Gaussian 09 GINC-KIMIK2035 CBGUSER 000294572 EM64L-G09RevD.01 17-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 194.12259999999992 0 1 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14486.inp" -scrdir="/scratch/" chk=000294572.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 000294572 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 16 16 16 14 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 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 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 0 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 7 8 14 15 14 5 6 9 7 16 17 8 18 19 11 20 12 21 10 22 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4403 1.4512 1.3792 1.4517 1.2072 1.4991 1.4988 1.498 1.5463 1.1113 1.1112 1.5446 1.11 1.1103 1.5246 1.1164 1.5219 1.112 1.5473 1.1117 1.1137 1.5272 1.5206 1.1229 1.0985 1.0938 1.097 1.0988 1.0978 1.0937 1.0956 1.0973 1.1014 1.0945 1.0955 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 11 1 1 1 6 6 12 4 4 4 10 10 22 9 9 9 13 13 14 7 7 7 25 25 26 8 8 8 28 28 29 10 10 10 31 31 32 2 2 3 2 2 2 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 15 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 11 20 11 20 20 6 12 21 12 21 21 10 22 23 22 23 23 13 14 24 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 10 10 34 35 36 35 36 36 114.8083 117.2603 109.8064 110.9856 110.7976 109.8346 112.8419 108.2685 109.0824 109.6087 107.1335 107.8641 108.7162 113.251 109.6118 110.0653 107.2931 110.2942 111.1388 100.4403 112.9141 110.323 111.0584 109.3767 103.7422 108.0245 112.4559 110.8312 112.0604 108.6578 113.2647 109.6395 110.1356 108.9468 106.108 112.2778 108.4421 109.4428 108.5551 108.9298 109.1441 111.5704 111.6952 110.5282 107.3704 107.4936 107.9952 110.4311 111.4478 111.9077 106.1831 108.2091 108.4396 111.8256 112.1365 109.763 108.0241 107.7519 107.1322 121.7425 108.0452 130.2101 103.0007 110.4797 108.4202 111.9968 111.9229 110.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 15 15 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 1 1 1 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 9 9 9 14 14 14 24 24 24 9 9 13 13 24 24 1 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 11 20 6 12 21 3 10 34 35 36 7 16 17 7 16 17 8 18 19 8 18 19 10 22 23 10 22 23 1 11 20 1 11 20 1 11 20 1 12 21 1 12 21 1 12 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 24 13 14 24 13 14 24 31 32 33 31 32 33 31 32 33 2 3 2 3 2 3 54.7876 -71.2311 171.1899 -57.8654 -178.0541 62.8559 -2.3257 178.164 162.6573 42.8837 -78.6072 58.9956 -62.9461 178.65 -178.1607 59.8976 -58.5064 -61.4302 179.7844 60.63 175.6152 56.8298 -62.3246 82.2166 -40.5125 -158.8125 -155.5141 81.7567 -36.5432 -53.8515 71.1608 -163.9106 70.3044 -164.6833 -39.7547 -172.6845 -47.6722 77.2564 59.2569 173.9552 -59.7398 177.469 -67.8327 58.4723 -64.7492 49.9491 176.2541 79.3921 -160.4234 -40.1579 -45.1603 75.0243 -164.7103 -169.6881 -49.5036 70.7618 -59.2798 58.4881 -179.8922 -177.3567 -59.5888 62.0309 57.0036 174.7715 -63.6088 71.4742 -168.5842 -49.6164 -163.9267 -43.9851 74.9828 -47.9308 72.0108 -169.0214 -174.0995 64.3834 -54.569 66.0246 -55.4924 -174.4449 -52.7147 -174.2317 66.8159 129.8275 -49.6272 -107.9325 72.6128 10.6715 -168.7832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7992 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.25D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00113 0.00220 0.00376 0.00404 0.00423 0.00475 0.00549 0.00778 0.01039 0.01611 0.01987 0.03206 0.03926 0.04019 0.04235 0.04258 0.04597 0.04622 0.04666 0.04799 0.05166 0.05386 0.05529 0.05582 0.05593 0.05641 0.05716 0.05740 0.05786 0.05811 0.06230 0.07144 0.07890 0.08674 0.08861 0.08956 0.09028 0.09485 0.10204 0.10551 0.12822 0.13729 0.14345 0.15286 0.15669 0.15923 0.15981 0.16000 0.16002 0.16018 0.16047 0.16064 0.16072 0.16100 0.16314 0.16430 0.16641 0.17715 0.18840 0.19593 0.20083 0.22573 0.24063 0.25657 0.26474 0.26655 0.28045 0.28163 0.28494 0.29816 0.30157 0.30448 0.31267 0.31619 0.31804 0.32037 0.32192 0.32253 0.32430 0.32454 0.32500 0.32598 0.32766 0.32822 0.33596 0.33831 0.33911 0.33967 0.33999 0.34088 0.34192 0.34286 0.34349 0.34404 0.34454 0.35076 0.36868 0.38372 0.40315 0.49316 0.92611 RFO step: Lambda=-9.15401112D-09. 1 2 0.00079492 0.00000026 0.00000019 0.00000014 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 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 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 2.80484 2.80080 2.64648 2.80562 2.36796 2.80435 2.80627 2.79355 2.92007 2.11579 2.08843 2.91406 2.09005 2.11767 2.91195 2.08932 2.88955 2.09940 2.95131 2.11443 2.08987 2.92160 2.87711 2.08642 2.08498 2.09038 2.08607 2.08488 2.08731 2.08886 2.08745 2.08755 2.08496 2.07663 2.08443 2.08426 1.97171 2.01752 1.91902 1.97611 1.97812 1.93146 1.93497 1.91225 1.89785 1.90480 1.88157 1.92291 1.90011 1.94993 1.90725 1.89517 1.88781 1.91388 1.95857 1.79571 1.97624 1.89860 1.91150 1.92238 1.84799 1.90385 1.97226 1.89029 1.92624 1.95685 1.94857 1.89550 1.90775 1.88268 1.86922 1.93838 1.88943 1.90815 1.92859 1.92039 1.87758 1.94369 1.92148 1.91920 1.88427 1.90669 1.88731 1.92028 1.92811 1.93444 1.88649 1.89440 1.89907 1.94554 1.92573 1.89920 1.89021 1.90224 1.90032 2.14058 1.94362 2.19881 1.82931 1.92488 1.92339 1.94145 1.94085 1.90332 0.95699 -1.25522 