775 0.001655493 0.004130556 0.003201757 -0.000950159 0.000935571 -0.003784762 0.002838303 0.005035746 -0.000661285 0.002006773 0.059425624 0.011472638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.706213308268 -897.706227335624 -0.000014027355 -897.706227105083 0.000000230541 -897.706227440999 -0.000000335916 -897.706227452766 -0.000000011767 -897.706227460497 -0.000000007731 -897.706227460725 -0.000000000228 -897.706227460758 -0.000000000032 -897.706227460738 0.000000000020 -897.706227461 9 8.932781895261e+02 -5.335600780509e+03 1.922693402723e+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 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 -18.772023 -18.743617 -14.042934 -14.016187 -14.011226 -9.997978 -9.992156 -9.965007 -9.955439 -9.944951 -9.925031 -9.910663 -9.903096 -9.902840 -9.902211 -9.902121 -9.900868 -9.894818 -9.889221 -9.883968 -0.971174 -0.936690 -0.899019 -0.873659 -0.775026 -0.756737 -0.734836 -0.704764 -0.677093 -0.669190 -0.650623 -0.628508 -0.622899 -0.599263 -0.560705 -0.542876 -0.535361 -0.518478 -0.492951 -0.480674 -0.469573 -0.449232 -0.444843 -0.440112 -0.424171 -0.409010 -0.406017 -0.401494 -0.395409 -0.387858 -0.377900 -0.369173 -0.367436 -0.361137 -0.353803 -0.352141 -0.343273 -0.335588 -0.329828 -0.328005 -0.321376 -0.315435 -0.306959 -0.302579 -0.299089 -0.294955 -0.286559 -0.258760 -0.222898 -0.220858 -0.219417 -0.214308 -0.206767 -0.177882 -0.037551 -0.034130 -0.033951 0.044407 0.049234 0.056831 0.068804 0.083257 0.086981 0.091614 0.099807 0.101962 0.105090 0.111631 0.114859 0.119788 0.124747 0.135339 0.135838 0.143603 0.144703 0.147921 0.151612 0.156050 0.163893 0.169138 0.172463 0.178077 0.184001 0.191810 0.196251 0.198157 0.205270 0.207968 0.215710 0.216295 0.228218 0.239280 0.248131 0.253697 0.255003 0.266852 0.271743 0.282462 0.284257 0.287743 0.292823 0.294285 0.302496 0.308585 0.319165 0.327818 0.337812 0.344552 0.349678 0.353841 0.361857 0.364451 0.373186 0.375627 0.382217 0.387329 0.390933 0.395301 0.403412 0.407690 0.411222 0.416598 0.421936 0.430067 0.435438 0.440882 0.452017 0.461642 0.467906 0.480029 0.493129 0.498601 0.507813 0.513729 0.518483 0.538060 0.546997 0.551567 0.583723 0.590787 0.593408 0.623523 0.624419 0.640586 0.651299 0.656057 0.669841 0.681193 0.693921 0.730933 0.740735 0.751925 0.760587 0.766865 0.796688 0.823588 0.830017 0.837684 0.846732 0.872912 0.886489 0.897534 0.915097 0.919752 0.926740 0.939031 0.953018 0.971103 0.983614 0.994655 1.007718 1.011546 1.017774 1.028969 1.041173 1.059444 1.080482 1.088229 1.114754 1.125168 1.135927 1.143467 1.171788 1.178352 1.191694 1.204183 1.212759 1.237767 1.252963 1.269619 1.281435 1.306657 1.316070 1.380670 1.451816 1.478652 1.497330 1.545080 1.548090 1.622470 1.715198 1.809814 22.327282 22.428044 22.509245 22.531237 22.560502 22.563925 22.624485 22.631112 22.637331 22.647663 22.649471 22.687473 22.696318 22.711721 22.789781 31.475227 31.507028 31.536791 41.561838 41.569607 29.117058 29.117626 22.045629 22.049327 22.048180 15.954938 15.957983 15.962349 15.957889 15.957367 15.955472 15.954812 15.955692 15.955692 15.955621 15.955316 15.955633 15.953929 15.956009 15.955681 2.257363 2.548303 1.944599 2.054783 1.510295 1.450981 1.740484 1.767287 1.629157 1.603947 1.581386 1.429669 1.390753 1.577235 1.452917 1.601015 1.584322 1.448605 1.559191 1.432453 1.212311 1.189976 1.440871 1.247690 1.323232 1.409833 1.372844 1.273886 1.200743 1.201128 1.213775 1.475433 1.388108 1.400126 1.160166 1.919429 1.332597 1.326616 1.360462 1.128547 1.448591 1.049895 1.386678 1.298166 1.557705 1.501149 1.907193 2.170189 1.531012 1.294949 1.721391 2.070967 1.960748 1.875738 1.631687 1.818906 1.602744 1.213630 1.688162 