Gaussian 09 GINC-KIMIK2068 CBGUSER 000283988 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18207.inp" -scrdir="/scratch/" chk=000283988.chk nprocshared=4 mem=3GB #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 000283988 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 6 4 8 9 5 13 14 10 15 7 16 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4548 1.4298 1.4526 1.4357 1.542 1.53 1.5317 1.5343 1.1095 1.1023 1.5219 1.1133 1.5457 1.1073 1.5287 1.5302 1.121 1.097 1.0985 1.0927 1.0939 1.0976 1.0945 1.0978 1.0936 1.0989 1.0987 1.0924 1.0983 1.0984 1.0957 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 8 3 3 3 5 5 13 2 2 2 4 4 10 1 1 1 2 2 7 6 6 6 11 11 12 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 4 8 9 8 9 9 5 13 14 13 14 14 4 10 15 10 15 15 2 7 16 7 16 16 11 12 17 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.644 114.3327 108.8494 101.9587 109.5299 111.7702 112.514 111.6548 111.2367 108.696 110.8061 108.8574 110.8607 106.2139 109.0752 103.7384 107.5327 113.2254 111.2527 111.5679 109.9497 107.8916 109.4855 105.3611 109.2843 114.7497 110.9723 109.2789 106.5542 111.7843 108.6612 109.4415 110.9797 110.5939 111.9212 106.2624 108.3912 108.4874 112.6232 110.3508 111.4405 107.2197 107.435 107.5342 110.7753 111.874 110.9819 108.4699 106.2356 108.2949 110.8436 111.8514 110.2855 108.4588 106.6977 108.5325 110.9208 110.9937 112.1107 107.2258 107.8335 107.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 6 6 6 5 5 5 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 16 16 16 6 6 6 12 12 12 17 17 17 6 6 6 11 11 11 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 8 9 2 7 16 4 10 15 1 7 16 5 13 14 5 13 14 5 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 10 15 2 10 15 2 10 15 24 25 26 24 25 26 24 25 26 11 12 17 11 12 17 11 12 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -52.5996 -170.8226 70.7949 55.5902 170.0034 -64.4838 56.9918 177.9285 -63.7703 -57.2415 -173.2595 62.9545 49.826 -70.0145 173.6304 161.6715 41.831 -74.5241 -71.7678 168.3918 52.0367 -65.3188 52.3578 173.4459 178.5645 -63.7589 57.3293 51.5376 169.2142 -69.6976 -75.2136 44.5643 163.9632 45.9921 165.7701 -74.831 172.6148 -67.6072 51.7917 -52.5714 -167.522 65.8859 67.1732 -47.7774 -174.3694 -176.3448 68.7046 -57.8875 61.849 -176.991 -55.9102 179.9493 -58.8907 62.1901 -53.6256 67.5344 -171.3848 -45.1529 78.5666 -163.2799 72.2668 -164.0137 -45.8602 -167.4831 -43.7635 74.39 60.216 -178.6059 -57.721 -62.0584 59.1197 -179.9954 177.0574 -61.7644 59.1204 -58.9668 -178.0629 61.6439 64.2721 -54.824 -175.1171 -175.2983 65.6057 -54.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6116 LenP2D= 20805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.45D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00316 0.00362 0.00364 0.00387 0.00436 0.00579 0.01145 0.01832 0.03407 0.03500 0.03790 0.04356 0.04530 0.04686 0.04998 0.05134 0.05354 0.05495 0.05551 0.05586 0.05609 0.05639 0.05648 0.05675 0.05692 0.05710 0.05728 0.05817 0.06941 0.07675 0.08223 0.08279 0.10022 0.10118 0.14035 0.14971 0.15414 0.15728 0.15820 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16061 0.16141 0.16188 0.16311 0.16886 0.17110 0.18863 0.19790 0.21324 0.26997 0.28023 0.28679 0.29423 0.29562 0.29900 0.30155 0.30375 0.31556 0.32272 0.32696 0.32870 0.33430 0.33730 0.33828 0.33844 0.33858 0.33874 0.33919 0.33978 0.34010 0.34206 0.34247 0.34321 0.34411 0.34441 0.34530 0.34610 0.35057 0.37322 0.38301 0.39641 RFO step: Lambda=-9.96330862D-08. 1 2 0.00086039 0.00000063 0.00000060 0.00000022 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 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 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 2.83673 2.76091 2.80660 2.76723 2.93972 2.90347 2.92495 2.91979 2.09106 2.09347 2.88870 2.10658 2.90438 2.11147 2.91998 2.92211 2.09555 2.08667 2.08544 2.08857 2.08647 2.08606 2.08916 2.08539 2.08869 2.08691 2.08583 2.08921 2.08487 2.08638 2.08833 2.09217 1.99298 1.93347 1.89231 1.80879 1.92315 1.93724 1.96517 1.93048 1.96856 1.89420 1.91293 1.88533 1.91531 1.88543 1.90519 1.85933 1.88413 1.97759 1.91803 1.91652 1.94766 1.89553 1.90544 1.89378 1.88768 1.93412 1.95031 1.92205 1.83878 1.95169 1.89601 1.90078 1.92687 1.91981 1.93230 1.88803 1.89670 1.89926 1.96963 1.91294 1.92089 1.88841 1.87875 1.89124 1.92711 1.93149 1.92368 1.89656 1.88823 1.89581 1.92575 1.92418 1.93236 1.89489 1.88940 1.89633 1.92454 1.92738 1.94891 1.89284 1.88605 1.88246 -0.89772 -2.95713 1.26019 1.01812 