2.97498 -0.96494 -3.10275 1.10753 -0.00149 -3.12427 3.13223 1.04106 -1.06127 1.04108 -1.06631 -3.14092 -3.00974 1.16606 -0.90855 -1.03941 -3.13065 1.06876 3.01251 0.92128 -1.16250 1.38150 -0.76597 -2.82304 -2.70043 1.43529 -0.62178 -0.98465 1.21755 -2.93619 1.14467 -2.93633 -0.80687 -3.09027 -0.88808 1.24137 0.99071 3.05350 -1.09004 3.07762 -1.14277 0.99687 -1.14998 0.91280 3.05244 1.31046 -2.88331 -0.80561 -0.86775 1.22166 -2.98381 -2.98997 -0.90056 1.17715 -1.01603 1.06547 -3.11138 -3.12173 -1.04023 1.06611 1.04199 3.12349 -1.05336 1.11438 -3.04859 -1.00799 -2.99847 -0.87826 1.16233 -0.97179 1.14843 -3.09416 -3.00277 1.17950 -0.90439 1.18329 -0.91762 -3.00152 -0.88756 -2.98848 1.21081 1.96138 -1.16064 -2.19556 0.96561 -0.09882 3.06234 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00004 -0.00004 0.00003 0.00004 0.00008 -0.00005 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00010 0.00013 0.00012 -0.00007 -0.00006 -0.00008 0.00007 0.00013 0.00055 0.00056 0.00056 0.00007 0.00008 0.00009 -0.00009 -0.00008 -0.00007 -0.00005 0.00001 -0.00002 0.00015 0.00021 0.00018 0.00057 0.00057 0.00056 0.00040 0.00040 0.00039 -0.00011 -0.00010 -0.00015 -0.00013 -0.00012 -0.00017 -0.00007 -0.00007 -0.00011 0.00005 0.00004 0.00011 0.00000 -0.00001 0.00006 0.00002 0.00002 0.00008 0.00038 0.00042 0.00035 0.00040 0.00043 0.00037 0.00042 0.00046 0.00039 -0.00018 -0.00016 -0.00018 -0.00015 -0.00014 -0.00016 -0.00022 -0.00020 -0.00022 0.00055 0.00057 0.00063 0.00050 0.00052 0.00058 0.00060 0.00061 0.00068 0.00043 0.00046 0.00041 0.00038 0.00041 0.00036 0.00033 0.00036 0.00031 -0.00078 -0.00071 -0.00082 -0.00076 -0.00080 -0.00073 2.80479 2.80084 2.64658 2.80561 2.36794 2.80439 2.80633 2.79360 2.92004 2.11578 2.08843 2.91404 2.09005 2.11765 2.91200 2.08933 2.88956 2.09939 2.95130 2.11441 2.08987 2.92168 2.87704 2.08642 2.08497 2.09037 2.08607 2.08488 2.08730 2.08886 2.08744 2.08754 2.08496 2.07662 2.08443 2.08426 1.97168 2.01757 1.91898 1.97600 1.97808 1.93142 1.93497 1.91221 1.89787 1.90485 1.88158 1.92288 1.90010 1.94995 1.90722 1.89519 1.88783 1.91386 1.95860 1.79574 1.97621 1.89860 1.91148 1.92235 1.84800 1.90379 1.97226 1.89032 1.92627 1.95674 1.94854 1.89548 1.90782 1.88273 1.86924 1.93830 1.88950 1.90811 1.92860 1.92039 1.87762 1.94370 1.92143 1.91916 1.88432 1.90672 1.88730 1.92031 1.92810 1.93445 1.88649 1.89439 1.89905 1.94548 1.92569 1.89916 1.89024 1.90228 1.90040 2.14053 1.94363 2.19885 1.82933 1.92489 1.92339 1.94142 1.94085 1.90331 0.95709 -1.25509 2.97511 -0.96502 -3.10281 1.10744 -0.00142 -3.12414 3.13278 1.04162 -1.06071 1.04115 -1.06623 -3.14083 -3.00982 1.16598 -0.90862 -1.03946 -3.13065 1.06874 3.01267 0.92148 -1.16232 1.38207 -0.76540 -2.82247 -2.70003 1.43569 -0.62139 -0.98476 1.21744 -2.93633 1.14454 -2.93645 -0.80704 -3.09035 -0.88815 1.24126 0.99076 3.05354 -1.08994 3.07762 -1.14278 0.99693 -1.14996 0.91282 3.05253 1.31084 -2.88290 -0.80526 -0.86735 1.22210 -2.98345 -2.98955 -0.90010 1.17754 -1.01621 1.06531 -3.11156 -3.12189 -1.04037 1.06594 1.04178 3.12329 -1.05358 1.11493 -3.04802 -1.00736 -2.99798 -0.87774 1.16291 -0.97119 1.14904 -3.09349 -3.00234 1.17996 -0.90398 1.18367 -0.91722 -3.00116 -0.88724 -2.98812 1.21112 1.96060 -1.16135 -2.19638 0.96485 -0.09962 3.06162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003834 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328541e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 7 8 14 15 14 5 6 9 7 16 17 8 18 19 11 20 12 21 10 22 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4843 1.4821 1.4005 1.4847 1.2531 1.484 1.485 1.4783 1.5452 1.1196 1.1051 1.5421 1.106 1.1206 1.5409 1.1056 1.5291 1.111 1.5618 1.1189 1.1059 1.546 1.5225 1.1041 1.1033 1.1062 1.1039 1.1033 1.1046 1.1054 1.1046 1.1047 1.1033 1.0989 1.103 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 1 1 1 5 5 11 1 1 1 6 6 12 4 4 4 10 10 22 9 9 9 13 13 14 7 7 7 25 25 26 8 8 8 28 28 29 10 10 10 31 31 32 2 2 3 2 2 2 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 8 15 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 11 20 11 20 20 6 12 21 12 21 21 10 22 23 22 23 23 13 14 24 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 10 10 34 35 36 35 36 36 112.9705 115.5955 109.9516 113.2227 113.3377 110.6644 110.8659 109.564 108.739 109.137 107.8058 110.1747 108.8682 111.7228 109.2774 108.5851 108.1634 109.657 112.2177 102.8863 113.2303 108.7815 109.5208 110.144 105.8818 109.0823 113.0021 108.3055 110.3654 112.119 111.6446 108.6039 109.306 107.8694 107.0983 111.061 108.2562 109.3289 110.4998 110.0303 107.5776 111.365 110.0924 109.962 107.9608 109.2453 108.1352 110.024 110.4724 110.8354 108.088 108.5413 108.8087 111.4712 110.3362 108.8163 108.3011 108.9903 108.8803 122.6463 111.3613 125.9825 104.8119 110.2875 110.2019 111.2366 111.2023 109.