1.438882 1.601028 1.373164 1.616153 1.733802 1.686575 1.402791 1.191042 1.333345 1.157916 1.268880 1.341851 1.314601 1.204910 1.379813 1.127721 1.236485 1.533521 1.378900 1.271188 1.139500 1.577369 1.538974 1.411848 1.514888 1.792225 1.705294 1.546801 1.667162 1.514187 1.867129 1.575084 1.554781 1.368968 1.660807 1.648396 1.589962 1.275712 1.593095 1.520604 1.608052 1.675131 1.485620 1.695235 1.568328 2.092664 1.812460 1.791482 1.866975 1.760887 1.671244 2.018373 1.785439 1.566620 1.440526 1.922032 1.840956 2.047485 2.115110 1.855615 2.042697 2.051799 1.988074 1.869000 2.253205 2.415923 2.313275 2.107687 1.962765 1.869176 2.093119 2.014692 2.052550 2.394525 2.065159 2.370522 1.718584 1.993874 2.130252 2.156148 2.067335 2.034089 2.311939 2.792439 2.323521 2.219657 2.246073 2.037767 2.172330 2.154176 2.562708 2.519536 2.386723 2.377136 2.369392 2.229811 2.674383 2.661961 2.725216 2.753482 2.733185 2.753196 2.711197 2.997049 2.992110 2.918729 2.989093 2.967972 2.959652 2.912901 2.975063 2.860877 2.913992 2.883947 2.986701 2.858916 2.857020 2.923051 2.833550 2.789360 2.702477 2.680516 2.672592 2.658791 2.858541 2.747974 2.855347 2.709767 2.952909 2.929672 2.833366 2.728320 2.761225 2.906726 3.222895 2.939759 3.534069 3.575972 3.172449 3.697947 3.868023 5.215178 5.141832 57.410289 57.412545 57.413940 57.415682 57.408883 57.406413 57.394512 57.385706 57.397526 57.395467 57.400371 57.395807 57.383491 57.390295 57.381795 80.087207 80.062007 80.064284 105.844246 105.843096 8.932781895261D+02 PT4638.100S 2018-04-13T00:21:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N 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 -0.434996 -0.232393 -0.207684 -0.295354 -0.296459 -0.188358 -0.086907 -0.424778 -0.435625 0.222053 0.333174 0.602942 -0.720461 -0.731305 -0.724092 -0.481353 -0.389994 -0.228049 -0.259233 -0.249176 0.304799 0.229686 0.218771 0.229104 0.299489 0.281389 0.371784 0.216065 0.214089 0.268781 0.217795 0.236693 0.218047 0.275997 0.212619 0.215517 0.229516 0.302421 0.226846 0.227894 0.230747 0.00000 -9.99798 -9.99216 -9.96501 -9.95544 -9.94495 -9.92503 -9.91066 -9.90310 -9.90284 -9.90221 -9.90212 -9.90087 -9.89482 -9.88922 -9.88397 -0.97117 -0.93669 -0.89902 -0.87366 -0.77503 -0.75674 -0.73484 -0.70476 -0.67709 -0.66919 -0.65062 -0.62851 -0.62290 -0.59926 -0.56070 -0.54288 -0.53536 -0.51848 -0.49295 -0.48067 -0.46957 -0.44923 -0.44484 -0.44011 -0.42417 -0.40901 -0.40602 -0.40149 -0.39541 -0.38786 -0.37790 -0.36917 -0.36744 -0.36114 -0.35380 -0.35214 -0.34327 -0.33559 -0.32983 -0.32801 -0.32138 -0.31543 -0.30696 -0.30258 -0.29909 -0.29496 -0.28656 -0.25876 -0.22290 -0.22086 -0.21942 -0.21431 -0.20677 -0.17788 -0.03755 -0.03413 -0.03395 0.04441 0.04923 0.05683 0.06880 0.08326 0.08698 0.09161 0.09981 0.10196 0.10509 0.11163 0.11486 0.11979 0.12475 0.13534 0.13584 0.14360 0.14470 0.14792 0.15161 0.15605 0.16389 0.16914 0.17246 0.17808 0.18400 0.19181 0.19625 0.19816 0.20527 0.20797 0.21571 0.21629 0.22822 0.23928 0.24813 0.25370 0.25500 0.26685 0.27174 0.28246 0.28426 0.28774 0.29282 0.29429 0.30250 0.30859 0.31917 0.32782 0.33781 0.34455 0.34968 0.35384 0.36186 0.36445 0.37319 0.37563 0.38222 0.38733 0.39093 0.39530 0.40341 0.40769 0.41122 0.41660 0.42194 0.43007 0.43544 0.44088 0.45202 0.46164 0.46791 0.48003 0.49313 0.49860 0.50781 0.51373 0.51848 0.53806 0.54700 0.55157 0.58372 0.59079 0.59341 0.62352 0.62442 0.64059 0.65130 0.65606 0.66984 0.68119 0.69392 0.73093 0.74074 0.75193 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13232 0.85944 0.94130 0.91837 1.15762 1.07335 1.21859 0.39644 0.31398 0.44474 1.13251 0.85920 0.96918 0.87099 1.19628 1.12502 1.05777 0.35731 0.31708 0.40239 1.15925 0.83097 