3.10492 -1.06755 1.01858 -3.12331 -1.06577 -1.06365 3.13169 1.03249 0.86567 -1.22267 3.00514 2.84142 0.75308 -1.30229 -1.26680 2.92804 0.87267 -1.10240 0.97993 3.07966 -3.13034 -1.04801 1.05171 0.95839 3.04072 -1.14274 -1.22221 0.88359 2.96191 0.89276 2.99855 -1.20631 3.07143 -1.10596 0.97236 -0.94434 -3.01315 1.11888 1.14912 -0.91969 -3.07085 -3.08247 1.13190 -1.01925 1.01919 3.11978 -1.06599 3.11432 -1.06827 1.02914 -1.01687 1.08372 -3.10205 -1.03104 1.14921 -3.08688 1.08912 -3.01381 -0.96671 -3.12398 -0.94373 1.10337 1.11062 -3.07965 -0.98070 -1.05306 1.03985 3.13880 3.13182 -1.05845 1.04050 -1.09598 3.09557 1.00111 1.08348 -1.00815 -3.10262 -3.10420 1.08736 -1.00711 -0.00005 -0.00002 -0.00003 -0.00006 0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00012 -0.00005 -0.00006 -0.00005 -0.00001 -0.00005 0.00000 0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00005 0.00006 0.00001 0.00000 0.00017 0.00021 0.00000 -0.00003 0.00007 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00007 0.00012 -0.00013 0.00004 -0.00009 0.00005 0.00002 0.00001 -0.00003 0.00015 0.00004 -0.00006 -0.00020 0.00016 -0.00008 0.00004 -0.00001 -0.00014 0.00003 -0.00004 0.00011 -0.00006 0.00000 0.00008 -0.00006 0.00002 0.00002 0.00000 0.00002 0.00015 -0.00008 -0.00003 -0.00006 -0.00004 0.00007 0.00002 0.00000 -0.00008 0.00002 0.00006 0.00001 0.00000 0.00005 -0.00010 -0.00002 0.00007 0.00005 -0.00001 -0.00012 0.00001 0.00000 0.00015 0.00019 0.00020 -0.00042 -0.00056 -0.00067 -0.00036 -0.00036 -0.00042 0.00053 0.00053 0.00065 0.00000 0.00006 0.00020 -0.00005 0.00001 0.00015 -0.00009 -0.00003 0.00012 0.00010 -0.00001 0.00006 0.00013 0.00002 0.00009 0.00015 0.00004 0.00011 0.00015 0.00006 0.00009 0.00020 0.00011 0.00014 0.00016 0.00007 0.00010 0.00011 0.00018 0.00020 0.00008 0.00015 0.00017 -0.00004 0.00003 0.00005 -0.00019 -0.00017 -0.00008 -0.00019 -0.00016 -0.00008 -0.00018 -0.00016 -0.00008 0.00003 0.00009 0.00014 0.00011 0.00017 0.00022 0.00013 0.00019 0.00024 -0.00020 -0.00010 -0.00012 -0.00024 -0.00014 -0.00016 -0.00038 -0.00027 -0.00029 0.00005 0.00013 0.00010 0.00012 0.00019 0.00017 0.00017 0.00024 0.00022 -0.00002 0.00000 0.00001 -0.00013 0.00006 0.00000 0.00015 -0.00008 0.00000 0.00001 0.00009 0.00001 -0.00006 0.00012 0.00000 -0.00011 0.00001 0.00003 0.00001 0.00001 0.00003 0.00006 0.00003 0.00003 0.00003 0.00002 0.00006 0.00007 0.00001 0.00001 0.00007 0.00004 -0.00009 -0.00008 0.00006 0.00008 0.00005 -0.00009 0.00004 -0.00014 0.00008 -0.00014 0.00000 0.00003 -0.00020 0.00023 0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00009 0.00011 -0.00021 0.00035 -0.00006 0.00005 -0.00024 -0.00016 -0.00006 -0.00018 0.00004 0.00021 0.00015 -0.00001 0.00009 -0.00029 0.00013 0.00002 0.00006 -0.00004 0.00000 -0.00009 -0.00002 0.00009 0.00006 -0.00009 -0.00020 0.00006 0.00002 0.00014 0.00008 -0.00001 -0.00015 0.00008 0.00000 0.00016 -0.00008 -0.00007 -0.00002 0.00007 -0.00003 0.00002 0.00003 0.00019 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0.00011 -0.00011 0.00006 -0.00016 0.00012 -0.00015 0.00003 -0.00003 -0.00007 0.00010 0.00009 -0.00008 0.00009 0.00004 -0.00001 -0.00012 0.00025 -0.00017 0.00029 -0.00026 0.00021 -0.00032 -0.00012 -0.00007 -0.00032 0.00007 0.00018 0.00026 -0.00007 0.00009 -0.00021 0.00007 0.00004 0.00008 -0.00004 0.00002 0.00006 -0.00010 0.00005 0.00000 -0.00012 -0.00012 0.00008 0.00002 0.00006 0.00010 0.00005 -0.00013 0.00008 0.00005 0.00006 -0.00010 0.00000 0.00003 0.00006 -0.00015 0.00003 0.00003 0.00034 0.00041 0.00052 -0.00035 -0.00063 -0.00096 -0.00040 -0.00035 -0.00049 0.00039 0.00062 0.00103 -0.00024 -0.00017 -0.00023 -0.00020 -0.00014 -0.00019 -0.00046 -0.00040 -0.00045 0.00103 0.00113 0.00116 0.00098 0.00109 0.00111 0.00111 0.00122 0.00124 0.00206 0.00192 0.00197 0.00225 0.00211 0.00217 0.00203 0.00189 0.00194 0.00030 0.00032 0.00045 0.00017 0.00019 0.00032 0.00023 0.00025 0.00039 -0.00108 -0.00122 -0.00112 -0.00100 -0.00114 -0.00105 -0.00108 -0.00122 -0.00112 0.00039 0.00034 0.00043 0.00043 0.00039 0.00048 0.00033 0.00029 0.00038 -0.00076 -0.00076 -0.00092 -0.00064 -0.00063 -0.00080 -0.00112 -0.00111 -0.00128 0.00072 0.00088 0.00079 0.00056 0.00073 0.00063 0.00100 0.00116 0.00107 2.83660 2.76086 2.80654 2.76704 2.93977 2.90343 2.92510 2.91975 2.09109 2.09348 2.88876 2.10657 2.90437 2.11160 2.91994 2.92198 2.09553 2.08672 2.08548 2.08857 2.08652 2.08614 2.08921 2.08545 2.08870 2.08696 2.08588 2.08929 2.08493 2.08645 2.08840 2.09221 1.99306 1.93360 1.89237 1.80883 1.92327 1.93714 