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 15 15 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 1 1 1 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 9 9 9 14 14 14 24 24 24 9 9 13 13 24 1 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 11 20 6 12 21 3 10 34 35 36 7 16 17 7 16 17 8 18 19 8 18 19 10 22 23 10 22 23 1 11 20 1 11 20 1 11 20 1 12 21 1 12 21 1 12 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 24 13 14 24 13 14 24 31 32 33 31 32 33 31 32 33 2 3 2 3 2 54.8316 -71.9186 170.454 -55.2873 -177.7744 63.4567 -0.0852 -179.0074 179.4635 59.6484 -60.8062 59.6495 -61.0951 -179.9614 -172.4451 66.8102 -52.056 -59.5539 -179.3731 61.2356 172.6044 52.7852 -66.6061 79.1542 -43.8869 -161.7481 -154.7231 82.2358 -35.6254 -56.4161 69.7603 -168.2311 65.5846 -168.239 -46.2304 -177.0596 -50.8832 71.1254 56.7636 174.9527 -62.4549 176.3348 -65.4761 57.1162 -65.8893 52.2999 174.8922 75.0838 -165.2018 -46.1578 -49.7183 69.9961 -170.9599 -171.3128 -51.5984 67.4456 -58.2144 61.0468 -178.269 -178.8621 -59.6008 61.0834 59.7017 178.9629 -60.3528 63.8493 -174.6712 -57.7538 -171.8 -50.3205 66.5969 -55.6794 65.8 -177.2826 -172.0458 67.5805 -51.8178 67.7977 -52.576 -171.9743 -50.8536 -171.2273 69.3744 112.3788 -66.4996 -125.7963 55.3252 -5.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.163166 0.000000 7.252412 2.260841 0.000000 2.844591 4.604039 4.461408 0.000000 2.451628 4.789462 5.210147 1.499135 0.000000 2.445198 5.913424 5.354785 1.498773 2.452833 0.000000 1.440315 6.189736 6.674875 2.492296 1.546298 2.898340 0.000000 1.451212 7.061468 6.762039 2.460126 2.884521 1.544552 2.436094 0.000000 4.256623 3.504290 3.005358 1.497957 2.469769 2.466682 3.833202 3.807841 0.000000 5.226088 2.348112 2.477847 2.474038 3.154757 3.771846 4.466833 4.880742 1.547266 0.000000 2.445932 6.436209 7.099667 3.113924 2.559505 3.719498 1.524564 3.050705 4.450705 4.675489 0.000000 2.339088 8.410472 7.881930 3.832600 4.237468 2.548996 3.687820 1.521850 5.012050 6.237266 4.360718 0.000000 5.709121 3.302806 3.148010 3.086314 4.068571 4.193392 5.064978 5.107842 2.553068 1.527244 4.883250 6.439971 0.000000 6.554699 1.379190 1.207207 3.794225 4.363293 4.942874 5.803022 6.217856 2.488933 1.520589 6.128501 7.482097 2.474400 0.000000 8.523631 1.451666 2.692578 5.963367 6.130560 7.194951 7.565477 8.421475 4.744489 3.716305 7.865624 9.720089 4.548796 2.417349 0.000000 2.788520 5.000949 5.334939 2.185400 1.111342 2.769367 2.179391 3.355483 2.766648 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13234 0.85939 0.94175 0.90471 1.17005 1.25954 1.00719 0.38146 0.41326 0.18515 1.13237 0.85930 0.95265 0.86923 1.04832 1.23045 1.15901 0.22665 0.43493 0.34395 1.13244 0.85922 0.97411 0.82623 1.22573 1.05553 1.13357 0.37016 0.28005 0.35207 1.15950 0.83075 0.83597 0.78939 0.89049 1.13117 0.95758 0.07903 0.32945 0.10268 1.17433 0.81414 0.73147 0.63049 0.90216 0.93368 0.79773 0.08855 0.18962 0.09114 1.17435 0.81414 0.73391 0.61960 0.84536 0.87270 0.91248 0.07733 0.13796 0.18784 1.17443 0.81404 0.74668 0.53244 0.81866 0.84662 0.88611 0.06756 0.06233 0.11887 1.17443 0.81404 0.74570 0.52470 0.89172 0.92968 0.73115 0.04726 0.11198 0.01903 1.17436 0.81415 0.73158 0.65198 0.79363 0.88043 0.94890 0.03515 0.11905 0.22346 1.17429 0.81401 0.72685 0.59124 0.84250 0.88041 0.91424 0.04254 0.05128 0.11369 1.17420 0.81433 0.72675 0.67663 0.93381 0.87360 0.92745 0.24375 0.14585 0.22941 1.17420 0.81427 0.72642 0.69357 0.89654 0.91104 0.92387 0.18462 0.20310 0.21517 1.17421 0.81430 0.72583 0.69288 0.94186 0.90607 0.87625 0.23974 0.19934 0.15435 1.17460 0.81381 0.80597 0.25710 0.89963 0.79558 0.76790 0.06174 0.12344 0.11049 1.17432 0.81432 0.75258 0.66202 0.71757 0.97135 0.96439 0.06748 0.18664 0.20064 0.51373 0.27965 0.51399 0.28608 0.51351 0.27597 0.51242 0.29635 0.51487 0.27343 0.51635 0.27434 0.51465 0.28271 0.51072 0.26778 0.50680 0.24879 0.51090 0.25125 0.51423 0.26306 0.51127 0.25213 0.51098 0.25161 0.51095 0.26180 0.51366 0.28349 0.51453 0.26094 0.51237 0.26168 0.50788 0.24351 0.51559 0.25242 0.51138 0.24501 0.51533 0.24991 -0.9255 0.8106 0.7878 1.4609 -94.1610 -93.0236 -89.5273 -3.4915 -10.2776 -0.8492 -1.9237 -0.7863 2.7100 -3.4915 -10.2776 -0.8492 -106.0313 21.4611 6.5629 4.6313 29.3931 19.7805 -3.6725 8.5368 4.0113 16.9506 -4580.9244 -669.0594 -662.5013 -11.9664 -168.0455 20.1654 -103.3103 75.6320 -86.6256 -938.0910 -898.5439 -225.1691 -63.7574 18.0882 7.3187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264453 0.000000 7.383580 2.329121 0.000000 2.886223 4.628669 4.505095 0.000000 2.476650 4.870306 5.392332 1.483995 0.000000 2.479672 5.874451 5.378617 1.485012 2.431349 0.000000 1.484258 6.297485 6.783261 2.491675 1.545234 2.903577 0.000000 1.482117 7.109913 6.765610 2.482485 2.891591 1.542054 2.473196 0.000000 4.306593 3.425435 3.095145 1.478283 2.473377 2.475861 3.828018 3.821899 0.000000 5.304675 2.415077 2.475885 2.522511 3.200153 3.816714 4.480371 4.939820 1.561768 0.000000 2.511409 6.606213 7.066816 3.120496 2.576933 3.723888 1.540938 3.112322 4.406951 4.642859 0.000000 2.403148 8.415500 7.874022 3.855424 4.265824 2.561019 3.767829 1.529084 5.034145 6.296588 4.455904 0.000000 5.638776 3.554344 3.048831 3.060323 3.985116 4.180248 4.902132 5.056728 2.562183 1.546045 4.626480 6.401632 0.000000 6.657850 1.400459 1.253069 3.826862 4.470512 4.953666 5.875102 6.250307 2.499380 1.522502 6.141458 7.501076 2.521294 0.000000 8.640886 1.484670 2.732613 5.980684 6.258738 7.118516 7.724463 8.442482 4.663811 3.786986 8.087380 9.674763 4.794313 2.441728 0.000000 2.762784 5.058932 5.660530 2.153932 1.119629 2.709433 2.180121 3.303443 2.810755 3.769410 3.518905 4.423041 4.806813 4.788067 6.319582 0.000000 3.428045 4.233144 5.153901 2.126490 1.105148 3.393142 2.174573 3.892486 2.670017 2.841726 2.748915 5.324828 3.711375 4.068149 5.657384 1.797684 0.000000 