Gaussian 09 GINC-KIMIK2027 CBGUSER 000291240 EM64L-G09RevD.01 11-Apr-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 220.1812999999999 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,18,11,12,13,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s2;s3;s4;s5;s6;s7;s11;s12;s13s15;s14s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13989.inp" -scrdir="/scratch/" chk=000291240.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 000291240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 32 4 5 8 9 6 7 10 6 11 7 12 13 14 19 20 21 22 23 24 25 26 27 15 28 16 29 17 30 18 31 17 33 18 34 35 36 1.4478 0.9726 1.5305 1.5305 1.5429 1.5415 1.5187 1.5187 1.5343 1.4055 1.4039 1.4055 1.4039 1.4008 1.4008 1.0948 1.0948 1.1019 1.0962 1.0962 1.0972 1.095 1.1056 1.095 1.3964 1.0904 1.3964 1.0904 1.3957 1.091 1.3957 1.091 1.398 1.0884 1.398 1.0884 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 5 5 8 1 1 1 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 15 5 5 16 6 6 17 7 7 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 5 8 9 8 9 9 6 7 10 7 10 10 6 11 11 7 12 12 4 13 13 5 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 33 33 18 34 34 15 35 35 16 36 36 111.6802 111.3914 108.1137 109.7028 108.1134 109.7021 109.7793 107.1154 107.0836 110.0831 111.5144 110.4628 110.4667 120.965 120.5676 118.4551 120.9647 120.5688 118.4541 119.9384 119.5054 120.5382 119.9397 119.5022 120.54 111.3351 111.3356 110.9983 107.8906 107.5498 107.5503 111.7565 111.7559 110.8424 106.8774 107.6936 107.6931 111.7762 110.3116 111.7838 106.992 108.7569 106.9907 120.9484 119.9069 119.1441 120.9482 119.9069 119.1443 120.3236 119.2615 120.4075 120.3225 119.2565 120.4137 120.1212 119.859 120.0189 120.1221 119.8586 120.0185 119.5451 120.1727 120.2822 119.5449 120.1725 120.2826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 32 32 32 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 7 7 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 3 3 4 4 3 3 5 5 4 4 28 28 5 5 29 29 6 6 30 30 7 7 31 31 11 11 33 33 12 12 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 7 10 6 11 6 11 6 11 7 12 7 12 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 5 14 5 14 5 14 25 26 27 25 26 27 25 26 27 3 13 3 13 15 28 15 28 3 14 3 14 16 29 16 29 17 30 17 30 18 31 18 31 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 -119.8714 120.3876 0.2653 26.8161 -154.4774 -91.8334 86.8731 148.4754 -32.8181 -26.8178 154.4769 91.8319 -86.8734 -148.4775 32.8172 -179.8607 -59.421 60.3596 59.4244 179.8641 -60.3553 -60.2177 60.2221 -179.9973 58.8059 178.5306 -61.3323 -178.5278 -58.8032 61.334 -59.8613 59.8633 -179.9995 -150.4274 31.1077 -33.5689 147.9662 89.6786 -88.7863 150.4454 -31.0911 33.5676 -147.9689 -89.6777 88.7858 61.0514 179.9609 -61.1262 179.1429 -61.9476 56.9653 -57.0034 61.9062 -179.181 3.3995 -178.1517 -175.3337 3.1151 179.0784 -0.6444 -2.1831 178.094 -3.3966 178.1561 175.3355 -3.1118 -179.0808 0.6422 2.182 -178.095 176.5455 -4.4361 -1.91 177.1084 -176.5473 4.4329 1.9068 -177.1131 0.0253 -179.6418 179.7502 0.0831 -0.0263 179.6414 -179.7514 -0.0837 -0.2999 179.7208 -179.307 0.7137 0.3009 -179.7202 179.3094 -0.7118 1.2363 -178.7845 -179.0971 0.8821 -1.2352 178.786 179.0976 -0.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 10440 NPrTT= 53082 LenC2= 9817 LenP2D= 32964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00230 0.00230 0.00312 0.00749 0.01060 0.01133 0.01358 0.01554 0.01565 0.01968 0.02064 0.02080 0.02092 0.02098 0.02110 0.02121 0.02123 0.02125 0.02126 0.02127 0.02133 0.02145 0.04334 0.05394 0.05396 0.05425 0.05442 0.05538 0.05584 0.05602 0.06479 0.06926 0.07615 0.08685 0.13086 0.14613 0.14662 0.15747 0.15905 0.15994 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16038 0.16063 0.16193 0.16666 0.17862 0.19304 0.21974 0.21999 0.22590 0.22705 0.24192 0.24422 0.24554 0.27214 0.27915 0.28676 0.28922 0.29091 0.29907 0.30898 0.33178 0.33847 0.34017 0.34109 0.34189 0.34237 0.34257 0.34265 0.34294 0.34660 0.34700 0.34764 0.34769 0.34997 0.35025 0.35094 0.35134 0.38144 0.38858 0.41507 0.41555 0.42027 0.44360 0.44930 0.45478 0.45787 0.45847 0.46073 0.46194 0.51053 0.52586 RFO step: Lambda=-1.64647284D-07. 