0.82273 0.72023 0.94992 0.95768 1.15309 0.09712 0.05006 0.43214 1.15954 0.83071 0.85029 0.79098 1.05635 0.89819 1.02753 0.33585 0.11247 0.24385 1.15959 0.83069 0.85722 0.78427 1.07987 0.88994 0.99177 0.36570 0.10547 0.22094 1.17431 0.81394 0.72222 0.60565 0.86250 0.84008 0.92873 0.04116 0.01840 0.22027 1.17449 0.81371 0.74119 0.55943 0.90062 0.81934 0.77124 0.11600 0.11267 0.03620 1.17433 0.81416 0.73047 0.67126 0.79137 0.88706 0.95064 0.05732 0.12784 0.22621 1.17439 0.81390 0.73030 0.67694 0.88332 0.89814 0.80525 0.10213 0.22461 0.10784 1.17450 0.81400 0.78710 0.22108 0.91213 0.84535 0.74100 0.05637 0.06957 0.16861 1.17448 0.81405 0.74036 0.44737 0.75021 0.86994 0.89533 0.02716 -0.02183 0.00428 1.17440 0.81392 0.75761 0.37873 0.89740 0.86771 0.81779 -0.17780 -0.10251 0.00805 1.17425 0.81427 0.72471 0.70061 0.90427 0.94240 0.86259 0.19419 0.23874 0.13622 1.17424 0.81423 0.72477 0.71522 0.92888 0.86236 0.92069 0.21290 0.13996 0.21889 1.17423 0.81425 0.72378 0.71060 0.89778 0.94062 0.87567 0.18471 0.22027 0.15897 1.17439 0.81403 0.75254 0.55396 0.91778 0.87685 0.81705 0.06989 0.22956 0.23223 1.17437 0.81397 0.75100 0.58454 0.94618 0.86591 0.80761 0.11502 0.17206 0.17234 1.17441 0.81414 0.75478 0.52519 0.92762 0.86746 0.80995 0.09526 0.09868 0.16593 1.17441 0.81410 0.75413 0.53598 0.91445 0.87586 0.81336 -0.02275 0.17956 0.21937 1.17442 0.81416 0.75555 0.53255 0.93268 0.86048 0.80860 0.12239 0.07164 0.16822 0.51230 0.19012 0.51582 0.24590 0.51706 0.25466 0.51780 0.24838 0.49647 0.19075 0.50707 0.21001 0.46583 0.15450 0.51099 0.28090 0.50980 0.27915 0.50758 0.22546 0.51298 0.27202 0.50939 0.25948 0.51098 0.27197 0.50581 0.21448 0.51023 0.28375 0.51013 0.27872 0.51706 0.26035 0.51123 0.17406 0.51647 0.25960 0.51628 0.25839 0.51609 0.25646 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 N N 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 -0.456137 -0.287726 -0.173196 -0.305754 -0.285464 -0.227250 -0.044899 -0.430667 -0.416827 0.210274 0.298633 0.564702 -0.692245 -0.712149 -0.700900 -0.438296 -0.403007 -0.233415 -0.258481 -0.240696 0.297581 0.238280 0.228279 0.233812 0.312777 0.282926 0.379672 0.208106 0.211055 0.266959 0.214997 0.231125 0.217053 0.279704 0.206020 0.211147 0.222600 0.314709 0.223929 0.225329 0.227445 0.00000 -3.01408424e-01 1.89395377e+00 2.65759886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7661 4.8139 0.6755 4.9211 -114.3902 -115.0888 -122.5404 -9.2376 1.1548 -5.4911 2.9496 2.2510 -5.2006 -9.2376 1.1548 -5.4911 7.6571 -37.4173 -0.0755 3.2343 24.7808 8.6015 -18.4023 -5.0751 -0.0590 -13.6293 -6537.0036 -1213.5434 -689.9721 255.0691 -41.6399 360.8296 60.9797 -102.9085 57.4386 -1380.7475 -1349.7463 -302.6172 -56.8657 -47.8732 117.5754 0 -897.7062275 4.645E-9 2.443E-5 2.1929346,1.6735748,-3.8665094,-6.867927,0.8585773,-4.0824639 C01 [X(C15H21N3O2)] -0.3014084 1.8939538 0.2657599 @ 0.000052953 -0.000017313 0.000049360 0.000041697 0.000035891 0.000001765 -0.000077807 -0.000015052 -0.000012809 0.000017943 0.000023123 0.000016602 -0.000021022 -0.000017776 0.000058159 0.000004025 -0.000036021 0.000089184 -0.000023050 0.000040585 -0.000071119 0.000044509 0.000060648 -0.000010296 -0.000004405 0.000014206 -0.000114693 -0.000020490 -0.000057094 0.000003620 0.000017962 0.000029066 0.000000973 0.000021405 -0.000009266 0.000004735 0.000002751 0.000032334 -0.000009221 0.000017237 -0.000029148 -0.000003622 0.000007115 0.000028186 0.000016017 -0.000034911 0.000002234 -0.000008638 0.000007782 -0.000012689 0.000013627 0.000028076 -0.000022058 0.000004673 -0.000027559 -0.000006736 0.000000969 0.000018517 0.000017507 -0.000010874 -0.000000560 0.000011985 -0.000021140 -0.000012720 0.000002474 -0.000002657 -0.000008190 -0.000005636 -0.000004319 -0.000005584 -0.000012961 0.000017155 -0.000005056 -0.000007308 0.000007055 0.000000890 -0.000012736 -0.000011069 -0.000031876 -0.000009760 0.000000882 0.000000928 0.000001937 0.000005435 -0.000003240 0.000002812 0.000007770 -0.000003511 0.000001550 0.000008602 0.000003678 0.000006664 -0.000002399 0.000000219 0.000000741 -0.000005150 0.000003190 -0.000001869 -0.000008718 -0.000005170 -0.000005961 0.000000550 -0.000003247 -0.000006237 -0.000000081 -0.000003209 -0.000012083 -0.000004991 0.000007795 -0.000006087 -0.000009096 -0.000006560 0.000002060 0.000003667 -0.000001780 -0.000000650 -0.000008899 0.000003094 -0.000000404 0.000006529 -0.000001816 -0.000009158 0.000002463 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289929 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28308.inp" -scrdir="/scratch/" chk=000289929-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 000289929 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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| 0.000297 0.000066 0.036062 0.008755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.961854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.9229861102 242 564 242 74 74 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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786548 0.000000 3.512028 2.386819 0.000000 2.420414 3.268182 3.256968 0.000000 3.492585 4.453835 3.683259 1.451762 0.000000 2.549740 3.655647 2.440478 2.436500 2.408017 0.000000 1.447455 2.469084 2.376848 1.505824 2.415452 1.556913 0.000000 3.667483 3.611556 1.489111 3.281090 3.175721 1.561903 2.459570 0.000000 3.423998 4.807359 3.619299 2.396992 1.517431 1.559515 2.470381 2.598224 0.000000 2.418768 1.272280 1.374543 2.532639 3.463616 2.460731 1.543320 2.381063 3.642114 0.000000 4.856219 3.014561 1.510812 4.626407 5.032123 3.894914 3.838193 2.642705 5.028939 2.540852 0.000000 3.764466 5.823746 4.962169 3.250287 2.522081 2.608080 3.355688 3.933512 1.526210 4.774291 6.418510 0.000000 5.122463 3.238997 2.484226 5.571084 6.160048 4.587045 4.477322 3.529125 5.967951 3.128221 1.553220 7.195013 0.000000 5.991516 4.503688 2.503584 5.483947 5.500849 4.429665 4.824509 2.898208 5.331492 3.814077 1.547722 6.767277 2.543114 0.000000 5.421998 3.059340 2.491635 4.838377 5.389995 4.861013 4.414388 3.797055 5.796072 3.017879 1.551633 7.225242 2.552779 2.521974 0.000000 5.177786 7.176924 6.119029 4.437113 3.410274 3.837285 4.719526 4.943982 2.535438 6.084069 7.507578 1.418355 8.367364 7.641310 8.320811 0.000000 3.220541 5.753936 5.401843 3.499948 3.327217 3.069208 3.398137 4.601474 2.582551 4.907056 6.899837 1.419749 7.451151 7.490298 7.696246 2.441722 0.000000 5.969461 8.251885 7.386750 5.512761 4.635975 5.016325 5.785718 6.237371 3.845739 7.234123 8.808386 2.463576 9.574673 8.993314 9.637643 1.411612 2.828460 0.000000 4.377502 7.047519 6.803820 4.786211 4.570669 4.454272 4.766332 5.969008 3.873291 6.274887 8.296550 2.457337 8.785917 8.866032 9.103361 2.813969 1.413794 2.442371 0.000000 5.642139 8.199291 7.685696 5.660686 5.116179 5.270334 5.808694 6.676654 4.373676 7.319328 9.160977 2.848537 9.765287 9.545164 9.990365 2.446361 2.455487 1.414271 1.413440 0.000000 2.609330 4.125745 3.097935 3.301037 3.349451 1.100345 2.194727 2.210623 2.235988 3.066123 4.447651 2.728600 4.816829 4.975104 5.582706 3.936112 2.866473 4.925786 4.120041 5.005088 0.000000 4.269747 4.252356 2.140529 4.302584 4.166346 2.211592 3.295260 1.105031 3.310573 3.129645 2.880924 4.444725 3.404057 2.856143 4.294983 5.362024 5.058656 6.585658 6.341568 7.013425 2.362760 0.000000 4.484064 4.341417 2.143264 3.506195 3.013341 2.217439 3.135991 1.106704 2.598230 