3.430786 6.051354 5.122289 2.119153 3.388047 1.106006 3.899494 2.174237 2.667591 3.939823 4.476723 2.850387 4.052622 4.939509 7.207779 3.719201 4.225605 0.000000 2.768239 6.072505 5.656395 2.166310 2.724251 1.120621 3.322566 2.176058 2.825104 4.332549 4.460443 2.741244 4.983501 5.266979 7.209346 2.519845 3.734492 1.803264 0.000000 2.038963 6.777720 7.535411 3.427758 2.170309 3.820575 1.105619 3.355146 4.632317 5.239322 2.176111 4.434413 5.810300 6.550455 8.167309 2.407488 2.569455 4.876519 4.007342 0.000000 2.123089 7.234842 6.815002 2.733267 3.297868 2.165249 2.750633 1.110957 4.065396 4.913823 2.791411 2.180520 4.698847 6.308180 8.610042 3.989347 4.112554 2.469170 3.086519 3.741519 0.000000 4.619581 3.256917 3.267246 2.158118 2.651099 2.950334 4.147193 4.341638 1.118909 2.201489 5.001938 5.434926 3.521250 2.656593 4.349247 2.539446 2.823173 3.298916 2.873316 4.748885 4.807558 0.000000 4.801117 3.943732 2.887342 2.109849 3.392872 2.547121 4.596322 3.994102 1.105909 2.173043 5.121704 4.999298 2.740877 2.757880 4.990229 3.682356 3.732231 2.271416 2.902761 5.484078 4.193791 1.789586 0.000000 5.207047 2.382214 3.314073 2.758224 2.898696 4.212489 4.130529 5.147382 2.190800 1.104088 4.246942 6.592941 2.186000 2.133618 3.865993 3.496918 2.193540 4.580348 4.688810 4.727079 5.138311 2.569714 3.085674 0.000000 2.913350 6.280261 6.452925 2.770305 2.774888 3.410840 2.197858 2.963733 3.973020 4.113404 1.103326 4.370040 3.807471 5.635063 7.754098 3.842734 2.954084 3.932637 4.344566 3.099264 2.355908 4.770786 4.538421 3.917727 0.000000 3.448005 6.364914 7.143794 3.670775 2.913651 4.557835 2.183869 4.149951 4.739247 4.669141 1.106183 5.527610 4.709330 6.103275 7.836134 3.833849 2.655380 5.321284 5.239925 2.462951 3.856128 5.266109 5.582654 4.046729 1.787087 0.000000 2.671175 7.709133 8.105552 4.032331 3.519952 4.345288 2.180493 3.365344 5.400042 5.708606 1.103901 4.450509 5.579838 7.217462 9.190619 4.343599 3.799520 5.063370 5.060131 2.562137 2.954110 5.998002 6.032703 5.346038 1.799677 1.789527 0.000000 2.626281 9.267968 8.825865 4.647430 4.871627 3.511234 4.040305 2.170393 5.941456 7.101644 4.536089 1.103272 7.109794 8.390472 10.579146 5.092102 5.883571 3.845495 3.756462 4.581182 2.515940 6.377906 5.981039 7.304929 4.563485 5.620737 4.258462 0.000000 2.657399 8.533117 8.072310 4.152420 4.396811 2.817688 4.042346 2.177058 5.211579 6.605971 5.031231 1.104555 6.942186 7.702521 9.725220 4.269157 5.498932 3.236272 2.535845 4.526746 3.100003 5.387951 5.208215 6.874998 5.091136 6.038113 5.092425 1.787167 0.000000 3.385608 8.638307 7.797636 4.218939 4.938918 2.835266 4.628536 2.182272 5.214518 6.473903 5.171822 1.105374 6.432356 7.591325 9.836763 5.148056 5.968049 2.679624 3.093840 5.406532 2.533459 5.700501 4.944793 6.934904 4.874214 6.250345 5.208125 1.792945 1.796993 0.000000 6.456545 3.601668 3.428589 4.014138 4.720253 5.220094 5.563812 5.993363 3.529400 2.204699 5.085819 7.382576 1.104632 2.854928 4.754779 5.576996 4.232965 5.138727 6.028002 6.393466 5.553495 4.378164 3.792286 2.491688 4.298288 4.958118 6.021204 8.023326 7.955855 7.443986 0.000000 6.170303 3.976912 2.757788 3.542024 4.713727 4.372017 5.648344 5.353458 2.872560 2.190358 5.446235 6.539760 1.104686 2.716309 5.004049 5.447228 4.609142 3.965288 5.151675 6.619541 4.991593 3.830479 2.604638 3.098416 4.545889 5.666058 6.337419 7.312896 7.089910 6.386102 1.790783 0.000000 4.851984 4.433944 4.042504 2.640708 3.554397 3.668842 4.175374 4.266264 2.720309 2.169769 3.724026 5.638740 1.103314 3.464612 5.767679 4.519723 3.426736 3.613427 4.620622 5.149829 3.764221 3.782833 2.963671 2.569470 2.804217 3.932161 4.600933 6.243989 6.285909 5.715128 1.797415 1.796228 0.000000 9.076388 2.060585 3.798100 6.577793 6.628079 7.781870 8.056755 9.040659 5.369353 4.474412 8.430136 10.310427 5.543266 3.320733 1.098903 6.629384 5.916105 7.991390 7.829319 8.369345 9.238161 4.961030 5.844001 4.300916 8.212650 8.060509 9.529697 11.176603 10.320852 10.564938 5.408863 5.896925 6.454996 0.000000 8.722274 2.134612 2.709313 6.072935 6.429034 7.039617 7.952024 8.456520 4.674519 4.131660 8.481605 9.570268 5.239121 2.730668 1.103033 6.342974 5.985215 7.078133 6.991100 8.402295 8.729655 4.197260 4.859761 4.376559 8.153859 8.345712 9.577028 10.534611 9.526888 9.685180 5.395207 5.304127 6.190375 1.817246 0.000000 9.284165 2.133467 2.724832 6.522644 6.951438 7.657816 8.373760 8.972991 5.189303 4.145900 8.585438 10.215256 4.835861 2.737699 1.102942 7.134849 6.344653 7.623391 7.856730 8.899552 9.030345 5.063679 5.375799 4.347762 8.138974 8.331444 9.678316 11.116389 10.352370 10.292366 4.639809 4.909015 5.891235 1.816799 1.796502 0.000000 1.2210577 0.2498283 0.2356019 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= 186 187 187 187 187 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7980 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.30D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 187 187 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.905064067692 -711.024408187511 -0.119344119819 -711.134258425551 -0.109850238040 -710.357296597811 0.776961827740 -711.162264148848 -0.804967551037 -711.243456928576 -0.081192779727 -711.245478230104 -0.002021301528 -711.245819918048 -0.000341687944 -711.245850237666 -0.000030319618 -711.246000071197 -0.000149833532 -711.245999897421 