Gaussian 09 GINC-KIMIK2073 CBGUSER 000217076 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.2867609999999 0 1 AuxInfo=1/0/N:17,18,20,12,13,16,15,11,14,19,9,10,8,7,5,6,4,3,1,2/E:(1,2)(4,5)(15,16)/CRV:9.3,10.3,11.2,12.2,17.4,18.1/rA:39SSS1P4OOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24275.inp" -scrdir="/scratch/" chk=000217076.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 000217076 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 32 32 32 31 16 16 16 16 14 14 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 4 11 14 19 4 5 6 12 13 15 19 16 20 10 14 19 14 21 22 17 23 24 18 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 2.0754 1.8378 1.797 1.7725 1.9054 1.6539 1.6671 1.4625 1.4599 1.4874 1.328 1.4475 1.4387 1.3469 1.3245 1.3452 1.4655 1.1201 1.1157 1.5163 1.1074 1.1124 1.5161 1.1104 1.1072 1.5221 1.1087 1.1018 1.1084 1.1037 1.0998 1.0981 1.0962 1.1026 1.0999 1.0975 1.0983 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 4 14 1 1 1 3 3 5 4 4 15 16 10 9 1 1 1 14 14 21 5 5 5 17 17 23 6 6 6 18 18 25 2 2 9 7 7 7 16 16 27 8 8 8 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 2 2 7 8 8 8 37 37 38 1 2 4 4 4 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 11 19 3 5 6 5 6 6 12 13 19 20 14 19 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 11 11 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 10 10 37 38 39 38 39 39 101.5745 86.214 120.8422 97.8532 97.4276 117.3794 117.2362 102.199 118.4135 117.8886 116.1637 113.5897 115.6422 112.6851 109.9488 105.3712 112.2725 111.0332 112.5218 105.3802 102.9271 109.3812 109.0704 112.2107 112.1587 110.7568 110.6563 101.0433 110.923 112.0538 113.0427 108.4812 111.932 122.6656 125.3742 102.4144 108.0075 108.1812 112.4718 114.6086 110.5671 103.4771 110.3244 108.8036 111.3759 112.7394 109.9219 111.0231 111.515 111.4298 106.5466 107.8823 108.2356 112.9741 111.202 111.0147 106.9565 107.0097 107.3941 117.1713 113.5156 129.3128 102.2847 110.7969 110.7069 110.6529 110.5853 111.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 19 19 14 14 1 3 6 1 3 5 4 4 4 4 4 4 19 19 19 15 15 20 20 20 16 16 16 14 10 10 9 9 1 1 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 4 4 11 11 11 14 14 19 19 5 5 5 6 6 6 12 12 12 13 13 13 15 15 15 19 19 16 16 16 20 20 20 10 14 14 19 19 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 3 5 6 14 21 22 9 11 7 10 12 12 12 13 13 13 17 23 24 18 25 26 16 27 28 2 10 15 29 30 37 38 39 19 2 11 2 7 2 9 2 9 2 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 29 30 8 29 30 8 29 30 -173.2934 -44.7535 58.7258 -92.2489 148.031 33.8368 -0.8574 177.3044 -179.191 0.9766 -155.7313 -24.8686 104.8684 165.7181 35.2828 -94.543 -179.1109 61.4243 -59.849 83.0445 -158.1119 -43.2527 -177.3304 63.7819 -55.9252 -176.0505 3.7508 171.043 51.8038 -68.8578 179.5708 61.6121 -62.5892 0.189 0.5776 -177.5245 -0.8856 179.3071 69.4022 -112.6891 -174.386 3.5226 -56.5422 121.3665 -58.1237 60.5266 -178.4044 59.3596 178.0098 -60.9211 -175.2166 -56.5664 64.5026 -74.844 45.4358 164.9418 173.2182 -66.502 53.004 50.2624 170.5422 -69.9518 -119.5946 -1.0815 123.0292 -3.898 114.6151 -121.2741 123.5184 -117.9686 6.