3.125063 3.013728 4.052602 4.193812 2.840998 3.953143 4.829704 4.997489 6.207098 6.337903 6.858619 3.019398 1.786502 0.000000 4.449766 5.512128 3.908525 3.274601 2.125548 2.210774 3.369850 2.666288 1.106634 4.277891 5.141800 2.146642 6.187967 5.115470 5.966622 2.597274 3.442461 4.000564 4.592093 4.821033 2.837071 3.232620 2.279055 0.000000 2.364926 3.754885 4.169029 1.031422 2.049204 3.103409 2.076903 4.188657 2.925185 3.250863 5.545880 3.315256 6.367912 6.480466 5.710864 4.482430 3.230455 5.347456 4.345710 5.293215 3.758088 5.147190 4.476533 3.911577 0.000000 4.208985 4.573610 3.518209 2.028835 1.031451 2.848391 2.932826 3.095528 2.116822 3.572823 4.669642 3.356767 5.973324 4.969921 4.897412 4.062297 4.306168 5.368630 5.551978 6.004320 3.900612 4.125106 2.634312 2.271533 2.816326 0.000000 1.000933 2.192936 3.589048 2.889400 4.161339 3.286124 1.974051 4.114233 4.280346 2.310917 4.736909 4.743566 4.848747 6.047283 5.129263 6.156177 4.199912 6.956638 5.300986 6.596858 3.394840 4.705809 4.968525 5.265702 2.842456 4.752621 0.000000 5.129419 3.805486 2.749719 5.817343 6.287626 4.385177 4.568719 3.370063 5.825720 3.477063 2.205356 6.941240 1.105780 2.794208 3.521253 8.069267 7.175729 9.222939 8.453351 9.398370 4.393362 2.923391 4.139078 6.000206 6.593234 6.194285 4.995678 0.000000 6.197115 4.112995 3.450653 6.559740 7.122494 5.644457 5.542283 4.478320 6.978270 4.139358 2.193352 8.248196 1.105059 2.790167 2.796674 9.384482 8.546879 10.616752 9.885085 10.846648 5.888982 4.289768 5.006412 7.119133 7.375687 6.841773 5.864763 1.791112 0.000000 4.641798 2.572048 2.725518 5.380286 6.205818 4.684969 4.247900 3.941255 6.120356 2.848927 2.193439 7.249612 1.102615 3.504165 2.795640 8.522221 7.316253 9.663235 8.618632 9.710114 4.871796 3.971584 4.732628 6.523726 6.051997 6.140645 4.186731 1.795288 1.792569 0.000000 6.060891 4.978412 2.811705 5.785137 5.686180 4.273272 4.967151 2.745185 5.216440 4.158239 2.219391 6.545405 2.795118 1.104372 3.508446 7.354807 7.273175 8.661724 8.593672 9.220886 4.622205 2.300240 2.783144 4.919525 6.756930 5.266487 6.228696 2.591532 3.126350 3.814643 0.000000 6.929166 5.155941 3.449875 6.465839 6.538893 5.511941 5.816028 3.991617 6.430558 4.666678 2.166934 7.870930 2.778376 1.103916 2.727940 8.735556 8.578310 10.090587 9.955734 10.647061 6.022830 3.873147 3.924747 6.196313 7.455106 5.957432 6.884777 3.148553 2.568984 3.782631 1.780665 0.000000 6.190712 4.861322 2.777433 5.247142 5.052317 4.430380 4.875547 2.941718 5.025212 4.057392 2.208828 6.515184 3.518859 1.105049 2.776209 7.266556 7.395568 8.659059 8.767890 9.334956 5.145590 3.148358 2.478906 4.674915 6.275443 4.366126 6.337580 3.813936 3.811661 4.369648 1.797425 1.782759 0.000000 4.986802 2.351027 2.743863 4.614864 5.438890 4.968480 4.192184 4.196457 5.960184 2.738465 2.200768 7.290211 2.805833 3.493169 1.101173 8.485329 7.580170 9.736273 8.957450 9.950059 5.652101 4.777744 4.525838 6.319885 5.354862 5.090619 4.524748 3.824657 3.152213 2.597177 4.377733 3.746862 3.791673 0.000000 6.449654 3.974045 3.450286 5.942077 6.457147 5.866628 5.489267 4.687007 6.825009 4.054446 2.182964 8.270323 2.788602 2.756853 1.104967 9.337103 8.760691 10.669250 10.168552 11.048173 6.531894 5.024590 4.795500 6.918521 6.810382 5.910662 6.103000 3.801848 2.576747 3.142957 3.771224 2.498555 3.117661 1.793613 0.000000 5.630686 3.540804 2.756802 4.554623 4.924781 4.860883 4.459768 3.831981 5.516116 3.303180 2.199014 6.991157 3.518149 2.755721 1.105006 7.982367 7.603193 9.330980 9.007840 9.792226 5.736883 4.501166 3.705285 5.598035 5.463161 4.276254 5.453740 4.374217 3.809137 3.811528 3.792762 3.067742 2.549424 1.792102 1.792529 0.000000 5.840744 7.520833 6.191830 4.767531 