1 2 3 0.00187950 0.00000171 0.00000000 0.00000162 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81340 1.86937 2.92148 2.92150 2.96192 2.95104 2.89171 2.89159 2.94441 2.68428 2.68769 2.68427 2.68770 2.67852 2.67852 2.08846 2.08847 2.08720 2.08376 2.08375 2.08591 2.09121 2.08437 2.09131 2.66195 2.06873 2.66196 2.06873 2.65938 2.06793 2.65938 2.06788 2.67172 2.07081 2.67173 2.07081 2.07036 2.07036 1.90134 1.95384 1.89853 1.90948 1.89855 1.90951 1.89293 1.89855 1.89732 1.88840 1.95989 1.90915 1.90915 2.13826 2.08853 2.05611 2.13832 2.08852 2.05606 2.12186 2.06353 2.09612 2.12182 2.06346 2.09622 1.92686 1.92688 1.94338 1.89408 1.88557 1.88558 1.94182 1.94182 1.93344 1.86013 1.89205 1.89203 1.92413 1.93779 1.92427 1.88028 1.91629 1.88006 2.12864 2.09021 2.06433 2.12863 2.09022 2.06432 2.11718 2.06642 2.09924 2.11711 2.06609 2.09965 2.08858 2.09279 2.10174 2.08860 2.09277 2.10175 2.07865 2.10070 2.10383 2.07867 2.10069 2.10382 -2.06320 2.08092 0.00921 0.28466 -2.88330 -1.81388 1.30135 2.40436 -0.76360 -0.28459 2.88341 1.81393 -1.30125 -2.40427 0.76373 -3.12254 -1.02820 1.06623 1.02823 3.12257 -1.06619 -1.04718 1.04716 3.14159 1.03284 3.10412 -1.07312 -3.10409 -1.03281 1.07313 -1.03561 1.03568 -3.14157 -2.55053 0.65327 -0.44969 2.75410 1.67333 -1.40605 2.55131 -0.65271 0.44976 -2.75426 -1.67327 1.40590 1.05838 3.14076 -1.06024 3.12404 -1.07676 1.00543 -1.00581 1.07658 -3.12442 0.08674 -3.11820 -3.02895 0.04930 3.13887 0.00252 -0.02786 3.11898 -0.08690 3.11827 3.02875 -0.04926 -3.13888 -0.00251 0.02789 -3.11893 3.04622 -0.12359 -0.03412 3.07925 -3.04608 0.12372 0.03403 -3.07935 -0.01009 -3.13916 3.12634 -0.00274 0.01004 3.13915 -3.12640 0.00271 -0.00466 3.13636 -3.11751 0.02351 0.00473 -3.13633 3.11758 -0.02349 0.02648 -3.11454 -3.12770 0.01447 -0.02648 3.11458 3.12766 -0.01446 -0.00017 -0.00001 -0.00002 -0.00002 -0.00011 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00062 0.00006 0.00002 0.00003 -0.00069 0.00021 0.00010 0.00010 -0.00033 -0.00026 -0.00016 -0.00026 -0.00016 -0.00014 -0.00014 0.00004 0.00004 0.00006 0.00008 0.00008 -0.00008 0.00008 -0.00010 0.00008 -0.00003 0.00006 -0.00003 0.00005 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00014 -0.00003 0.00054 -0.00060 0.00054 -0.00057 0.00013 0.00021 0.00015 0.00015 -0.00019 -0.00016 -0.00015 0.00019 -0.00021 0.00003 0.00019 -0.00020 0.00002 -0.00019 0.00013 0.00004 -0.00020 0.00012 0.00004 0.00014 0.00014 0.00027 -0.00029 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0.00008 -0.00016 0.00004 0.00012 -0.00008 0.00015 -0.00005 -0.00009 -0.00012 -0.00031 -0.00034 0.00010 0.00012 0.00032 0.00035 0.00028 0.00031 0.00007 0.00011 -0.00028 -0.00030 -0.00008 -0.00011 -0.00019 -0.00008 0.00007 0.00002 -0.00005 0.00021 0.00001 -0.00003 0.00025 0.00020 0.00008 0.00018 0.00006 0.00003 0.00003 0.00001 0.00001 0.00003 -0.00006 -0.00005 0.00004 -0.00004 0.00010 -0.00003 0.00005 -0.00001 0.00006 0.00000 0.00004 -0.00005 0.00005 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00009 0.00002 0.00003 0.00006 0.00001 -0.00007 -0.00006 0.00015 -0.00001 0.00012 -0.00003 -0.00010 -0.00011 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00003 -0.00015 0.00010 0.00004 -0.00016 0.00010 0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00006 0.00003 -0.00008 -0.00009 0.00005 0.00004 -0.00007 0.00007 -0.00006 0.00006 -0.00004 0.00004 -0.00004 0.00012 -0.00008 -0.00005 0.00011 -0.00006 -0.00005 -0.00005 0.00009 -0.00006 -0.00008 0.00014 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00080 0.00076 0.00083 -0.00036 -0.00013 -0.00040 -0.00018 -0.00038 -0.00016 0.00036 -0.00002 0.00042 0.00004 0.00032 -0.00006 -0.00003 -0.00004 -0.00003 -0.00008 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00029 0.00022 0.00024 0.00031 0.00025 0.00026 0.00025 0.00019 0.00021 -0.00102 -0.00081 -0.00096 -0.00075 -0.00119 -0.00098 0.00112 0.00096 0.00096 0.00080 0.00119 0.00103 -0.00019 -0.00011 -0.00006 0.00001 0.00009 0.00014 -0.00017 -0.00010 -0.00004 0.00069 0.00048 0.00047 0.00026 -0.00044 -0.00039 -0.00023 -0.00017 -0.00071 -0.00054 -0.00034 -0.00017 0.00051 0.00043 0.00015 0.00007 -0.00031 -0.00040 -0.00010 -0.00019 0.00023 0.00033 0.00006 0.00016 0.00003 -0.00018 -0.00002 -0.00023 -0.00001 0.00018 0.00007 0.00026 -0.00011 0.00014 -0.00001 0.00023 0.00009 -0.00012 -0.00002 -0.00023 0.00014 -0.00010 0.00035 0.00010 -0.00011 0.00010 -0.00031 -0.00010 -0.00082 -0.00002 0.00009 0.00006 -0.00075 0.00042 0.00011 0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00009 -0.00011 -0.00011 0.00005 0.00005 0.00009 0.00002 0.00003 -0.00004 0.00004 0.00000 0.00005 0.00002 0.00005 0.00003 0.00006 0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00057 -0.00053 0.00055 -0.00064 0.00007 0.00036 0.00014 0.00027 -0.00023 -0.00025 -0.00026 0.00018 -0.00014 -0.00002 0.00021 -0.00018 -0.00001 -0.00034 0.00023 0.00007 -0.00035 0.00023 0.00009 0.00013 0.00013 0.00032 -0.00029 -0.00016 -0.00016 -0.00010 -0.00013 -0.00005 0.00024 0.00004 0.00003 -0.00009 0.00022 -0.00008 0.00004 -0.00008 0.00000 0.00000 -0.00009 0.00009 -0.00001 -0.00010 0.00011 -0.00008 -0.00015 0.00023 -0.00009 -0.00019 0.00029 -0.00003 -0.00004 0.00008 -0.00003 -0.00005 0.00008 0.00003 -0.00009 0.00007 0.00003 -0.00010 0.00007 0.00133 0.00130 0.00138 -0.00193 -0.00100 -0.00300 -0.00207 -0.00311 -0.00218 0.00194 0.00089 0.00301 0.00196 0.00306 0.00200 0.00039 0.00020 0.00029 -0.00030 -0.00049 -0.00039 0.00011 -0.00008 0.00002 0.00054 0.00068 0.00059 -0.00023 -0.00008 -0.00017 0.00012 0.00026 0.00017 -0.00271 -0.00195 -0.00245 -0.00168 -0.00310 -0.00234 0.00285 0.00211 0.00246 0.00171 0.00311 