1.96522 1.93032 1.96869 1.89405 1.91295 1.88530 1.91523 1.88553 1.90527 1.85925 1.88423 1.97763 1.91802 1.91640 1.94791 1.89535 1.90573 1.89351 1.88789 1.93380 1.95019 1.92198 1.83846 1.95176 1.89619 1.90104 1.92680 1.91990 1.93209 1.88810 1.89674 1.89934 1.96959 1.91296 1.92096 1.88831 1.87880 1.89125 1.92698 1.93137 1.92376 1.89657 1.88829 1.89590 1.92580 1.92405 1.93243 1.89494 1.88946 1.89623 1.92454 1.92741 1.94896 1.89269 1.88608 1.88249 -0.89738 -2.95671 1.26071 1.01777 3.10429 -1.06851 1.01818 -3.12366 -1.06625 -1.06327 3.13231 1.03353 0.86543 -1.22285 3.00491 2.84122 0.75294 -1.30249 -1.26726 2.92765 0.87222 -1.10137 0.98106 3.08081 -3.12936 -1.04693 1.05282 0.95951 3.04194 -1.14150 -1.22015 0.88551 2.96388 0.89501 3.00067 -1.20414 3.07345 -1.10408 0.97430 -0.94404 -3.01283 1.11933 1.14929 -0.91951 -3.07052 -3.08224 1.13215 -1.01886 1.01811 3.11856 -1.06712 3.11332 -1.06941 1.02810 -1.01795 1.08250 -3.10318 -1.03066 1.14955 -3.08645 1.08956 -3.01343 -0.96623 -3.12365 -0.94344 1.10375 1.10986 -3.08041 -0.98162 -1.05370 1.03922 3.13801 3.13071 -1.05956 1.03922 -1.09527 3.09646 1.00189 1.08404 -1.00743 -3.10199 -3.10320 1.08852 -1.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.003856 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287970e-07 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 6 4 8 9 5 13 14 10 15 7 16 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5011 1.461 1.4852 1.4644 1.5556 1.5364 1.5478 1.5451 1.1065 1.1078 1.5286 1.1148 1.5369 1.1173 1.5452 1.5463 1.1089 1.1042 1.1036 1.1052 1.1041 1.1039 1.1055 1.1035 1.1053 1.1043 1.1038 1.1056 1.1033 1.1041 1.1051 1.1071 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 5 1 1 1 4 4 8 3 3 3 5 5 13 2 2 2 4 4 10 1 1 1 2 2 7 6 6 6 11 11 12 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 4 8 9 8 9 9 5 13 14 13 14 14 4 10 15 10 15 15 2 7 16 7 16 16 11 12 17 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.1892 110.7794 108.4212 103.6358 110.1884 110.9959 112.5958 110.6083 112.7904 108.5298 109.6027 108.0215 109.7391 108.0271 109.1592 106.5319 107.953 113.3075 109.8953 109.8084 111.5927 108.6058 109.1735 108.5054 108.156 110.817 111.7447 110.1254 105.3544 111.8239 108.6333 108.9069 110.4013 109.997 110.7124 108.176 108.6729 108.8197 112.8513 109.6036 110.0591 108.198 107.6445 108.3603 110.415 110.6665 110.2188 108.6647 108.1876 108.6217 110.3373 110.2474 110.716 108.5693 108.2548 108.6517 110.268 110.4305 111.6642 108.4518 108.0628 107.8569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 6 6 6 5 5 5 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 16 16 16 6 6 6 12 12 12 17 17 17 6 6 6 11 11 11 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 3 3 3 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 8 9 2 7 16 4 10 15 1 7 16 5 13 14 5 13 14 5 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 10 15 2 10 15 2 10 15 24 25 26 24 25 26 24 25 26 11 12 17 11 12 17 11 12 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -51.4353 -169.4309 72.2036 58.334 177.8991 -61.166 58.3601 -178.9525 -61.0639 -60.9428 179.4328 59.1574 49.5993 -70.0539 172.1818 162.8016 43.1484 -74.6159 -72.5823 167.7645 50.0002 -63.1626 56.1459 176.4513 -179.3552 -60.0468 60.2587 54.9119 174.2204 -65.4742 -70.0272 50.626 169.7049 51.1512 171.8045 -69.1167 175.9798 -63.3669 55.7119 -54.1065 -172.6408 64.1071 65.8398 -52.6945 -175.9466 -176.6126 64.8531 -58.3989 58.3952 178.7501 -61.0769 178.4377 -61.2074 58.9656 -58.2625 62.0925 -177.7345 -59.0744 65.8448 -176.8649 62.4021 -172.6787 -55.3884 -178.991 -54.0718 63.2185 63.634 -176.4511 -56.19 -60.3358 59.5791 179.8403 179.4402 -60.6449 59.6163 -62.7952 177.3633 57.3591 62.0786 -57.7629 -177.767 -177.8575 62.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346586 0.000000 1.454825 2.853839 0.000000 2.437978 2.433272 1.541973 0.000000 2.827341 1.452555 2.538862 1.534333 0.000000 1.429808 1.435722 2.454894 2.868301 2.426887 0.000000 2.406571 2.371989 3.763086 4.203678 3.723320 1.545727 0.000000 2.319481 4.131763 1.530038 2.543372 3.876296 3.670613 4.666509 0.000000 2.439768 3.639393 1.531694 2.555876 3.160115 3.050470 4.460248 2.533122 0.000000 4.171026 2.340112 3.898642 2.551877 1.521906 3.680902 4.679837 5.037385 4.608989 0.000000 2.749761 2.977751 4.070447 4.406123 4.247670 2.533293 1.528675 4.565262 5.155584 4.984011 0.000000 3.059374 3.709296 4.435295 5.260932 4.918937 2.508542 1.530232 5.191482 4.795748 6.048635 2.532724 0.000000 2.759828 2.733908 2.169177 1.109456 