0.000000173777 -711.246000339061 -0.000000441640 -711.246000389598 -0.000000050537 -711.246000423980 -0.000000034382 -711.246000425098 -0.000000001118 -711.246000425176 -0.000000000078 -711.246000425187 -0.000000000011 -711.246000425 17 7.083224861466e+02 -3.819496294250e+03 1.320393878456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64131564e-01 3.18908611e-01 3.09944381e-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 8 8 8 7 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 0.016381252 -0.011013860 0.004716696 0.006609837 0.014280733 0.013244124 -0.022426389 -0.049416752 -0.043812321 -0.003641772 -0.018962925 0.002695187 -0.002749791 0.008186646 -0.001269131 0.000041030 0.014722544 -0.007078896 -0.004698108 0.002499705 0.016043530 0.001014508 -0.009749528 -0.005083430 0.004895318 0.008679306 -0.006674767 -0.000769307 -0.004730252 0.005715115 -0.000842528 0.006881341 -0.004209187 0.005408222 0.001295236 -0.003652129 0.007992438 0.006837996 -0.007936370 0.029152380 0.044480273 0.036061695 -0.003277179 0.000672369 0.005945535 -0.000065401 -0.005181323 -0.001424204 0.003510642 -0.001644209 -0.000483379 -0.000109917 0.001680119 0.002053745 0.001225150 -0.002464472 0.004450388 -0.008407349 0.004892304 -0.002848440 -0.002638512 -0.003990286 -0.004503884 0.002365303 -0.001248249 0.003709845 0.001849341 0.003414342 0.003594638 -0.005484557 -0.008249221 -0.009114482 -0.003058400 -0.000587349 -0.002985655 -0.003302156 0.003649825 0.006017263 0.005311311 0.000694072 0.001556530 0.002289758 0.003421415 -0.000283025 -0.003214669 -0.003324869 0.003169874 -0.001273913 -0.001381143 -0.007554162 -0.004225330 0.004253751 0.001338644 -0.002773484 -0.004341066 -0.003164192 0.002497535 0.000211202 0.001405049 -0.006584421 -0.000448298 0.002709457 -0.003304936 -0.004457943 -0.000275769 -0.007695906 0.000438564 -0.002073892 0.049416752 0.010711091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.258177485092 -711.258212895214 -0.000035410121 -711.258327963219 -0.000115068005 -711.258327152356 0.000000810863 -711.258328365775 -0.000001213419 -711.258328383603 -0.000000017828 -711.258328431927 -0.000000048324 -711.258328433491 -0.000000001565 -711.258328433554 -0.000000000062 -711.258328433581 -0.000000000027 -711.258328434 10 7.077701064493e+02 -3.803033419557e+03 1.312512352257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808667 -18.760013 -18.750234 -13.995774 -10.025204 -9.950977 -9.945721 -9.942985 -9.927808 -9.920686 -9.919900 -9.919372 -9.883171 -9.882009 -9.880135 -1.006825 -0.929006 -0.923339 -0.842347 -0.731345 -0.720080 -0.669230 -0.656325 -0.626661 -0.625600 -0.581977 -0.556884 -0.538181 -0.492307 -0.484299 -0.461035 -0.438805 -0.428596 -0.421066 -0.420716 -0.413421 -0.406834 -0.393747 -0.379516 -0.377207 -0.370948 -0.356409 -0.349649 -0.343797 -0.340351 -0.326792 -0.325677 -0.321920 -0.319568 -0.306029 -0.301621 -0.299963 -0.299227 -0.286899 -0.258327 -0.246654 -0.226740 -0.199720 -0.170854 -0.046681 0.040881 0.060010 0.081644 0.086744 0.088518 0.095452 0.098061 0.103274 0.112121 0.118310 0.128323 0.132688 0.139110 0.141765 0.146647 0.151576 0.153178 0.159999 0.167903 0.173151 0.174441 0.179979 0.182212 0.186299 0.187779 0.196501 0.200402 0.205735 0.214863 0.218057 0.224687 0.231437 0.239437 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85933 0.94634 0.92221 1.15960 1.22529 1.01452 0.39252 0.40034 0.22048 1.13244 0.85924 0.95604 0.88667 1.04015 1.23045 1.13548 0.24384 0.45139 0.33060 1.13254 0.85915 0.97691 0.85079 1.22498 1.03009 1.12107 0.38904 0.34141 0.31643 1.15937 0.83090 0.82650 0.76150 0.89732 1.13869 0.98119 0.06374 0.33059 0.10963 1.17432 0.81415 0.73179 0.62777 0.90065 0.93127 0.80570 0.08298 0.18320 0.09332 1.17434 0.81415 0.73402 0.61521 0.85186 0.86491 0.91590 0.07166 0.13712 0.18707 1.17448 0.81402 0.74548 0.55159 0.81214 0.82671 0.89313 0.06818 0.05992 0.12385 1.17445 0.81403 0.74406 0.53005 0.88160 0.92073 0.73787 0.04315 0.10393 0.03702 1.17435 0.81416 0.73240 0.64445 0.79150 0.87873 0.95382 0.02883 0.12324 0.22337 1.17430 0.81401 0.72696 0.59971 0.83483 0.87445 0.92308 0.04201 0.05479 0.12073 1.17423 0.81435 0.72580 0.68341 0.92864 0.86536 0.92164 0.23899 0.14696 0.21739 1.17422 0.81430 0.72519 0.70093 0.89802 0.90451 0.91645 0.18631 0.19661 0.20760 1.17424 0.81433 0.72445 0.70446 0.93832 0.89462 0.87574 0.22853 0.19228 0.16330 1.17469 0.81380 0.80660 0.28211 0.88532 0.75525 0.77876 0.06044 0.14869 0.07748 1.17437 0.81434 0.75157 0.67046 0.71220 0.94072 0.97636 0.07913 0.18215 0.20279 0.51059 0.28649 0.51588 0.28466 0.51489 0.27233 0.50917 0.30976 0.51853 0.26976 0.51668 0.28426 0.51266 0.28965 0.51341 0.26058 0.51455 0.24482 0.50916 0.25794 0.50930 0.27818 0.50861 0.25718 0.50873 0.25453 0.50851 0.26922 0.50873 0.29064 0.51112 0.27227 0.50826 0.26213 0.50658 0.24939 0.51321 0.25381 0.50983 0.24894 0.50984 0.24808 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 O O O N 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 -0.273058 -0.266307 -0.242398 -0.099422 -0.345163 -0.366242 -0.069506 0.013120 -0.364850 -0.164872 -0.716772 -0.724143 -0.710280 0.216848 -0.504094 0.202922 0.199462 0.212786 0.181068 0.211707 0.199059 0.197690 0.226013 0.240630 0.232899 0.212516 0.234216 0.236730 0.222266 0.200629 0.216603 0.229614 0.244030 0.232985 0.241229 