0.00236 -0.00027 -0.00014 -0.00006 0.00018 0.00030 0.00039 -0.00044 -0.00032 -0.00023 0.00235 0.00158 0.00144 0.00067 -0.00133 -0.00125 -0.00045 -0.00036 -0.00237 -0.00162 -0.00134 -0.00059 0.00139 0.00128 0.00038 0.00027 -0.00113 -0.00100 -0.00036 -0.00023 0.00107 0.00095 0.00032 0.00020 -0.00010 -0.00010 -0.00018 -0.00019 0.00011 0.00011 0.00022 0.00021 -0.00019 0.00002 -0.00032 -0.00011 0.00018 0.00000 0.00030 0.00011 0.00042 0.00021 0.00042 0.00021 -0.00039 -0.00020 -0.00039 -0.00020 2.81258 1.86935 2.92157 2.92156 2.96118 2.95146 2.89182 2.89166 2.94434 2.68421 2.68761 2.68420 2.68760 2.67841 2.67841 2.08851 2.08852 2.08729 2.08379 2.08379 2.08587 2.09124 2.08437 2.09136 2.66197 2.06878 2.66198 2.06879 2.65943 2.06792 2.65943 2.06787 2.67170 2.07078 2.67171 2.07079 2.07036 2.07036 1.90139 1.95384 1.89910 1.90894 1.89910 1.90887 1.89300 1.89891 1.89746 1.88867 1.95966 1.90890 1.90889 2.13845 2.08838 2.05609 2.13853 2.08834 2.05605 2.12151 2.06376 2.09620 2.12147 2.06368 2.09630 1.92700 1.92701 1.94370 1.89379 1.88541 1.88542 1.94172 1.94168 1.93339 1.86037 1.89208 1.89206 1.92404 1.93801 1.92419 1.88032 1.91621 1.88006 2.12864 2.09012 2.06442 2.12862 2.09012 2.06444 2.11710 2.06627 2.09947 2.11701 2.06589 2.09994 2.08855 2.09275 2.10182 2.08857 2.09272 2.10183 2.07868 2.10061 2.10390 2.07871 2.10059 2.10389 -2.06187 2.08222 0.01059 0.28273 -2.88430 -1.81687 1.29928 2.40125 -0.76578 -0.28265 2.88429 1.81694 -1.29929 -2.40122 0.76573 -3.12216 -1.02801 1.06652 1.02793 3.12208 -1.06658 -1.04707 1.04708 -3.14158 1.03337 3.10480 -1.07253 -3.10432 -1.03289 1.07297 -1.03549 1.03594 -3.14139 -2.55324 0.65131 -0.45214 2.75242 1.67023 -1.40840 2.55416 -0.65060 0.45222 -2.75254 -1.67016 1.40826 1.05811 3.14061 -1.06029 3.12422 -1.07646 1.00581 -1.00625 1.07626 -3.12465 0.08909 -3.11662 -3.02751 0.04997 3.13753 0.00127 -0.02831 3.11862 -0.08927 3.11665 3.02741 -0.04985 -3.13749 -0.00124 0.02827 -3.11866 3.04509 -0.12459 -0.03448 3.07902 -3.04501 0.12466 0.03435 -3.07916 -0.01018 -3.13926 3.12615 -0.00293 0.01015 3.13925 -3.12618 0.00292 -0.00485 3.13638 -3.11783 0.02340 0.00491 -3.13634 3.11787 -0.02337 0.02690 -3.11433 -3.12728 0.01468 -0.02687 3.11437 3.12727 -0.01466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000018 0.008044 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.738889e-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 R33 R34 R35 R36 R37 R38 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 32 4 5 8 9 6 7 10 6 11 7 12 13 14 19 20 21 22 23 24 25 26 27 15 28 16 29 17 30 18 31 17 33 18 34 35 36 1.4888 0.9892 1.546 1.546 1.5674 1.5616 1.5302 1.5302 1.5581 1.4205 1.4223 1.4205 1.4223 1.4174 1.4174 1.1052 1.1052 1.1045 1.1027 1.1027 1.1038 1.1066 1.103 1.1067 1.4086 1.0947 1.4086 1.0947 1.4073 1.0943 1.4073 1.0943 1.4138 1.0958 1.4138 1.0958 1.0956 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 4 4 5 5 8 1 1 1 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 15 5 5 16 6 6 17 7 7 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 5 8 9 8 9 9 6 7 10 7 10 10 6 11 11 7 12 12 4 13 13 5 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 33 33 18 34 34 15 35 35 16 36 36 108.9387 111.9469 108.7778 109.405 108.7789 109.4069 108.4566 108.7791 108.7085 108.1973 112.2935 109.3864 109.3864 122.5135 119.6637 117.8064 122.5166 119.6633 117.8036 121.5734 118.2314 120.099 121.5713 118.2275 120.1043 110.4012 110.4019 111.3477 108.5226 108.0352 108.0356 111.2581 111.2579 110.7777 106.5779 108.4062 108.4055 110.2444 111.0275 110.2525 107.7324 109.7954 107.7194 121.962 119.7601 118.2772 121.9616 119.7607 118.277 121.3056 118.397 120.2776 121.3013 118.378 120.3009 119.667 119.908 120.4211 119.668 119.9068 120.4213 119.0981 120.3614 120.5405 119.0993 120.3606 120.5401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 32 32 32 5 5 8 8 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 7 7 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 3 3 4 4 3 3 5 5 4 4 28 28 5 5 29 29 6 6 30 30 7 7 31 31 11 11 33 33 12 12 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 7 10 6 11 6 11 6 11 7 12 7 12 7 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 13 4 13 4 13 5 14 5 14 5 14 25 26 27 25 26 27 25 26 27 3 13 3 13 15 28 15 28 3 14 3 14 16 29 16 29 17 30 17 30 18 31 18 31 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 -118.2124 119.2278 0.5275 16.3098 -165.2008 -103.9274 74.562 137.7596 -43.751 -16.306 165.2071 103.9306 -74.5563 -137.7547 43.7584 -178.9085 -58.9117 61.0904 58.9131 178.9099 -61.0881 -59.9992 59.9977 -180.0003 59.1772 177.853 -61.4855 -177.8513 -59.1755 61.4861 -59.3358 59.34 -179.9985 -146.1345 37.4295 -25.7656 157.7984 95.875 -80.561 146.1792 -37.3975 25.7695 -157.8073 -95.8711 80.5521 60.6406 179.9522 -60.7471 178.9943 -61.6941 57.6066 -57.6284 61.6832 -179.0161 4.9701 -178.6594 -173.546 2.8245 179.8438 0.1443 -1.5963 178.7042 -4.9789 178.664 173.5347 -2.8224 -179.8446 -0.1441 1.5978 -178.7017 174.5356 -7.0813 -1.9548 176.4282 -174.5275 7.0885 1.95 -176.4339 -0.578 -179.8606 179.1258 -0.1568 0.5754 179.8599 -179.1294 0.1551 -0.267 179.7001 -178.6199 1.3471 0.2708 -179.6987 178.624 -1.3456 1.5172 -178.4498 -179.204 0.829 -1.5173 178.4522 179.2019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.778617 4.732747 4.203746 2.929398 5.745199 4.913180 5.533549 4.151680 6.201741 5.018851 0.000000 6.036558 2.210386 4.599349 2.766507 3.500178 3.930189 4.472905 1.105170 2.778616 4.732794 2.929438 4.203738 4.913088 5.745283 4.151695 5.533549 5.018821 6.201771 1.794107 0.000000 4.997071 2.221935 3.510433 2.798466 2.798475 3.395947 3.396043 1.104500 3.517199 3.267370 3.615751 3.615677 4.535623 4.535683 4.694851 4.694788 5.093065 5.093053 1.788058 1.788064 0.000000 6.207457 2.214325 5.066150 2.787944 3.507604 4.171374 4.679093 2.783531 1.102679 5.908395 2.658236 4.003018 5.094692 5.890376 3.964943 5.376802 5.027417 6.193163 3.123986 2.566598 3.807521 0.000000 6.207134 2.214319 5.066119 3.507568 2.787967 4.679051 4.171380 2.783559 1.102675 5.908359 4.002939 2.658317 5.890271 5.094779 5.376721 3.965019 6.193082 5.027484 2.566633 3.124022 3.807543 1.767945 0.000000 5.310841 2.209082 4.447050 2.799964 2.800011 3.820572 3.820583 3.513387 1.103816 5.639129 3.204209 3.204368 4.827491 4.827611 4.374560 4.374717 5.068850 5.068979 3.797762 3.797752 4.387288 1.789678 1.789667 0.000000 2.725267 4.538598 2.201272 4.390553 3.825756 3.486541 2.748458 4.718374 6.036722 1.106620 5.625421 4.740239 4.211935 2.964562 6.098000 4.865815 5.500105 4.105332 5.241422 5.542682 3.924878 6.720194 6.477620 6.311741 0.000000 3.438495 3.415307 2.208543 3.268449 3.268243 2.791916 2.791789 3.231830 4.976498 1.103001 4.356401 4.356027 3.676954 3.676637 4.963700 4.963236 4.689063 4.688626 3.910568 3.910681 2.320013 5.464305 5.464234 5.484575 1.784584 0.000000 2.726285 4.538459 2.201416 3.825720 4.390434 2.748467 3.486600 4.718101 6.036608 1.106673 4.740274 5.625236 2.964784 4.211956 4.865945 6.097838 4.105536 5.500040 5.542394 5.241143 3.924551 6.477491 6.720049 6.311697 1.810753 1.784479 0.000000 5.823529 2.758914 4.749844 2.183336 4.242234 3.431780 4.989830 3.172144 2.677083 5.435894 1.094726 5.230235 3.890130 6.376092 2.154944 6.569330 3.421758 7.064183 4.014031 2.617290 3.813800 2.001148 3.623782 3.086263 6.444553 5.051793 5.672961 0.000000 5.822575 2.758922 4.749750 4.242254 2.183342 4.989800 3.431755 3.172069 2.677238 5.435682 5.230254 1.094725 6.376047 3.890179 6.569353 2.154944 7.064187 3.421771 2.617172 4.013994 3.813670 3.623903 2.001303 3.086505 5.672945 5.051418 6.444315 5.162678 0.000000 2.443612 4.762308 2.693145 3.438285 4.922728 2.163759 4.122099 5.585401 5.824083 3.262580 3.889352 6.298137 1.094299 5.014009 3.428965 6.920161 2.175049 6.368927 6.573151 5.875086 5.271769 6.121982 6.785384 5.693855 4.065462 3.959864 2.785509 4.983907 7.060059 0.000000 2.441094 4.762141 2.692682 4.922482 3.438171 4.121749 2.163530 5.585248 5.823991 3.262048 6.297865 3.889375 5.013641 1.094274 6.919852 3.429110 6.368575 2.175276 5.875005 6.572971 5.271577 6.785265 6.121933 5.693793 2.784891 3.959273 4.065203 7.059801 4.983930 4.843061 0.000000 0.989230 5.080881 2.037412 4.428374 4.432436 3.091509 3.097311 5.861275 6.344065 2.360130 5.514401 5.520858 3.254788 3.265458 5.614408 5.623744 4.640430 4.651647 6.569302 6.567370 5.360398 7.018338 7.020105 6.231238 2.389122 3.450494 2.384117 6.522561 6.528126 2.645008 2.657527 0.000000 6.112398 4.740478 5.452176 3.461714 5.995624 3.927133 6.260198 5.230611 4.940191 6.058870 2.173576 7.218387 3.430379 7.615536 1.095823 8.423897 2.183729 8.599625 6.234269 4.699826 5.502866 4.390270 5.983937 5.014406 7.151656 5.949033 5.849113 2.473685 7.375554 4.343744 8.009809 6.662081 0.000000 6.110738 4.740475 5.452035 5.995633 3.461709 6.260157 3.927071 5.230567 4.940290 6.058578 7.218382 2.173569 7.615491 3.430396 8.423896 1.095826 8.599613 2.183738 4.699772 6.234244 5.502768 5.984020 4.390350 5.014587 5.848974 5.948527 7.151465 7.375523 2.473667 8.010124 4.343950 6.671954 9.351638 0.000000 4.830177 5.502226 4.705843 3.956839 6.270596 3.453504 5.949504 6.190478 6.169980 5.234127 3.437227 7.655172 2.177013 7.098512 2.184809 8.582579 1.095589 8.337772 7.273131 6.027502 6.106761 6.025952 7.255204 6.065521 6.228685 5.541500 4.698514 4.328515 8.149289 2.512886 7.143954 5.151219 2.525445 9.629929 0.000000 4.828126 5.502256 4.705722 6.270640 3.956860 5.949499 3.453462 6.190495 6.170071 5.233859 7.655196 3.437240 7.098514 2.177004 8.582607 2.184809 8.337791 1.095590 6.027521 7.273155 6.106740 7.255290 6.026018 6.065665 4.698263 5.541037 6.228648 8.149288 4.328519 7.144338 2.513243 5.163855 9.629951 2.525448 9.234518 0.000000 0.6847454 0.3930632 0.2857256 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= 211 211 211 211 211 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 