2.164594 3.303665 4.354295 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13230 0.85938 0.93584 0.92545 1.02461 1.17818 1.24593 0.25176 0.33205 0.39164 1.13234 0.85934 0.94078 0.91674 0.99245 1.12208 1.32464 0.19581 0.31447 0.45229 1.17447 0.81394 0.74946 0.42745 0.71022 0.89533 0.90425 -0.03681 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0.51200 0.25383 0.51156 0.25707 0.51512 0.26607 0.51679 0.27358 -2.0122 -0.5406 -0.9543 2.2917 -71.6807 -77.3269 -74.7766 0.3049 -0.5659 0.3311 2.9141 -2.7322 -0.1819 0.3049 -0.5659 0.3311 -2.4901 1.6952 0.2357 -5.5408 4.6144 0.7169 -0.5075 3.0239 1.0684 0.4434 -1589.4966 -1027.9124 -442.9732 21.6817 6.5329 1.4940 11.7925 -8.3248 11.1449 -443.0606 -353.8055 -248.0022 1.3819 -0.2014 -0.0822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419409 0.000000 1.501133 2.934216 0.000000 2.479767 2.469680 1.555632 0.000000 2.887335 1.485187 2.582518 1.545088 0.000000 1.461013 1.464353 2.487020 2.866570 2.427602 0.000000 2.435073 2.436216 3.817067 4.272721 3.774326 1.536932 0.000000 2.387792 4.214210 1.536449 2.548226 3.912251 3.738917 4.796318 0.000000 2.500567 3.756833 1.547815 2.581866 3.226250 3.104962 4.465297 2.535846 0.000000 4.275669 2.415478 3.949402 2.567693 1.528635 3.739781 4.847141 5.079655 4.649435 0.000000 2.927088 2.961065 4.310250 4.607211 4.328261 2.551350 1.545185 4.938655 5.348079 5.148710 0.000000 2.967625 3.802063 4.358345 5.234954 4.950742 2.527585 1.546312 5.154501 4.680961 6.198105 2.560306 0.000000 2.789609 2.739882 2.176816 1.106543 2.160929 3.299928 4.469905 2.646347 3.511877 2.738403 4.422059 5.544707 0.000000 3.439547 3.430470 2.191713 1.107817 2.184204 3.856765 5.321377 2.914107 2.752184 2.860941 5.714685 6.212054 1.791763 0.000000 3.272214 2.114023 2.868544 2.191400 1.114752 2.666200 4.068416 4.336629 2.935691 2.175849 4.947721 5.041810 3.089459 2.514774 0.000000 2.110758 2.100587 2.750189 3.228149 2.648890 1.117341 2.197999 4.151106 2.764713 4.030510 3.525691 2.738749 3.943943 4.015520 2.396439 0.000000 3.360432 2.579432 4.595261 4.812069 3.967305 2.120010 1.108920 5.730984 5.112997 4.833729 2.170772 2.175324 5.060759 5.816128 4.149077 2.488015 0.000000 2.648184 4.855957 2.182384 3.511511 4.735361 4.071375 4.938154 1.104216 2.743760 6.022405 5.148412 4.959089 3.690221 3.896120 5.031536 4.386721 5.946960 0.000000 2.580822 4.220079 2.176744 2.790644 4.109751 3.907647 4.759172 1.103568 3.494112 5.096408 4.552087 5.264869 2.437143 3.322323 4.771012 4.573847 5.719066 1.788126 0.000000 3.378070 4.914381 2.187090 2.803967 4.303303 4.618107 5.801181 1.105223 2.834730 5.316591 5.968926 6.197814 2.929469 2.738392 4.661168 4.918081 6.678342 1.795069 1.796191 0.000000 2.874750 3.465456 2.223088 2.809225 2.902692 2.930238 4.322106 3.515669 1.104113 4.294830 5.417362 4.621178 3.863612 2.981876 2.272267 2.271334 4.748878 3.791243 4.367502 3.828025 0.000000 2.672600 4.378898 2.181937 3.525689 4.138077 3.393222 4.496513 2.802750 1.103898 5.622297 5.433393 4.340788 4.338466 3.802629 3.844482 2.999803 5.229208 2.556440 3.776581 3.245240 1.788557 0.000000 3.452661 4.585794 2.189011 2.907239 3.765315 4.133043 5.537716 2.748451 1.105537 5.009267 6.340639 5.777052 3.815691 2.646304 3.447011 3.805382 6.172506 3.019734 3.788962 2.596177 1.783607 1.791545 0.000000 4.861206 2.647860 4.749383 3.520284 2.175173 4.015588 4.928168 6.000042 5.309219 1.103541 5.328619 6.311526 3.751826 3.861509 2.505722 4.195590 4.662989 6.874573 6.031948 6.315076 4.769322 6.223398 5.758959 0.000000 4.956458 3.394503 4.315420 2.840891 2.179674 4.586556 5.824093 5.348266 4.841159 1.105285 6.173661 7.095916 3.094794 2.689376 2.535347 4.741784 5.850273 6.340109 5.463095 5.360052 4.499165 5.899962 4.962028 1.794480 0.000000 4.424154 2.667657 4.218714 2.816010 2.173287 4.039678 4.964634 5.115751 5.211481 1.104347 4.924586 6.399615 2.529832 3.232028 3.095343 4.587556 5.026481 6.103195 4.895839 5.385634 5.038385 6.139897 5.587453 1.788342 1.794650 0.000000 2.622650 3.411209 3.965935 4.466586 4.566155 2.835091 2.188930 4.270648 5.118197 5.492618 1.103773 2.815928 4.180853 5.549112 5.243356 3.846862 3.092390 4.389116 3.779010 5.327345 5.411361 5.122624 6.048929 5.870189 6.430509 5.205524 0.000000 3.947816 3.932925 5.376803 5.710159 5.357404 3.507930 2.189125 5.948588 6.346246 6.097101 1.105565 2.809245 5.504832 6.817490 5.930650 4.364229 2.513847 6.060248 5.528228 7.001674 6.381769 6.335526 7.367166 6.160572 7.154557 5.841575 1.793822 0.000000 3.263719 2.604672 4.419985 4.336288 