0.242082 0.00000 -4.10696071e-01 1.27048390e-01 4.53424423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0439 0.3229 1.1525 1.5881 -94.1791 -90.8472 -91.8221 -0.2926 -12.2991 -0.1763 -1.8963 1.4356 0.4607 -0.2926 -12.2991 -0.1763 -119.6229 12.2221 9.7389 -3.5558 11.3381 27.3491 5.6100 6.8952 4.1962 18.6797 -4562.9894 -712.6047 -656.7536 65.2251 -224.2565 29.6792 -83.8485 59.7944 -72.4441 -920.6318 -927.3016 -230.5907 -60.7488 20.9899 9.2697 0 -711.2583284 5.148E-9 1.088E-5 -1.4098313,1.0673261,0.3425052,-0.2175553,-9.1440712,-0.131045 C01 [X(C11H21N1O3)] -0.4106961 0.1270484 0.4534244 @ -0.000008706 0.000009790 0.000021891 -0.000013714 0.000002507 0.000005074 0.000003624 0.000008389 0.000016993 -0.000002778 0.000025368 -0.000008213 0.000007362 -0.000001817 0.000012184 0.000008340 -0.000016768 0.000013858 0.000004279 -0.000016277 -0.000007767 -0.000011600 -0.000005364 -0.000023801 -0.000007105 0.000004454 0.000004788 -0.000011286 -0.000034738 0.000031108 -0.000005600 0.000015277 -0.000016311 0.000001015 -0.000004479 0.000006945 0.000006901 0.000024657 -0.000046372 0.000028645 0.000003022 -0.000033203 -0.000007605 0.000001434 0.000008607 -0.000000462 0.000006152 0.000003393 -0.000002768 0.000003009 -0.000005644 0.000001431 -0.000003839 0.000001956 -0.000000166 0.000002214 0.000002009 -0.000001111 0.000008114 0.000003975 0.000002177 -0.000002448 0.000008328 0.000000516 0.000001015 0.000003998 0.000004367 -0.000004111 -0.000000466 -0.000002135 0.000006370 -0.000006534 0.000001359 -0.000001946 -0.000003377 0.000004397 -0.000000791 -0.000005039 -0.000000730 -0.000002198 -0.000004456 -0.000000527 -0.000007325 0.000001876 0.000000066 -0.000000676 0.000005714 0.000001865 -0.000009332 0.000005859 0.000001335 -0.000009509 0.000000652 0.000000393 -0.000007550 0.000004856 0.000000536 -0.000008821 -0.000003157 -0.000001748 0.000006954 -0.000003022 -0.000001817 0.000006261 0.000004430 0.000001250 0.000003002 -0.000001130 194.12259999999992 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000294572 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9716.inp" -scrdir="/scratch/" chk=000294572-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 000294572 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 16 16 16 14 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 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 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 0 2 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 (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| 0.000234 0.000059 0.042732 0.010606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.433074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.4926283082 192 444 192 59 59 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 36 36 36 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 0 194.12259999999992 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264453 0.000000 7.383579 2.329122 0.000000 2.886223 4.628669 4.505094 0.000000 2.476650 4.870306 5.392332 1.483996 0.000000 2.479671 5.874451 5.378617 1.485012 2.431349 0.000000 1.484258 6.297485 6.783261 2.491676 1.545234 2.903577 0.000000 1.482116 7.109913 6.765610 2.482485 2.891590 1.542054 2.473196 0.000000 4.306592 3.425435 3.095145 1.478282 2.473377 2.475861 3.828018 3.821899 0.000000 5.304675 2.415077 2.475885 2.522511 3.200153 3.816714 4.480371 4.939820 1.561769 0.000000 2.511409 6.606213 7.066815 3.120496 2.576933 3.723887 1.540937 3.112321 4.406950 4.642859 0.000000 2.403148 8.415500 7.874022 3.855425 4.265824 2.561019 3.767829 1.529084 5.034145 6.296589 4.455904 0.000000 5.638776 3.554344 3.048831 3.060323 3.985116 4.180248 4.902132 5.056728 2.562183 1.546045 4.626479 6.401632 0.000000 6.657850 1.400459 1.253069 3.826862 4.470512 4.953667 5.875101 6.250306 2.499380 1.522502 6.141458 7.501077 2.521294 0.000000 8.640886 1.484670 2.732614 5.980684 6.258738 7.118516 7.724463 8.442482 4.663811 3.786986 8.087379 9.674763 4.794312 2.441728 0.000000 2.762784 5.058932 5.660530 2.153932 1.119630 2.709432 2.180122 3.303442 2.810755 3.769411 3.518905 4.423042 4.806814 4.788067 6.319582 0.000000 3.428044 4.233144 5.153901 2.126490 1.105148 3.393142 2.174573 3.892484 2.670016 2.841726 2.748914 5.324828 3.711376 4.068150 5.657385 1.797684 0.000000 3.430786 6.051354 5.122288 2.119153 3.388047 1.106007 3.899494 2.174237 2.667592 3.939823 4.476723 2.850387 4.052623 4.939509 7.207779 3.719202 4.225605 0.000000 2.768239 6.072505 5.656395 2.166311 2.724252 1.120622 3.322567 2.176058 2.825104 4.332550 4.460443 2.741244 4.983501 5.266980 7.209347 2.519845 3.734492 1.803265 0.000000 2.038963 6.777720 7.535411 3.427759 2.170309 3.820575 1.105620 3.355145 4.632318 5.239322 2.176111 4.434413 5.810301 6.550455 8.167310 2.407489 2.569455 4.876520 4.007343 0.000000 2.123089 7.234842 6.815001 2.733266 3.297867 2.165248 2.750632 1.110956 4.065396 4.913822 2.791411 2.180520 4.698847 6.308179 8.610042 3.989346 4.112554 2.469169 3.086518 3.741519 0.000000 4.619580 3.256917 3.267246 2.158118 2.651099 2.950334 4.147193 4.341638 1.118909 2.201490 5.001938 5.434927 3.521250 2.656593 4.349247 2.539446 2.823173 3.298916 2.873317 4.748885 4.807557 0.000000 4.801117 3.943732 2.887342 2.109849 3.392872 2.547121 4.596322 3.994102 1.105910 2.173043 5.121703 4.999299 2.740878 2.757881 4.990229 