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= 10440 NPrTT= 53082 LenC2= 9793 LenP2D= 32724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.95D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.494555117793 -732.613088165002 -0.118533047209 -732.822453071757 -0.209364906755 -732.827057365822 -0.004604294065 -732.833180343074 -0.006122977252 -732.833411288324 -0.000230945250 -732.833445565301 -0.000034276977 -732.833448171514 -0.000002606213 -732.833320927082 0.000127244431 -732.833321238330 -0.000000311248 -732.833321176918 0.000000061413 -732.833321329689 -0.000000152771 -732.833321337504 -0.000000007815 -732.833321337805 -0.000000000301 -732.833321337837 -0.000000000032 -732.833321337831 0.000000000006 -732.833321338 16 7.298318927033e+02 -4.363848105248e+03 1.571304746572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42884943e-03 4.27030022e-02 -8.68813978e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000084603 -0.013165004 0.015542614 -0.000000256 0.001961249 0.003255991 0.000024348 0.001471465 0.004532039 -0.005300213 0.002677254 0.000225342 0.005308332 0.002668497 0.000225499 -0.005482357 0.000661690 -0.002478329 0.005476631 0.000638146 -0.002469366 -0.000000844 0.001555946 -0.009166197 0.000000834 0.004199467 0.000911717 -0.000034878 0.005582070 -0.010393275 0.001462423 0.007335919 0.000113308 -0.001463716 0.007335281 0.000112621 0.000756400 -0.008356224 -0.001445516 -0.000768457 -0.008387928 -0.001441489 0.008838393 0.005838823 0.001277170 -0.008840444 0.005840427 0.001279050 0.006944288 -0.005424411 0.001953583 -0.006940756 -0.005415006 0.001951833 -0.006304848 0.003603163 -0.000881019 0.006306621 0.003602781 -0.000881882 0.000001352 0.005474204 -0.000662984 0.001796114 0.003294862 -0.002228340 -0.001794218 0.003293971 -0.002228252 0.000000272 -0.001318969 0.004671441 -0.007048855 -0.003850297 -0.000071358 0.000004746 -0.007424481 0.000403987 0.007068839 -0.003856681 -0.000076949 0.001610707 0.001472291 0.000867127 -0.001611153 0.001473493 0.000866529 -0.000859550 -0.001407860 0.000469924 0.000870222 -0.001379902 0.000463599 0.000065336 -0.009631190 -0.009852442 0.004370988 0.002668306 0.001191098 -0.004370713 0.002669902 0.001190891 0.004623157 -0.002850765 0.001386220 -0.004624141 -0.002850487 0.001385816 0.015542614 0.004509720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.843618163079 -732.843769461523 -0.000151298444 -732.843767901059 0.000001560465 -732.843770300738 -0.000002399679 -732.843698934762 0.000071365975 -732.843699455202 -0.000000520439 -732.843699229705 0.000000225497 -732.843699694674 -0.000000464970 -732.843699701263 -0.000000006589 -732.843699701607 -0.000000000343 -732.843699701720 -0.000000000113 -732.843699701733 -0.000000000013 -732.843699702 12 7.289552659897e+02 -4.324575028709e+03 1.552183148054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758674 -9.970229 -9.927882 -9.911123 -9.911091 -9.907506 -9.907471 -9.900690 -9.900638 -9.899785 -9.899631 -9.899551 -9.898464 -9.898417 -9.896269 -9.896132 -9.888293 -9.883822 -0.929328 -0.793636 -0.768915 -0.733021 -0.718179 -0.672146 -0.666239 -0.653307 -0.649534 -0.617890 -0.583342 -0.567784 -0.546581 -0.528339 -0.515423 -0.483446 -0.469317 -0.453337 -0.424489 -0.408125 -0.407352 -0.404477 -0.394975 -0.385274 -0.379788 -0.377549 -0.372545 -0.370053 -0.350068 -0.347435 -0.341836 -0.334745 -0.319793 -0.315694 -0.310368 -0.309970 -0.298799 -0.295694 -0.278019 -0.275435 -0.273226 -0.233279 -0.217089 -0.216900 -0.210668 -0.207411 -0.040328 -0.033561 -0.029854 -0.027655 0.039966 0.081773 0.090111 0.094653 0.097991 0.105704 0.107756 0.114847 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-0.60922 -0.43485 -1.83830 -1.79877 1.07962 0.44737 0.69085 -0.13985 -1.81667 1.03032 -0.13441 0.73594 1.29879 -0.41599 -0.07409 1.74005 -1.76509 -0.43802 -0.05997 -0.04678 -0.06696 0.08008 0.04238 0.03093 -0.01186 0.00323 0.05072 0.00708 -0.03037 -0.08893 -0.07452 -0.03885 -0.06176 -0.00781 -0.01535 0.00498 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13237 0.85941 0.94445 0.93068 1.34975 0.94972 1.13217 0.53829 0.20995 0.40340 1.17434 0.81377 0.71363 0.66052 0.85728 0.86387 0.85717 0.15718 -0.00455 -0.01318 1.17445 0.81365 0.73021 0.68648 0.91312 0.76934 0.82893 0.29389 0.04201 0.04052 1.17439 0.81375 0.74958 0.45810 0.90166 0.90897 0.76905 -0.08413 -0.27289 0.19735 1.17439 0.81375 0.74956 0.45822 0.90165 0.90897 0.76907 -0.08413 -0.27273 0.19733 1.17437 0.81372 0.74989 0.46840 0.89759 0.91202 0.78324 -0.08361 -0.26068 0.19352 1.17437 0.81372 0.74988 0.46839 0.89756 0.91202 0.78334 -0.08346 -0.25915 0.19377 1.17429 0.81415 0.72518 0.72101 0.92671 0.91061 0.85419 0.22811 0.23620 0.13928 1.17426 0.81423 0.72481 0.71873 0.92432 0.87707 0.90080 0.20207 0.18941 0.21475 1.17427 0.81415 0.72471 0.72142 0.92959 0.91849 0.85546 0.21290 0.27377 0.14681 1.17436 0.81399 0.75064 0.54789 0.91417 0.93850 0.76971 