3.508690 4.130558 5.140270 4.942324 2.719445 6.358629 7.474206 2.178024 8.461498 7.407797 8.262423 1.097722 3.436685 2.174400 3.911667 3.438727 4.388395 5.351990 4.592952 2.338128 4.984926 3.900056 6.785699 8.187308 9.418181 8.738570 7.125182 8.473287 6.911579 8.551768 9.231316 7.826725 0.000000 2.218896 4.896083 4.877887 3.102472 3.383723 2.776056 2.727165 4.328497 2.813143 4.189605 6.362378 2.188083 6.780467 7.143045 7.121479 3.441036 1.095639 3.923992 2.172365 3.441846 2.520495 4.808818 4.917777 3.828127 2.788834 4.360549 3.173250 6.551559 7.884874 6.521449 6.987273 8.197259 7.167307 6.891639 8.181188 7.142244 4.350687 0.000000 7.050736 9.268914 8.284788 6.457610 5.459301 5.960210 6.800279 7.071973 4.712052 8.218117 9.665554 3.453203 10.483338 9.730322 10.494956 2.177065 3.924426 1.095986 3.437913 2.180874 5.894433 7.381645 6.928953 4.676364 6.318898 6.088192 8.037520 10.113669 11.501667 10.632488 9.369958 10.814130 9.329517 10.653453 11.506890 10.130452 2.501224 5.019966 0.000000 4.518985 7.291029 7.345655 5.329256 5.361724 5.106745 5.208300 6.649901 4.753921 6.671755 8.825839 3.446597 9.175417 9.523182 9.611284 3.910039 2.174237 3.436813 1.096081 2.178096 4.669277 6.994074 7.139120 5.561847 4.760073 6.375527 5.339575 8.839597 10.279177 8.895010 9.260924 10.592429 9.511421 9.361367 10.672434 9.598267 5.007738 2.491406 4.345851 0.000000 6.552949 9.184553 8.754308 6.680484 6.174507 6.337431 6.834176 7.751944 5.469494 8.350334 10.231102 3.944443 10.790718 10.623580 11.065176 3.440925 3.448516 2.182086 2.182187 1.095907 6.011488 8.051474 7.946166 5.893800 6.236238 7.065065 7.477599 10.396217 11.876242 10.707303 10.274654 11.724072 10.423899 10.998207 12.125324 10.876366 4.345006 4.344813 2.515612 2.512893 0.000000 C15H21N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,12,6,9,10,11,7,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,13.3,19.1/rA:41OO1NNNCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s3;s9;s11;s11;s11;s12;s12;s16;s17;s18s19;s6;s8;s8;s9;s4;s5;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8545550 0.1802995 0.1671350 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= 11726 LenP2D= 37716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.15D-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= 233 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.313662956023 -897.268716853710 0.044946102314 -897.541763559156 -0.273046705446 -897.506846661764 0.034916897392 -897.669397372851 -0.162550711087 -897.704931554447 -0.035534181596 -897.706010882827 -0.001079328380 -897.706168632015 -0.000157749188 -897.706174596574 -0.000005964559 -897.706141196803 0.000033399771 -897.706141132848 0.000000063955 -897.706141720073 -0.000000587225 -897.706141891245 -0.000000171172 -897.706141928162 -0.000000036917 -897.706141930678 -0.000000002516 -897.706141930875 -0.000000000197 -897.706141930876 0.000000000000 -897.706141931 17 8.932784926613e+02 -5.335601297812e+03 1.922693677110e+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= 1.24D-14 1.00D-09 XBig12= 3.00D+02 6.35D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.03D+02 1.87D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.41D-01 5.12D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.05D-05 6.09D-04. 74 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.40D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.72D-12 7.73D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.70D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.289 -1.394 177.144 -6.077 -9.043 128.020 360.758 -12.247 367.328 -16.074 -26.575 222.