3.682356 3.732231 2.271416 2.902761 5.484078 4.193790 1.789586 0.000000 5.207047 2.382214 3.314074 2.758225 2.898696 4.212489 4.130529 5.147382 2.190801 1.104088 4.246942 6.592942 2.186000 2.133618 3.865992 3.496919 2.193541 4.580349 4.688811 4.727080 5.138311 2.569715 3.085675 0.000000 2.913350 6.280260 6.452925 2.770305 2.774888 3.410840 2.197858 2.963732 3.973019 4.113404 1.103326 4.370040 3.807471 5.635063 7.754098 3.842734 2.954084 3.932636 4.344566 3.099264 2.355907 4.770785 4.538421 3.917727 0.000000 3.448005 6.364914 7.143794 3.670775 2.913651 4.557835 2.183868 4.149950 4.739247 4.669141 1.106183 5.527610 4.709330 6.103275 7.836134 3.833849 2.655380 5.321284 5.239926 2.462951 3.856128 5.266109 5.582655 4.046729 1.787087 0.000000 2.671175 7.709133 8.105552 4.032331 3.519952 4.345288 2.180492 3.365343 5.400042 5.708606 1.103902 4.450508 5.579839 7.217462 9.190619 4.343599 3.799520 5.063370 5.060131 2.562136 2.954110 5.998002 6.032703 5.346038 1.799678 1.789527 0.000000 2.626281 9.267968 8.825864 4.647430 4.871626 3.511233 4.040305 2.170393 5.941456 7.101644 4.536089 1.103272 7.109794 8.390472 10.579146 5.092102 5.883571 3.845495 3.756461 4.581182 2.515940 6.377906 5.981038 7.304929 4.563484 5.620737 4.258462 0.000000 2.657399 8.533117 8.072309 4.152420 4.396811 2.817688 4.042346 2.177058 5.211579 6.605971 5.031231 1.104555 6.942186 7.702520 9.725220 4.269156 5.498931 3.236272 2.535845 4.526746 3.100003 5.387950 5.208214 6.874998 5.091135 6.038113 5.092424 1.787167 0.000000 3.385609 8.638308 7.797636 4.218939 4.938919 2.835266 4.628536 2.182273 5.214518 6.473903 5.171822 1.105375 6.432357 7.591325 9.836763 5.148056 5.968049 2.679624 3.093840 5.406533 2.533459 5.700501 4.944793 6.934904 4.874214 6.250346 5.208125 1.792945 1.796993 0.000000 6.456545 3.601668 3.428590 4.014137 4.720254 5.220094 5.563811 5.993363 3.529401 2.204699 5.085818 7.382577 1.104632 2.854929 4.754779 5.576996 4.232965 5.138728 6.028003 6.393466 5.553495 4.378164 3.792287 2.491688 4.298287 4.958118 6.021204 8.023326 7.955855 7.443987 0.000000 6.170303 3.976912 2.757788 3.542023 4.713727 4.372017 5.648343 5.353458 2.872560 2.190358 5.446235 6.539761 1.104686 2.716309 5.004049 5.447228 4.609142 3.965289 5.151676 6.619541 4.991593 3.830479 2.604639 3.098415 4.545889 5.666058 6.337419 7.312896 7.089910 6.386102 1.790783 0.000000 4.851985 4.433943 4.042504 2.640707 3.554397 3.668842 4.175374 4.266264 2.720309 2.169769 3.724025 5.638740 1.103314 3.464612 5.767678 4.519723 3.426737 3.613427 4.620623 5.149830 3.764221 3.782833 2.963671 2.569470 2.804218 3.932162 4.600934 6.243989 6.285909 5.715128 1.797414 1.796227 0.000000 9.076388 2.060585 3.798100 6.577793 6.628079 7.781871 8.056755 9.040659 5.369353 4.474412 8.430136 10.310428 5.543266 3.320733 1.098903 6.629384 5.916106 7.991390 7.829320 8.369346 9.238160 4.961031 5.844002 4.300916 8.212650 8.060509 9.529697 11.176603 10.320852 10.564938 5.408863 5.896924 6.454995 0.000000 8.722274 2.134612 2.709313 6.072935 6.429034 7.039618 7.952024 8.456520 4.674520 4.131660 8.481605 9.570268 5.239121 2.730668 1.103033 6.342974 5.985215 7.078133 6.991101 8.402296 8.729655 4.197260 4.859761 4.376559 8.153859 8.345712 9.577028 10.534611 9.526888 9.685181 5.395208 5.304127 6.190375 1.817246 0.000000 9.284164 2.133467 2.724832 6.522643 6.951437 7.657815 8.373759 8.972990 5.189303 4.145900 8.585437 10.215256 4.835860 2.737698 1.102941 7.134848 6.344653 7.623391 7.856730 8.899552 9.030344 5.063678 5.375799 4.347761 8.138974 8.331444 9.678315 11.116388 10.352369 10.292366 4.639810 4.909015 5.891234 1.816798 1.796501 0.000000 C11H21NO3 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 0 194.12259999999992 AuxInfo=1/0/N:13,11,12,15,9,5,6,10,7,8,14,4,3,2,1/E:(2,3)(6,7)(9,10)/CRV:11.3,13.1/rA:36OOO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s9;s7;s8;s10;s2s3s10;s2;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2210577 0.2498283 0.2356019 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= 8778 NPrTT= 43743 LenC2= 7980 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.30D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.921948415415 -711.032413301928 -0.110464886513 -711.094585027176 -0.062171725248 -710.581445238855 0.513139788321 -711.214298223987 -0.632852985132 -711.254458156462 -0.040159932475 -711.258133351589 -0.003675195127 -711.258258487436 -0.000125135847 -711.258273940125 -0.000015452689 -711.258269425983 0.000004514142 -711.258269476162 -0.000000050180 -711.258269646294 -0.000000170132 -711.258269744209 -0.000000097915 -711.258269783365 -0.000000039156 -711.258269784184 -0.000000000819 -711.258269784236 -0.000000000052 -711.258269784268 -0.000000000032 -711.258269784 17 7.077703472956e+02 -3.803033855825e+03 1.312512610437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257586. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.37D+02 4.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 7.32D+01 3.50D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 9.33D-02 3.88D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 3.85D-05 5.24D-04. 50 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 2.03D-09 4.14D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 1.13D-13 5.69D-08. 