0.02779 0.20862 0.25778 1.17436 0.81399 0.75064 0.54788 0.91417 0.93848 0.76975 0.02782 0.20864 0.25782 1.17437 0.81397 0.75230 0.54800 0.90888 0.94835 0.76076 0.03179 0.23136 0.24085 1.17437 0.81397 0.75233 0.54814 0.90879 0.94864 0.76053 0.03107 0.23149 0.24060 1.17440 0.81411 0.75272 0.54354 0.92954 0.91890 0.75988 0.12770 0.00835 0.24620 1.17440 0.81411 0.75273 0.54354 0.92952 0.91892 0.75986 0.12769 0.00833 0.24621 1.17440 0.81413 0.75303 0.53982 0.92867 0.91803 0.76268 0.11028 0.00718 0.24670 1.17440 0.81413 0.75302 0.53984 0.92871 0.91802 0.76267 0.11030 0.00698 0.24676 0.51203 0.26064 0.51203 0.26066 0.51281 0.26843 0.51464 0.27282 0.51464 0.27278 0.50949 0.24798 0.50946 0.25423 0.51048 0.24498 0.50948 0.25469 0.51901 0.25396 0.51901 0.25396 0.51489 0.22486 0.51480 0.22417 0.49045 0.16152 0.51666 0.25883 0.51666 0.25885 0.51637 0.25701 0.51637 0.25701 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450191 -0.080038 -0.292590 0.384160 0.383899 0.351558 0.349586 -0.729747 -0.740466 -0.771567 -0.403442 -0.403533 -0.410632 -0.409921 -0.275346 -0.275318 -0.254928 -0.254825 0.227327 0.227305 0.218759 0.212543 0.212576 0.242524 0.236318 0.244535 0.235837 0.227038 0.227034 0.260246 0.261022 0.348033 0.224513 0.224487 0.226622 0.226621 0.00000 4.79903974e-03 6.06959685e-02 -8.82960560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0122 0.1543 -2.2443 2.2496 -99.3133 -93.2357 -113.0997 -0.0443 0.0042 5.0524 2.5696 8.6472 -11.2168 -0.0443 0.0042 5.0524 0.0523 -28.2040 -5.9659 0.1912 -0.4004 16.7675 0.0140 1.8402 -12.7454 -0.0100 -2943.6668 -1595.8124 -513.5544 0.0777 0.0089 -0.6081 20.5877 -0.0072 -3.4725 -764.6170 -692.0932 -405.2171 -13.9171 0.0373 0.0268 0 -732.8436997 9.376E-9 3.561E-5 1.9104316,6.4289983,-8.3394299,-0.0329336,0.00315,3.7563073 C01 [X(C17H18O1)] 0.004799 0.060696 -0.8829606 @ -0.000026699 0.000133676 -0.000093152 -0.000000240 -0.000017889 -0.000159401 0.000010978 -0.000136475 0.000065211 0.000009165 0.000007196 -0.000004838 -0.000006174 0.000007594 -0.000008010 0.000068966 -0.000023055 0.000028691 -0.000066318 -0.000029179 0.000039240 -0.000000292 -0.000038935 0.000142323 -0.000001602 0.000028452 0.000081737 -0.000007480 0.000054695 -0.000010710 -0.000033070 -0.000023016 -0.000013269 0.000035693 -0.000021455 -0.000012680 -0.000012199 0.000005698 0.000008367 0.000007036 0.000001635 0.000009777 0.000012558 -0.000031542 0.000010139 -0.000012910 -0.000031739 0.000010297 0.000005368 0.000045138 0.000000119 -0.000004053 0.000047375 -0.000000319 -0.000001212 0.000005723 -0.000006260 0.000001329 0.000005854 -0.000006093 0.000000041 -0.000009945 -0.000031588 0.000003365 -0.000004283 -0.000011743 -0.000006120 -0.000004365 -0.000012065 0.000000171 0.000003344 -0.000017231 -0.000001117 -0.000005426 0.000007914 0.000001277 0.000007969 -0.000008902 0.000003909 -0.000005691 0.000005520 -0.000001805 0.000007217 -0.000002356 0.000003502 0.000008977 -0.000001827 -0.000020447 0.000003528 0.000004636 0.000025069 0.000004435 0.000003170 0.000013229 0.000006341 0.000001116 -0.000011359 0.000004369 -0.000007651 0.000011463 0.000004884 -0.000007687 -0.000009805 -0.000005608 -0.000001247 0.000009779 -0.000005497 -0.000001227 220.1812999999999 AuxInfo=1/0/N:8,9,10,15,16,17,18,11,12,13,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s2;s3;s4;s5;s6;s7;s11;s12;s13s15;s14s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291240 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:8,9,10,15,16,17,18,11,12,13,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s2;s3;s4;s5;s6;s7;s11;s12;s13s15;s14s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14596.inp" -scrdir="/scratch/" chk=000291240-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 000291240 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000036 0.013238 0.004445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.5928649634 216 504 216 64 64 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 0 220.1812999999999 AuxInfo=1/0/N:8,9,10,15,16,17,18,11,12,13,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s2;s3;s4;s5;s6;s7;s11;s12;s13s15;s14s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.357558 0.000000 1.488787 3.054725 0.000000 3.723503 1.545980 2.575942 0.000000 3.722736 1.545990 2.575857 2.562558 0.000000 2.454561 2.601625 1.530227 1.420459 2.920686 0.000000 2.453426 2.601670 1.530164 2.920745 1.420456 2.541554 0.000000 5.330454 1.567383 3.867750 2.531156 2.531183 3.522960 3.523044 0.000000 5.507470 1.561622 4.394180 2.536327 2.536363 3.770401 3.770427 2.538729 0.000000 2.468412 3.811658 1.558117 3.432128 3.432016 2.520353 2.520302 4.027190 5.336524 0.000000 4.843737 2.566963 3.855614 1.422266 3.873779 2.434214 4.336178 3.215569 2.955127 4.585892 0.000000 4.842597 2.566968 3.855503 3.873789 1.422268 4.336134 2.434177 3.215539 2.955224 4.585681 5.066562 0.000000 2.816557 3.895475 2.530343 2.458894 4.325926 