3.934273 2.781657 2.193366 5.100257 5.590648 4.463886 1.103266 3.519909 4.002662 5.423201 4.709252 3.818751 2.512997 5.525517 4.616259 6.032262 5.609134 5.879853 6.505468 4.619391 5.516563 4.089398 1.788413 1.794337 0.000000 2.652463 4.167545 3.998839 5.108769 5.156728 2.797923 2.189259 4.508409 4.370728 6.495252 2.829309 1.104067 5.367475 6.052117 5.313205 3.100010 3.095197 4.143772 4.621814 5.571125 4.564736 3.883270 5.413008 6.782822 7.324645 6.639404 2.635998 3.190724 3.835269 0.000000 3.969549 4.614141 5.408993 6.232563 5.883866 3.492368 2.192105 6.117755 5.783270 7.025331 2.797822 1.105097 6.449002 7.243719 6.018626 3.754630 2.532491 5.880788 6.120937 7.188021 5.713593 5.406913 6.876874 7.051361 7.981968 7.150730 3.149118 2.592868 3.812080 1.792357 0.000000 3.363091 4.086410 4.540198 5.453909 5.064810 2.776497 2.209255 5.491586 4.496477 6.370755 3.530450 1.107128 5.959742 6.325585 4.908756 2.519716 2.522298 5.260085 5.801750 6.454075 4.262065 4.085793 5.579744 6.414212 7.192809 6.750353 3.842159 3.818195 4.376785 1.789607 1.788102 0.000000 1.0870378 0.7560147 0.5537883 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6107 LenP2D= 20693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.434991103805 -542.540824183416 -0.105833079610 -542.773049489025 -0.232225305610 -542.778927589992 -0.005878100967 -542.782571570161 -0.003643980169 -542.782616144999 -0.000044574838 -542.782620697348 -0.000004552350 -542.782669044164 -0.000048346816 -542.782669262842 -0.000000218678 -542.782669409200 -0.000000146359 -542.782669479684 -0.000000070484 -542.782669481777 -0.000000002093 -542.782669481924 -0.000000000147 -542.782669481931 -0.000000000007 -542.782669481932 -0.000000000001 -542.782669482 15 5.405223800214e+02 -2.905832584475e+03 1.002240336971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91646014e-01 -2.12680371e-01 -3.75466905e-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 8 8 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 0.019458118 -0.011040498 0.008293414 0.010061605 0.017570710 0.002017117 -0.009335800 -0.008171340 0.003502390 -0.005147014 0.000568174 0.006129336 -0.005365314 0.005040756 0.001210964 0.007192429 0.008817216 0.006689167 0.000825343 0.002604481 -0.012212125 -0.000903646 -0.002543140 0.002304707 -0.001653223 -0.004132133 -0.004592245 -0.002676909 0.004624607 -0.002519160 -0.007272204 0.000247622 0.006047534 0.003835091 -0.003445494 0.001138379 0.002017362 0.000685054 -0.001886196 -0.002665258 -0.001197518 -0.003051617 -0.004504773 0.000387885 0.000124069 0.003706843 -0.000143201 -0.006550509 -0.003420295 -0.007506153 0.001113910 0.002052732 -0.004079401 -0.003421319 0.000547142 0.004153625 0.002215110 -0.008305155 -0.001257692 0.000208521 -0.000475771 0.004832056 -0.005058920 0.003515917 -0.003401863 0.000866235 -0.006838121 -0.002005449 0.000990592 0.001199967 0.001900977 -0.004135684 -0.007793509 -0.000132947 -0.000880670 0.001256107 -0.003010832 0.003917790 0.000551104 -0.003424607 0.000168277 0.008286721 0.002268793 0.000304864 -0.001575102 0.003669099 0.001663280 -0.002233262 -0.003986901 0.001853461 0.006153689 0.001515351 0.001708938 -0.000494813 0.000592762 -0.008159610 0.019458118 0.005182809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.791250879168 -542.791265502469 -0.000014623301 -542.791265488409 0.000000014060 -542.791265563046 -0.000000074637 -542.791265567853 -0.000000004807 -542.791265568803 -0.000000000950 -542.791265568862 -0.000000000058 -542.791265568857 0.000000000004 -542.791265569 8 5.399727851368e+02 -2.883102226529e+03 9.912493655489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755027 -18.752891 -9.978567 -9.960143 -9.950236 -9.895965 -9.894410 -9.888183 -9.884948 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0.884607 0.922862 0.948000 0.963000 0.972922 0.984049 0.999424 0.999644 1.032370 1.050271 1.058170 1.077755 1.088584 1.093200 1.101748 1.114899 1.123537 1.140415 1.145763 1.153237 1.179804 1.200367 1.206072 1.252267 1.264821 1.269710 1.286057 1.315348 1.318261 1.398420 1.479065 1.788811 1.859085 22.438839 22.529761 22.556069 22.605190 22.638141 22.642782 22.646379 22.652836 22.673698 22.691509 41.573607 41.600049 29.116629 29.116674 15.960497 15.961588 15.959899 15.955924 15.958186 15.955856 15.955849 15.955391 15.957079 15.956985 2.299833 2.637988 1.444575 1.486009 1.539919 1.342537 1.409094 1.345080 1.632158 1.551318 1.440249 1.395633 1.494132 1.121266 1.137342 1.219142 1.132125 1.107586 1.104694 1.094278 