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.700S 2018-04-13T00:38:07.000+02:00 -18.77202 -18.74361 -14.04292 -14.01619 -14.01121 -9.99797 -9.99215 -9.96501 -9.95543 -9.94495 -9.92502 -9.91067 -9.90310 -9.90284 -9.90221 -9.90212 -9.90086 -9.89482 -9.88923 -9.88397 -0.97117 -0.93669 -0.89901 -0.87365 -0.77503 -0.75673 -0.73483 -0.70476 -0.67709 -0.66919 -0.65062 -0.62851 -0.62290 -0.59926 -0.56070 -0.54287 -0.53536 -0.51848 -0.49295 -0.48067 -0.46957 -0.44923 -0.44484 -0.44011 -0.42417 -0.40901 -0.40601 -0.40149 -0.39541 -0.38786 -0.37790 -0.36917 -0.36744 -0.36113 -0.35380 -0.35214 -0.34327 -0.33559 -0.32983 -0.32801 -0.32138 -0.31543 -0.30696 -0.30258 -0.29909 -0.29495 -0.28656 -0.25875 -0.22289 -0.22086 -0.21941 -0.21430 -0.20677 -0.17788 -0.03755 -0.03413 -0.03395 0.04441 0.04924 0.05683 0.06880 0.08327 0.08699 0.09162 0.09981 0.10197 0.10508 0.11164 0.11486 0.11979 0.12475 0.13534 0.13584 0.14362 0.14472 0.14791 0.15161 0.15605 0.16389 0.16914 0.17247 0.17808 0.18401 0.19183 0.19626 0.19815 0.20528 0.20797 0.21571 0.21630 0.22822 0.23929 0.24813 0.25371 0.25501 0.26688 0.27175 0.28247 0.28427 0.28775 0.29284 0.29429 0.30250 0.30859 0.31916 0.32783 0.33784 0.34456 0.34965 0.35383 0.36185 0.36446 0.37319 0.37563 0.38222 0.38733 0.39095 0.39531 0.40345 0.40769 0.41124 0.41665 0.42190 0.43005 0.43547 0.44088 0.45201 0.46165 0.46793 0.48000 0.49310 0.49857 0.50783 0.51374 0.51849 0.53809 0.54697 0.55159 0.58371 0.59078 0.59342 0.62354 0.62443 0.64060 0.65130 0.65606 0.66982 0.68117 0.69390 0.73094 0.74073 0.75194 0.76062 0.76687 0.79671 0.82359 0.83005 0.83769 0.84677 0.87295 0.88649 0.89755 0.91511 0.91976 0.92675 0.93904 0.95302 0.97110 0.98362 0.99465 1.00772 1.01154 1.01779 1.02897 1.04117 1.05944 1.08048 1.08823 1.11474 1.12516 1.13594 1.14348 1.17179 1.17835 1.19171 1.20419 1.21277 1.23778 1.25297 1.26963 1.28143 1.30666 1.31607 1.38067 1.45180 1.47863 1.49732 1.54510 1.54808 1.62248 1.71522 1.80984 22.32728 22.42805 22.50925 22.53124 22.56050 22.56392 22.62449 22.63111 22.63733 22.64767 22.64947 22.68747 22.69632 22.71172 22.78978 31.47523 31.50704 31.53681 41.56184 41.56961 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 N N 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 -0.456195 -0.287742 -0.173179 -0.305702 -0.285590 -0.227292 -0.044667 -0.430308 -0.416897 0.210242 0.298383 0.564734 -0.692218 -0.712098 -0.700761 -0.438347 -0.402976 -0.233397 -0.258461 -0.240703 0.297591 0.238193 0.228189 0.233824 0.312743 0.282927 0.379666 0.208112 0.211074 0.266955 0.214983 0.231128 0.217026 0.279695 0.205998 0.211115 0.222613 0.314659 0.223907 0.225327 0.227448 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 N N C C C C C C C C C C C C C C C -0.076529 -0.287742 -0.173179 0.007041 -0.002663 0.070299 -0.044667 0.036073 -0.183072 0.210242 0.298383 0.564734 -0.006077 -0.048960 -0.003952 -0.215734 -0.088318 -0.009490 -0.033134 -0.013255 0.00000 -5.30301596e-01 -1.70990748e+00 -7.37422695e-01 2.43288772e+02 -1.39395857e+00 1.77144187e+02 -6.07739691e+00 -9.04260592e+00 1.28019517e+02 -12.6738 -4.8819 -0.0005 -0.0001 0.0006 7.6995 30.4156 35.0349 43.6744 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 29.8464 35.0150 43.6371 60.3832 82.4156 118.4406 164.8105 170.0241 192.9055 209.8398 229.9591 243.8850 256.0837 269.4224 271.1355 305.0131 315.2787 322.7331 334.2349 356.9797 393.4104 406.9885 422.7998 462.0404 486.8192 510.0941 520.9860 534.4947 584.4302 615.9667 623.0654 666.7009 691.6016 707.5758 710.8756 725.1746 740.0334 766.0161 783.6376 800.3513 826.2789 861.4464 885.3327 915.5775 925.1625 932.5813 936.8811 952.2430 962.7961 983.9225 989.8535 1003.6200 1008.8770 1018.1215 1019.6808 1031.1423 1035.0998 1035.6547 1054.7914 1061.0797 1094.0451 1137.4376 1147.1156 1172.4629 1189.0357 