1.417411 3.817439 4.720842 4.889250 3.241102 2.795602 5.732455 0.000000 2.814640 3.895550 2.530236 4.325999 2.458956 3.817445 1.417411 4.720925 4.889353 3.240905 5.732510 2.795652 4.943357 0.000000 5.047524 3.878998 4.357062 2.475523 5.024369 2.831433 5.193891 4.492458 4.303928 5.015734 1.408644 6.307119 2.431970 6.541499 0.000000 5.045909 3.879006 4.356921 5.024382 2.475523 5.193848 2.831369 4.492443 4.304020 5.015465 6.307118 1.408647 6.541451 2.431987 7.459785 0.000000 4.199546 4.406846 3.839530 2.861418 5.210159 2.462196 4.986499 5.128721 5.118016 4.463525 2.440211 6.590730 1.407286 6.209046 1.413815 7.562230 0.000000 4.197632 4.406875 3.839397 5.210194 2.861438 4.986476 2.462143 5.128745 5.118101 4.463267 6.590746 2.440230 6.209023 1.407284 7.562245 1.413820 7.398143 0.000000 6.036239 2.210376 4.599326 3.500149 2.766536 4.472822 3.930266 1.105169 2.778617 4.732747 4.203747 2.929398 5.745200 4.913179 5.533549 4.151680 6.201742 5.018852 0.000000 6.036558 2.210386 4.599349 2.766507 3.500179 3.930190 4.472906 1.105170 2.778616 4.732794 2.929438 4.203738 4.913089 5.745283 4.151695 5.533549 5.018821 6.201772 1.794108 0.000000 4.997071 2.221935 3.510433 2.798465 2.798475 3.395946 3.396043 1.104500 3.517198 3.267370 3.615751 3.615676 4.535623 4.535682 4.694851 4.694788 5.093065 5.093053 1.788058 1.788064 0.000000 6.207458 2.214324 5.066150 2.787944 3.507604 4.171375 4.679094 2.783531 1.102679 5.908395 2.658236 4.003018 5.094692 5.890376 3.964943 5.376802 5.027417 6.193163 3.123986 2.566599 3.807521 0.000000 6.207134 2.214318 5.066119 3.507568 2.787967 4.679051 4.171380 2.783559 1.102674 5.908359 4.002939 2.658316 5.890271 5.094779 5.376721 3.965019 6.193082 5.027484 2.566634 3.124023 3.807543 1.767945 0.000000 5.310842 2.209082 4.447051 2.799965 2.800011 3.820573 3.820584 3.513388 1.103816 5.639129 3.204209 3.204368 4.827491 4.827611 4.374561 4.374718 5.068850 5.068979 3.797763 3.797752 4.387288 1.789678 1.789667 0.000000 2.725268 4.538599 2.201272 4.390553 3.825756 3.486541 2.748458 4.718374 6.036722 1.106620 5.625421 4.740239 4.211935 2.964562 6.098000 4.865815 5.500106 4.105332 5.241422 5.542682 3.924877 6.720194 6.477620 6.311742 0.000000 3.438495 3.415308 2.208542 3.268448 3.268243 2.791915 2.791789 3.231831 4.976498 1.103000 4.356401 4.356027 3.676953 3.676637 4.963700 4.963237 4.689063 4.688626 3.910568 3.910681 2.320013 5.464305 5.464234 5.484575 1.784584 0.000000 2.726286 4.538460 2.201416 3.825720 4.390434 2.748467 3.486600 4.718102 6.036609 1.106673 4.740274 5.625236 2.964784 4.211956 4.865945 6.097839 4.105537 5.500040 5.542395 5.241143 3.924550 6.477491 6.720049 6.311698 1.810753 1.784479 0.000000 5.823529 2.758914 4.749844 2.183336 4.242234 3.431781 4.989830 3.172144 2.677083 5.435894 1.094726 5.230234 3.890130 6.376092 2.154944 6.569331 3.421759 7.064183 4.014032 2.617290 3.813800 2.001148 3.623781 3.086263 6.444553 5.051793 5.672961 0.000000 5.822575 2.758922 4.749751 4.242254 2.183342 4.989801 3.431756 3.172069 2.677237 5.435682 5.230253 1.094725 6.376048 3.890179 6.569353 2.154944 7.064187 3.421772 2.617171 4.013994 3.813670 3.623903 2.001303 3.086505 5.672945 5.051418 6.444315 5.162678 0.000000 2.443612 4.762308 2.693145 3.438285 4.922727 2.163759 4.122099 5.585401 5.824083 3.262580 3.889352 6.298137 1.094298 5.014008 3.428965 6.920161 2.175049 6.368927 6.573151 5.875085 5.271768 6.121982 6.785383 5.693855 4.065462 3.959863 2.785510 4.983907 7.060058 0.000000 2.441094 4.762141 2.692682 4.922481 3.438170 4.121748 2.163529 5.585247 5.823990 3.262048 6.297864 3.889375 5.013641 1.094274 6.919851 3.429110 6.368574 2.175276 5.875005 6.572971 5.271575 6.785265 6.121932 5.693793 2.784891 3.959272 4.065203 7.059800 4.983930 4.843060 0.000000 0.989231 5.080882 2.037412 4.428375 4.432437 3.091509 3.097311 5.861275 6.344066 2.360131 5.514401 5.520859 3.254788 3.265459 5.614408 5.623746 4.640430 4.651647 6.569303 6.567370 5.360398 7.018338 7.020105 6.231239 2.389123 3.450494 2.384117 6.522561 6.528126 2.645007 2.657527 0.000000 6.112398 4.740477 5.452176 3.461714 5.995624 3.927134 6.260198 5.230610 4.940192 6.058870 2.173576 7.218387 3.430380 7.615535 1.095823 8.423897 2.183730 8.599625 6.234269 4.699825 5.502866 4.390269 5.983936 5.014406 7.151656 5.949033 5.849114 2.473685 7.375554 4.343744 8.009808 6.662081 0.000000 6.110738 4.740476 5.452036 5.995633 3.461710 6.260158 3.927071 5.230567 4.940290 6.058578 7.218382 2.173569 7.615492 3.430396 8.423897 1.095826 8.599614 2.183738 4.699772 6.234244 5.502768 5.984021 4.390350 5.014588 5.848974 5.948527 7.151465 7.375523 2.473667 8.010124 4.343950 6.671955 9.351638 0.000000 4.830177 5.502226 4.705842 3.956840 6.270596 3.453504 5.949504 6.190478 6.169981 5.234127 3.437227 7.655172 2.177013 7.098512 2.184809 8.582579 1.095589 8.337772 7.273132 6.027502 6.106761 6.025952 7.255204 6.065522 6.228685 5.541499 4.698514 4.328515 8.149289 2.512886 7.143954 5.151219 