1.191404 1.080478 1.218112 1.163506 1.146723 1.106929 1.147009 1.425366 1.397995 1.404414 1.302221 1.285839 1.816649 2.002448 2.162051 2.389729 1.761859 1.951290 1.149233 1.448422 1.253023 1.343914 1.236874 1.143991 1.307309 1.072299 1.128801 1.037059 1.322061 1.303677 1.414667 1.019324 1.275069 1.006855 0.904083 1.206236 1.270450 1.551602 1.256596 1.454696 1.268705 1.251647 1.406794 1.321298 1.641982 1.420346 1.392777 1.602529 1.395956 1.307450 1.444005 1.723731 1.518319 1.541398 1.393861 1.773907 1.296431 2.067665 1.334944 1.802700 1.520634 2.100255 1.922165 2.301987 2.060429 2.731296 1.752384 2.248876 2.159867 1.866408 2.255679 2.220940 2.110189 2.007559 2.109365 1.735837 1.923866 2.090482 2.260085 2.771677 2.750761 3.026883 3.066470 2.802582 3.017235 2.870123 3.092548 3.038340 2.814308 2.852199 2.970058 2.828215 2.967512 2.697673 2.659477 2.632684 2.660457 2.665715 2.736514 2.710233 2.641830 2.638849 2.694684 2.732074 2.774563 2.786311 2.947775 2.706819 2.801566 2.886265 2.735028 2.776833 3.122735 3.075854 5.437153 5.258430 57.408760 57.413553 57.412507 57.402257 57.394184 57.379510 57.395993 57.396112 57.378594 57.384050 105.841468 105.846489 5.399727851368D+02 PT1165.100S 2018-03-26T18:25:21.000+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 O O 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 -0.277141 -0.250929 0.386347 -0.458028 -0.003135 0.024531 -0.092440 -0.760389 -0.766140 -0.745605 -0.726134 -0.735580 0.220192 0.205128 0.200573 0.196429 0.212200 0.229534 0.237655 0.205193 0.220026 0.240980 0.226484 0.235297 0.206960 0.232541 0.235215 0.206256 0.234173 0.231364 0.218808 0.209633 0.00000 -9.89596 -9.89441 -9.88818 -9.88495 -9.88216 -9.87195 -9.86195 -0.95662 -0.89505 -0.74662 -0.70021 -0.68556 -0.62535 -0.62225 -0.59916 -0.58893 -0.53274 -0.50377 -0.48181 -0.44267 -0.43251 -0.41501 -0.40268 -0.39590 -0.37703 -0.37367 -0.35583 -0.35128 -0.34433 -0.33450 -0.33021 -0.32643 -0.31969 -0.31541 -0.30160 -0.29778 -0.29507 -0.28186 -0.27549 -0.26246 -0.25313 -0.20730 -0.20417 0.06307 0.06819 0.08872 0.08911 0.09538 0.11269 0.11404 0.12185 0.12992 0.13181 0.13466 0.13979 0.15076 0.15302 0.15719 0.16676 0.16963 0.17794 0.18388 0.18541 0.19034 0.19732 0.19985 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75503 -18.75289 -9.97857 -9.96014 -9.95024 -9.89596 -9.89441 -9.88818 -9.88495 -9.88216 -9.87195 -9.86195 -0.95662 -0.89505 -0.74662 -0.70021 -0.68556 -0.62535 -0.62225 -0.59916 -0.58893 -0.53274 -0.50377 -0.48181 -0.44267 -0.43251 -0.41501 -0.40268 -0.39590 -0.37703 -0.37367 -0.35583 -0.35128 -0.34433 -0.33450 -0.33021 -0.32643 -0.31969 -0.31541 -0.30160 -0.29778 -0.29507 -0.28186 -0.27549 -0.26246 -0.25313 -0.20730 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1483 -0.5332 -1.2000 2.5178 -71.0351 -77.5100 -75.1223 0.2729 -0.7526 -0.1625 3.5207 -2.9542 -0.5665 0.2729 -0.7526 -0.1625 -4.1075 -0.0787 -3.4961 -7.1069 4.5758 -2.0590 -1.4758 3.0926 -1.4654 0.1073 -1650.8804 -1073.8667 -425.1390 20.9278 2.4147 -0.0800 -7.5055 -14.2556 -7.0319 -462.7733 -364.4510 -253.0677 -5.5505 -0.8187 -1.9078 0 -542.7912656 5.696E-9 2.94E-5 2.6175819,-2.1963979,-0.4211841,0.2028773,-0.5595392,-0.1208474 C01 [X(C10H20O2)] -0.8451887 -0.2097774 -0.4721192 @ -0.000008530 0.000006164 0.000003871 0.000034263 -0.000012906 -0.000027495 0.000097083 0.000026424 0.000050746 -0.000034821 0.000023521 0.000018382 0.000031874 -0.000055852 0.000016346 -0.000125216 0.000015989 0.000063254 0.000090455 -0.000019803 -0.000003820 0.000012361 -0.000004831 0.000018085 -0.000043984 -0.000030768 -0.000044694 -0.000002274 0.000046990 0.000026533 -0.000065795 -0.000014068 -0.000006226 -0.000062187 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AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000283988 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7047.inp" -scrdir="/scratch/" chk=000283988-Freq.chk nprocshared=4 mem=3GB #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 000283988 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000033 0.009720 0.003498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.960401e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.0888083374 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419409 0.000000 1.501134 2.934216 0.000000 2.479767 2.469680 1.555632 0.000000 2.887335 1.485188 2.582518 1.545088 0.000000 1.461012 1.464353 2.487020 2.866570 2.427602 0.000000 2.435074 2.436215 3.817067 4.272721 3.774326 1.536932 0.000000 2.387792 4.214210 1.536449 