1195.3516 1202.8073 1221.2163 1230.2415 1232.1756 1241.7362 1252.7448 1270.7203 1290.2261 1313.7469 1348.4915 1359.7398 1374.2579 1375.7960 1379.3810 1385.0176 1398.7481 1406.7516 1443.9437 1451.5080 1455.4908 1464.8801 1473.3536 1475.8829 1486.1453 1488.4520 1491.0607 1504.8553 1593.3970 1615.5023 1627.3076 2979.5973 2982.5252 2986.7177 2991.3639 3011.1271 3036.5194 3076.0256 3081.8832 3084.6817 3086.4064 3091.2085 3100.7396 3111.2574 3113.9281 3123.6662 3135.6618 3145.3394 3161.1936 3399.1627 3403.3673 3424.8249 2.8886 3.9248 4.0183 4.5510 5.5354 4.1565 3.0372 3.2285 1.8407 1.9417 2.6992 3.9003 1.0796 1.1395 4.3732 2.6615 6.0266 4.5623 3.5210 2.5690 3.7075 2.8663 2.8399 3.4200 3.3137 2.2105 1.3998 3.4166 4.6427 6.0782 3.6761 2.4686 3.8381 3.6793 1.9270 4.9245 2.9884 2.7571 3.2854 2.7388 3.6054 1.2587 3.0394 1.6999 1.7262 1.5494 2.1076 1.2080 2.3206 1.3794 5.8929 1.4346 2.4716 3.0805 2.4340 2.1513 1.4748 1.9337 2.4110 2.9553 1.6582 4.0765 2.4368 1.0599 1.7381 1.1424 1.1748 2.4794 1.8744 2.9722 1.6409 1.9517 2.1114 1.4843 1.5450 1.2316 1.4866 1.6508 1.2589 1.2948 4.2051 1.8716 1.3584 2.1183 1.0466 1.1277 1.0588 1.0518 1.0678 1.0589 1.1411 1.9893 1.0584 5.8264 5.7939 8.6408 1.0548 1.0359 1.0396 1.0377 1.0853 1.1032 1.0999 1.0997 1.0972 1.0908 1.0982 1.1003 1.0873 1.0995 1.0864 1.0918 1.0962 1.1015 1.0763 1.0645 1.0759 0.0015 0.0028 0.0045 0.0098 0.0222 0.0344 0.0486 0.0550 0.0404 0.0504 0.0841 0.1367 0.0417 0.0487 0.1894 0.1459 0.3529 0.2800 0.2318 0.1929 0.3381 0.2797 0.2991 0.4302 0.4627 0.3389 0.2239 0.5751 0.9343 1.3588 0.8408 0.6465 1.0816 1.0853 0.5737 1.5258 0.9643 0.9532 1.1887 1.0336 1.4503 0.5503 1.4036 0.8396 0.8705 0.7939 1.0899 0.6454 1.2674 0.7868 3.4019 0.8514 1.4822 1.8814 1.4911 1.3477 0.9310 1.2220 1.5804 1.9604 1.1694 3.1074 1.8892 0.8585 1.4478 0.9617 1.0014 2.1786 1.6714 2.6587 1.4907 1.8046 2.0087 1.4558 1.5711 1.3196 1.6194 1.8369 1.4039 1.4516 4.7527 2.1575 1.5839 2.6022 1.2992 1.4075 1.3386 1.3452 1.3704 1.3779 1.4895 2.6058 1.4121 8.7156 8.9091 13.4816 5.5175 5.4294 5.4637 5.4711 5.7979 5.9930 6.1318 6.1538 6.1511 6.1223 6.1831 6.2332 6.2009 6.2815 6.2457 6.3250 6.3897 6.4856 7.3267 7.2649 7.4352 0.3618 0.1524 0.4860 2.3148 0.1996 1.4890 0.0390 2.1382 1.3113 0.6303 1.4274 8.9014 0.2179 0.3909 2.6856 1.9932 19.7738 6.8173 8.2514 3.6016 7.3983 0.0196 1.5292 6.3538 2.7870 6.9680 79.1072 10.3162 8.5939 0.7596 4.8392 123.4586 23.5143 49.4318 68.9100 34.0121 35.4109 37.1865 6.9210 20.5848 6.8869 0.0177 7.3381 1.0213 2.1253 6.4759 23.6414 0.8763 17.7698 0.0506 0.0716 4.6473 24.3756 51.8176 5.1520 6.9293 1.7896 13.8965 9.7672 21.8033 17.2502 9.2498 26.2050 0.1278 5.3355 3.4633 5.3452 101.9717 20.6472 24.6011 65.2807 46.8967 108.5019 2.4024 7.9724 2.9746 61.5757 23.2513 24.6863 33.3590 6.8103 27.3112 10.0662 8.9742 0.7690 15.3881 8.4800 2.6309 27.1629 9.7764 4.7655 22.4990 16.9500 2.8336 5.6436 221.5973 11.1829 27.9881 35.8675 35.5346 33.4394 14.9298 11.5228 11.2807 21.3942 31.9116 74.5835 12.8670 9.5694 7.0849 3.5922 23.3449 12.6511 41.8480 8.0297 51.8174 3.1716 8 8 7 7 7 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 0.00 0.03 0.06 0.00 0.02 0.02 0.00 0.01 0.04 0.00 -0.04 0.02 -0.02 -0.05 -0.02 0.00 0.04 -0.03 0.00 0.01 0.02 -0.01 0.04 -0.07 -0.01 0.00 -0.04 0.00 0.01 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.08 -0.17 -0.11 0.04 -0.03 0.20 -0.07 0.14 -0.09 -0.02 -0.03 -0.08 0.01 0.03 0.05 -0.02 -0.03 -0.07 0.01 0.02 0.07 0.00 0.00 0.00 0.01 0.07 -0.01 -0.03 0.14 -0.11 0.00 -0.02 -0.16 -0.02 0.00 -0.08 0.00 -0.05 0.04 -0.03 -0.06 -0.05 -0.01 0.03 0.07 0.13 -0.27 -0.04 0.08 -0.18 -0.14 0.06 -0.16 -0.23 0.11 -0.15 0.30 0.04 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