2.525446 9.629930 0.000000 4.828126 5.502256 4.705722 6.270640 3.956860 5.949499 3.453462 6.190494 6.170071 5.233859 7.655195 3.437241 7.098514 2.177004 8.582607 2.184809 8.337791 1.095589 6.027521 7.273155 6.106739 7.255291 6.026018 6.065665 4.698263 5.541037 6.228648 8.149288 4.328519 7.144338 2.513244 5.163856 9.629951 2.525448 9.234518 0.000000 C17H18O 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 0 220.1812999999999 AuxInfo=1/0/N:8,9,10,15,16,17,18,11,12,13,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s2;s3;s4;s5;s6;s7;s11;s12;s13s15;s14s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6847453 0.3930632 0.2857255 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= 10440 NPrTT= 53082 LenC2= 9793 LenP2D= 32724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.95D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -732.519939352054 -732.627658337316 -0.107718985261 -732.828097685665 -0.200439348349 -732.834071774222 -0.005974088557 -732.842838162367 -0.008766388146 -732.843716206089 -0.000878043722 -732.843754336126 -0.000038130037 -732.843758034256 -0.000003698130 -732.843699121934 0.000058912322 -732.843699484215 -0.000000362281 -732.843699486772 -0.000000002557 -732.843699925409 -0.000000438638 -732.843699931321 -0.000000005912 -732.843699931668 -0.000000000347 -732.843699931703 -0.000000000035 -732.843699931715 -0.000000000011 -732.843699932 16 7.289552811704e+02 -4.324574967878e+03 1.552183121813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754367. 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= 23436 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= 9.73D-15 1.00D-09 XBig12= 3.83D+02 7.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.67D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.40D-01 4.99D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 7.38D-05 8.32D-04. 63 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.14D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.66D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.51D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.470 0.022 194.394 -0.011 1.142 107.202 400.474 0.031 397.735 -0.041 11.813 173.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3096.100S 2018-04-11T12:08:03.000+02:00 -18.75867 -9.97023 -9.92788 -9.91112 -9.91109 -9.90751 -9.90747 -9.90069 -9.90064 -9.89979 -9.89963 -9.89955 -9.89846 -9.89842 -9.89627 -9.89613 -9.88829 -9.88382 -0.92933 -0.79364 -0.76891 -0.73302 -0.71818 -0.67215 -0.66624 -0.65331 -0.64953 -0.61789 -0.58334 -0.56778 -0.54658 -0.52834 -0.51542 -0.48345 -0.46932 -0.45334 -0.42449 -0.40812 -0.40735 -0.40448 -0.39497 -0.38527 -0.37979 -0.37755 -0.37255 -0.37005 -0.35007 -0.34743 -0.34184 -0.33474 -0.31979 -0.31569 -0.31037 -0.30997 -0.29880 -0.29569 -0.27802 -0.27544 -0.27323 -0.23328 -0.21709 -0.21690 -0.21067 -0.20741 -0.04033 -0.03356 -0.02985 -0.02765 0.03997 0.08177 0.09011 0.09465 0.09799 0.10571 0.10776 0.11485 0.11885 0.11924 0.12897 0.13444 0.13942 0.14036 0.14974 0.14998 0.16027 0.16523 0.17773 0.18082 0.18851 0.18966 0.19413 0.20225 0.20558 0.20826 0.22389 0.23630 0.23970 0.24842 0.25140 0.25560 0.26151 0.27106 0.27680 0.28674 0.28722 0.29216 0.30562 0.31924 0.32630 0.32948 0.33357 0.34552 0.35286 0.35513 0.35811 0.37119 0.37740 0.38077 0.38438 0.38795 0.39044 0.39782 0.39945 0.40550 0.40811 0.41627 0.42626 0.43359 0.43581 0.44381 0.44845 0.45683 0.47045 0.48182 0.48528 0.49928 0.50727 0.51632 0.51874 0.53342 0.56140 0.57102 0.57267 0.58505 0.59299 0.61915 0.62909 0.63812 0.64205 0.64321 0.66420 0.68870 0.69582 0.70212 0.70275 0.73446 0.77053 0.80756 0.81950 0.83512 0.85120 0.89655 0.92222 0.93615 0.94089 0.95235 0.95524 0.96625 0.97513 0.98657 1.00057 1.00604 1.02287 1.04885 1.06173 1.07720 1.09409 1.11207 1.11250 1.12196 1.15499 1.15723 1.16593 1.17424 1.20889 1.23545 1.24649 1.26804 1.28357 1.29068 1.33475 1.35285 1.35978 1.38562 1.46036 1.48455 1.51303 1.74094 22.30236 22.42513 22.54391 22.58671 22.58820 22.59707 22.60693 22.62471 22.65316 22.68657 22.69655 22.72964 22.74592 22.75472 22.78279 22.80340 22.82512 41.54142 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450187 -0.080091 -0.292598 0.384172 0.383911 0.351558 0.349585 -0.729728 -0.740439 -0.771574 -0.403455 -0.403545 -0.410609 -0.409898 -0.275347 -0.275319 -0.254924 -0.254822 0.227324 0.227303 0.218756 0.212538 0.212572 0.242518 0.236322 0.244539 0.235841 0.227033 0.227030 0.260243 0.261019 0.348031 0.224512 0.224487 0.226622 0.226621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.102156 -0.080091 -0.292598 0.384172 0.383911 0.351558 0.349585 -0.056345 -0.072812 -0.054872 -0.176421 -0.176516 -0.150366 -0.148879 -0.050835 -0.050833 -0.028302 -0.028201 0.00000 -4.79143502e-03 5.11935816e-02 8.83567508e-01 2.29469822e+02 2.19388522e-02 1.94393614e+02 -1.11881366e-02 1.14179745e+00 1.07202328e+02 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