2.548226 3.912251 3.738916 4.796318 0.000000 2.500567 3.756833 1.547815 2.581867 3.226251 3.104961 4.465297 2.535846 0.000000 4.275668 2.415479 3.949402 2.567693 1.528635 3.739781 4.847140 5.079654 4.649435 0.000000 2.927088 2.961065 4.310250 4.607211 4.328262 2.551350 1.545185 4.938654 5.348079 5.148710 0.000000 2.967625 3.802063 4.358345 5.234955 4.950742 2.527585 1.546312 5.154501 4.680961 6.198106 2.560306 0.000000 2.789609 2.739881 2.176816 1.106543 2.160928 3.299927 4.469905 2.646347 3.511878 2.738402 4.422058 5.544707 0.000000 3.439547 3.430470 2.191713 1.107817 2.184204 3.856764 5.321376 2.914106 2.752185 2.860941 5.714685 6.212055 1.791763 0.000000 3.272213 2.114023 2.868544 2.191400 1.114751 2.666200 4.068415 4.336628 2.935691 2.175849 4.947720 5.041811 3.089458 2.514774 0.000000 2.110758 2.100587 2.750190 3.228149 2.648891 1.117341 2.197998 4.151106 2.764714 4.030510 3.525692 2.738749 3.943943 4.015521 2.396439 0.000000 3.360432 2.579432 4.595262 4.812069 3.967306 2.120010 1.108919 5.730983 5.112997 4.833730 2.170772 2.175324 5.060759 5.816129 4.149077 2.488015 0.000000 2.648183 4.855956 2.182384 3.511511 4.735361 4.071375 4.938154 1.104217 2.743761 6.022404 5.148412 4.959089 3.690221 3.896121 5.031536 4.386721 5.946959 0.000000 2.580822 4.220079 2.176744 2.790644 4.109752 3.907648 4.759172 1.103568 3.494113 5.096408 4.552087 5.264870 2.437144 3.322323 4.771012 4.573848 5.719066 1.788125 0.000000 3.378070 4.914382 2.187091 2.803968 4.303304 4.618107 5.801182 1.105224 2.834731 5.316591 5.968927 6.197815 2.929470 2.738392 4.661168 4.918081 6.678342 1.795069 1.796192 0.000000 2.874750 3.465456 2.223088 2.809226 2.902692 2.930238 4.322106 3.515669 1.104113 4.294830 5.417363 4.621178 3.863612 2.981876 2.272267 2.271334 4.748878 3.791244 4.367502 3.828025 0.000000 2.672600 4.378898 2.181937 3.525689 4.138077 3.393221 4.496513 2.802750 1.103898 5.622297 5.433392 4.340789 4.338466 3.802629 3.844483 2.999803 5.229207 2.556441 3.776581 3.245240 1.788558 0.000000 3.452662 4.585795 2.189011 2.907240 3.765315 4.133043 5.537717 2.748451 1.105537 5.009267 6.340639 5.777053 3.815691 2.646305 3.447012 3.805383 6.172507 3.019735 3.788962 2.596177 1.783607 1.791545 0.000000 4.861205 2.647860 4.749383 3.520284 2.175174 4.015588 4.928167 6.000041 5.309220 1.103542 5.328619 6.311526 3.751825 3.861509 2.505722 4.195590 4.662989 6.874573 6.031948 6.315077 4.769322 6.223399 5.758960 0.000000 4.956458 3.394503 4.315420 2.840891 2.179674 4.586555 5.824092 5.348266 4.841159 1.105284 6.173661 7.095916 3.094794 2.689376 2.535347 4.741784 5.850273 6.340109 5.463095 5.360052 4.499165 5.899963 4.962029 1.794480 0.000000 4.424154 2.667658 4.218715 2.816010 2.173287 4.039679 4.964634 5.115750 5.211482 1.104347 4.924587 6.399616 2.529832 3.232027 3.095344 4.587556 5.026482 6.103196 4.895840 5.385635 5.038385 6.139898 5.587454 1.788342 1.794649 0.000000 2.622650 3.411208 3.965935 4.466586 4.566155 2.835091 2.188931 4.270648 5.118197 5.492619 1.103773 2.815927 4.180853 5.549112 5.243355 3.846862 3.092389 4.389115 3.779011 5.327345 5.411361 5.122623 6.048929 5.870189 6.430509 5.205524 0.000000 3.947817 3.932924 5.376804 5.710158 5.357404 3.507930 2.189125 5.948587 6.346246 6.097102 1.105565 2.809244 5.504832 6.817490 5.930649 4.364229 2.513846 6.060247 5.528228 7.001674 6.381769 6.335525 7.367167 6.160572 7.154557 5.841575 1.793823 0.000000 3.263719 2.604671 4.419986 4.336288 3.934274 2.781657 2.193366 5.100257 5.590648 4.463887 1.103266 3.519910 4.002662 5.423201 4.709252 3.818752 2.512997 5.525517 4.616260 6.032263 5.609135 5.879853 6.505469 4.619391 5.516563 4.089399 1.788413 1.794337 0.000000 2.652464 4.167544 3.998840 5.108770 5.156729 2.797923 2.189259 4.508409 4.370729 6.495253 2.829309 1.104067 5.367476 6.052117 5.313205 3.100010 3.095196 4.143772 4.621815 5.571126 4.564737 3.883270 5.413009 6.782822 7.324645 6.639405 2.635998 3.190724 3.835270 0.000000 3.969550 4.614140 5.408993 6.232563 5.883866 3.492368 2.192105 6.117755 5.783271 7.025331 2.797822 1.105097 6.449002 7.243719 6.018626 3.754630 2.532490 5.880788 6.120937 7.188021 5.713593 5.406913 6.876874 7.051360 7.981968 7.150730 3.149118 2.592868 3.812080 1.792357 0.000000 3.363091 4.086410 4.540197 5.453908 5.064809 2.776497 2.209255 5.491585 4.496476 6.370755 3.530450 1.107128 5.959741 6.325585 4.908756 2.519716 2.522298 5.260085 5.801750 6.454075 4.262065 4.085792 5.579744 6.414212 7.192809 6.750353 3.842158 3.818195 4.376785 1.789606 1.788102 