1 vectors produced by pass 6 Test12= 7.85D-15 1.00D-09 XBig12= 1.08D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.863 4.794 129.532 -5.075 -3.002 114.612 216.479 1.105 228.181 -3.561 -18.250 190.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.300S 2018-04-17T11:57:51.000+02:00 -18.80866 -18.76001 -18.75022 -13.99577 -10.02520 -9.95097 -9.94571 -9.94299 -9.92780 -9.92069 -9.91990 -9.91937 -9.88317 -9.88201 -9.88013 -1.00682 -0.92900 -0.92334 -0.84234 -0.73134 -0.72008 -0.66923 -0.65632 -0.62666 -0.62560 -0.58198 -0.55688 -0.53818 -0.49230 -0.48430 -0.46103 -0.43880 -0.42859 -0.42106 -0.42071 -0.41342 -0.40683 -0.39374 -0.37951 -0.37721 -0.37094 -0.35641 -0.34964 -0.34380 -0.34035 -0.32679 -0.32568 -0.32192 -0.31957 -0.30603 -0.30162 -0.29996 -0.29923 -0.28690 -0.25832 -0.24665 -0.22673 -0.19972 -0.17085 -0.04667 0.04088 0.06001 0.08164 0.08675 0.08853 0.09545 0.09807 0.10328 0.11212 0.11831 0.12833 0.13269 0.13911 0.14177 0.14665 0.15158 0.15318 0.16000 0.16790 0.17315 0.17445 0.17997 0.18223 0.18631 0.18778 0.19650 0.20040 0.20574 0.21486 0.21805 0.22467 0.23142 0.23944 0.24497 0.24956 0.25100 0.26282 0.27108 0.27610 0.28241 0.28464 0.29607 0.31201 0.32032 0.32680 0.33826 0.34792 0.35194 0.35946 0.36112 0.37663 0.38288 0.38939 0.39839 0.41052 0.41810 0.43009 0.43906 0.44659 0.47281 0.47516 0.49537 0.50223 0.50578 0.52718 0.54305 0.55811 0.57155 0.64517 0.66059 0.69997 0.72599 0.75014 0.78573 0.80302 0.81964 0.82605 0.84687 0.84975 0.87059 0.88572 0.89285 0.91089 0.91820 0.94343 0.97168 0.99339 0.99909 1.00220 1.02872 1.03725 1.04615 1.04799 1.07003 1.07965 1.08901 1.09470 1.10413 1.11215 1.12700 1.14041 1.15671 1.16693 1.17824 1.19596 1.21338 1.24653 1.25936 1.28197 1.32232 1.34203 1.43212 1.50950 1.58494 1.67439 1.72215 1.75539 22.40787 22.47791 22.50180 22.54096 22.57839 22.59608 22.63512 22.64338 22.64612 22.67118 22.67567 31.54791 41.49801 41.55078 41.55416 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 O O O N 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 -0.273066 -0.266319 -0.242418 -0.099507 -0.345265 -0.366112 -0.069563 0.013100 -0.364636 -0.164957 -0.716617 -0.724214 -0.710356 0.216932 -0.504083 0.202909 0.199494 0.212748 0.181082 0.211732 0.199103 0.197666 0.225946 0.240638 0.232853 0.212486 0.234180 0.236742 0.222287 0.200647 0.216610 0.229632 0.244039 0.232978 0.241237 0.242070 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 O O O N C C C C C C C C C C C -0.273066 -0.266319 -0.242418 -0.099507 0.057138 0.027718 0.142169 0.212203 0.058977 0.075681 -0.037099 -0.064538 -0.020075 0.216932 0.212203 0.00000 4.27652200e-01 3.90633639e-01 -2.33844356e-01 1.62862836e+02 4.79374275e+00 1.29532124e+02 -5.07509550e+00 -3.00226930e+00 1.14611559e+02 -20.7803 -3.3950 -0.0008 -0.0007 -0.0004 6.1904 11.9304 28.1543 46.5653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6246 25.8559 46.5406 68.6906 94.9698 111.8562 142.1940 154.5021 191.3316 198.4969 202.7970 205.1112 207.2126 222.3107 267.0531 296.6944 305.9363 331.8955 358.0744 376.2072 389.6994 459.5371 473.2168 501.6930 513.4139 646.0664 679.3318 715.0351 758.5371 798.3277 819.6835 853.6130 866.1947 903.0680 906.4575 923.7741 941.1205 951.1650 959.3099 1018.5886 1049.6009 1058.5155 1088.8449 1091.4740 1102.9376 1112.7940 1116.1215 1126.7617 1138.5407 1147.5622 1149.9456 1159.9285 1179.8347 1223.5484 1265.0085 1281.0947 1299.1307 1308.7850 1315.4389 1331.6540 1334.6078 1341.0648 1351.3407 1354.7560 1374.7732 1376.4677 1388.6601 1392.1385 1420.9763 1446.0854 1452.0767 1456.0130 1460.8869 1464.5110 1464.6244 1468.9421 1475.7365 1477.8395 1479.6628 1483.3775 1641.7510 2853.1814 2860.9805 2872.5358 2964.7509 2986.2012 2987.8374 2989.6947 3004.5861 3028.3758 3028.8473 3032.4806 3041.9296 3047.7110 3079.8770 3087.4747 3088.5104 3097.9531 3098.0746 3099.8610 3106.3118 3148.8701 5.0236 3.6180 3.8292 3.2072 1.0942 3.4091 2.7261 2.4486 1.7952 2.3839 1.3317 1.4318 1.6528 1.5936 2.6628 3.8944 3.0909 2.5340 2.9103 2.3562 2.8034 3.2230 3.1705 2.6803 3.1816 3.4083 3.7342 5.7832 3.5255 3.2979 3.1761 2.3110 3.2691 1.7215 1.6306 1.7831 1.7866 3.4195 1.8094 2.0786 2.0993 2.1689 2.0342 2.2853 2.0111 1.3767 2.6074 2.2707 2.0734 1.4752 2.1666 2.2107 2.9080 1.2294 1.3927 1.3114 1.4272 1.3384 1.5421 1.1732 1.4814 1.2775 1.4643 1.3291 1.2602 1.2285 1.3087 1.3474 1.1886 1.0790 1.0504 1.0807 1.0529 1.0506 1.0545 1.0684 1.0715 1.0577 1.0507 1.0526 8.6418 1.0695 1.0710 1.0692 1.0829 1.0368 1.0346 1.0359 1.0294 1.0872 1.0870 1.0886 1.0883 1.0877 1.0976 1.0994 1.0999 1.0997 1.1002 1.1007 1.1045 1.1049 0.0003 0.0014 0.0049 0.0089 0.0058 0.0251 0.0325 0.0344 0.0387 0.0553 0.0323 0.0355 0.0418 0.0464 0.1119 0.2020 0.1705 0.1645 0.2199 0.1965 0.2508 0.4010 0.4183 0.3975 0.4941 0.8382 1.0153 1.7421 1.1952 1.2384 1.2573 0.9921 1.4451 0.8272 0.7894 0.8965 0.9323 1.8227 0.9811 1.2706 1.3626 1.4318 1.4209 1.6041 1.4414 1.0044 1.9138 1.6986 1.5835 1.1446 1.6881 1.7525 2.3850 1.0844 1.3131 1.2681 1.4192 1.3507 1.5722 1.2258 1.5546 1.3537 1.5755 1.4373 1.4033 1.3714 1.4869 1.5385 1.4141 1.3294 1.3049 1.3499 1.3240 1.3276 1.3328 1.3583 1.3749 1.3611 1.3553 1.3646 13.7237 5.1296 5.1649 5.1978 5.6079 5.4473 5.4418 5.4556 5.4754 5.8748 5.8753 5.8979 5.9331 5.9527 6.1343 6.1748 6.1816 6.2184 6.2215 6.2318 6.2791 6.4545 1.8278 0.4730 1.0641 0.1949 0.2525 0.9604 0.9304 2.8417 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