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:11,12,10,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s6;s3;s3;s5;s7;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0870379 0.7560147 0.5537883 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= 6328 NPrTT= 31188 LenC2= 6107 LenP2D= 20693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.459364215581 -542.558325596542 -0.098961380962 -542.779369763997 -0.221044167455 -542.786747110277 -0.007377346279 -542.791175663886 -0.004428553610 -542.791230893617 -0.000055229731 -542.791239403192 -0.000008509575 -542.791241053300 -0.000001650108 -542.791272232193 -0.000031178893 -542.791272515685 -0.000000283491 -542.791272481288 0.000000034397 -542.791272536132 -0.000000054844 -542.791272537323 -0.000000001191 -542.791272537412 -0.000000000089 -542.791272537430 -0.000000000018 -542.791272537417 0.000000000014 -542.791272537 16 5.399727443692e+02 -2.883102144261e+03 9.912493190165e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049463. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.00D+02 1.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.48D+01 5.05D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.48D-02 1.37D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.47D-06 1.31D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 8.85D-11 9.76D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 4.15D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.970 -0.572 115.920 -0.634 0.716 100.875 184.409 1.755 175.686 1.433 -1.277 164.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.300S 2018-03-26T18:31:29.000+02:00 -18.75503 -18.75290 -9.97857 -9.96014 -9.95024 -9.89596 -9.89441 -9.88818 -9.88495 -9.88216 -9.87195 -9.86195 -0.95663 -0.89505 -0.74662 -0.70021 -0.68556 -0.62535 -0.62225 -0.59916 -0.58893 -0.53274 -0.50377 -0.48181 -0.44267 -0.43251 -0.41501 -0.40268 -0.39590 -0.37703 -0.37367 -0.35583 -0.35128 -0.34433 -0.33450 -0.33021 -0.32643 -0.31969 -0.31541 -0.30160 -0.29778 -0.29507 -0.28186 -0.27549 -0.26246 -0.25313 -0.20730 -0.20417 0.06307 0.06819 0.08872 0.08911 0.09537 0.11269 0.11404 0.12185 0.12992 0.13181 0.13466 0.13979 0.15076 0.15302 0.15719 0.16675 0.16963 0.17794 0.18388 0.18541 0.19034 0.19732 0.19985 0.20551 0.21201 0.21444 0.21931 0.22278 0.23339 0.23517 0.24159 0.25558 0.26688 0.27212 0.29081 0.30157 0.30455 0.31037 0.31912 0.33016 0.33402 0.34156 0.35483 0.36563 0.37103 0.37517 0.39414 0.40366 0.40640 0.42263 0.43530 0.44547 0.46246 0.48255 0.48546 0.50680 0.51482 0.54301 0.57082 0.59183 0.62410 0.71159 0.75029 0.80741 0.86649 0.86969 0.88182 0.88460 0.92286 0.94800 0.96300 0.97292 0.98405 0.99942 0.99964 1.03237 1.05027 1.05817 1.07775 1.08859 1.09320 1.10175 1.11490 1.12354 1.14042 1.14576 1.15324 1.17981 1.20037 1.20607 1.25227 1.26482 1.26971 1.28606 1.31535 1.31826 1.39842 1.47907 1.78881 1.85908 22.43884 22.52976 22.55607 22.60519 22.63814 22.64278 22.64638 22.65284 22.67370 22.69151 41.57360 41.60004 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 O O 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 -0.291990 -0.264072 0.363649 -0.437377 0.004967 0.056693 -0.117256 -0.737691 -0.735973 -0.727548 -0.713368 -0.711480 0.220190 0.195775 0.192840 0.182154 0.208434 0.226774 0.234414 0.200285 0.214428 0.237541 0.215934 0.234282 0.204503 0.226567 0.227337 0.201601 0.237550 0.236725 0.213038 0.201076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.291990 -0.264072 0.363649 -0.021412 0.197807 0.238846 0.091177 -0.076219 -0.068070 -0.062196 -0.046880 -0.060640 0.00000 -8.45077084e-01 -2.32444726e-01 -4.61581290e-01 1.24969924e+02 -5.71967770e-01 1.15920419e+02 -6.34067985e-01 7.15661087e-01 1.00875315e+02 -12.9081 -5.5764 -0.0009 -0.0008 -0.0007 10.7261 58.8279 95.6968 134.0704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.7686 95.6879 134.0696 141.7431 150.6675 166.3035 183.4725 195.6086 213.9887 218.8388 242.9745 268.8238 296.5282 317.9777 322.7745 389.7650 421.1556 426.6243 454.5949 473.0570 505.2312 561.9142 649.2643 760.8494 807.1781 838.7921 844.3429 885.2561 894.1008 917.7013 923.3968 925.2860 942.1732 959.5237 972.7807 990.0917 1026.5951 1040.8857 1090.9536 1115.9904 1133.8185 1150.0098 1162.3126 1197.0582 1213.3306 1227.9244 1260.1429 1287.6854 1292.7001 1311.0318 1326.1361 1351.4063 1355.7305 1364.7148 1372.4839 1375.3199 1388.3652 1389.3991 1394.6807 1430.7995 1453.6711 1458.7098 1460.9847 1464.7059 1472.7595 1473.6937 1476.5530 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