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 234 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 39 39 39 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= 15225 NPrTT= 72863 LenC2= 12055 LenP2D= 34762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.78D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00314 0.00399 0.00515 0.00531 0.00604 0.00621 0.00799 0.00945 0.01061 0.01176 0.01240 0.01328 0.01565 0.02645 0.02841 0.03480 0.04691 0.05017 0.05393 0.05484 0.05580 0.05618 0.05636 0.05676 0.05743 0.05794 0.05827 0.05959 0.06026 0.07166 0.07427 0.09955 0.10049 0.10519 0.10898 0.10984 0.11089 0.11179 0.11874 0.11893 0.13215 0.13609 0.13678 0.13860 0.14208 0.14704 0.15647 0.15853 0.15964 0.16009 0.16028 0.16051 0.16071 0.16186 0.16339 0.16535 0.18254 0.19898 0.21361 0.21845 0.22234 0.22527 0.23117 0.23539 0.24447 0.25103 0.25290 0.25328 0.25808 0.26178 0.26372 0.26778 0.28548 0.29008 0.30713 0.30965 0.31359 0.31893 0.32100 0.32404 0.32568 0.32666 0.32783 0.32864 0.32932 0.33149 0.33300 0.33477 0.33524 0.33707 0.33725 0.33875 0.34004 0.34051 0.34072 0.34250 0.34395 0.34755 0.36771 0.36993 0.38085 0.38488 0.39166 0.40822 0.42107 0.46773 0.53028 0.54272 0.59344 0.60531 RFO step: Lambda=-2.06608166D-08. 1 2 3 0.00137750 0.00000144 0.00000000 0.00000089 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4.30963 3.64749 3.48288 3.45071 3.89749 3.30566 3.27179 2.82309 2.82752 2.83578 2.56519 2.76019 2.76178 2.65686 2.51904 2.52825 2.81069 2.08079 2.08117 2.88334 2.09322 2.09133 2.89001 2.08301 2.09188 2.86423 2.08513 2.08762 2.10158 2.10587 2.08481 2.08448 2.08947 2.08587 2.08428 2.09074 2.08020 2.10059 2.09904 1.70915 1.46108 2.04796 1.80039 1.73308 2.04471 2.08447 1.69121 2.05181 2.08088 2.01527 1.96053 1.99078 1.95278 1.97724 1.83070 1.85226 1.89904 1.98167 1.91649 1.85362 1.90073 1.89893 1.95147 1.95527 1.90208 1.95406 1.78734 1.89614 1.95746 1.95261 1.90852 1.99578 2.15393 2.13341 1.87005 1.89576 1.88404 1.94602 1.95752 1.90814 1.88647 1.94057 1.92663 1.92115 1.89852 1.89024 1.93688 1.93268 1.91362 1.89438 1.89209 1.89316 1.94235 1.93358 1.91004 1.89352 1.88885 1.89432 2.07127 2.02430 2.18761 1.85227 1.94880 1.94566 1.90832 1.90861 1.89933 3.12969 -0.87716 0.85764 -1.89371 2.32074 0.29226 -0.00864 3.12081 -3.13663 0.00719 -1.42736 0.85094 3.08835 2.75158 0.50347 -1.70595 -3.09451 1.08443 -0.98674 1.36699 -2.81600 -0.79821 3.11976 1.01535 -1.05183 -3.09504 0.04410 3.07223 0.96178 -1.13650 -3.14102 1.06417 -1.06442 -0.00277 0.00851 -3.12110 -0.00434 3.13965 1.28950 -1.86517 -2.96491 0.16360 -0.82507 2.30344 -1.05596 1.04914 3.13753 1.01515 3.12025 -1.07454 -3.12698 -1.02189 1.06651 -1.15166 0.95662 3.04473 3.13357 -1.04134 1.04677 0.98161 3.08989 -1.10519 -1.36643 0.75605 2.82452 0.70573 2.82822 -1.38649 2.85232 -1.30838 0.76009 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00009 0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00007 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 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0.00010 -0.00011 -0.00015 -0.00014 0.00002 0.00001 0.00001 0.00005 0.00002 0.00008 -0.00011 -0.00003 0.00003 -0.00004 0.00007 0.00000 0.00015 0.00008 -0.00006 -0.00008 -0.00005 -0.00004 -0.00007 -0.00004 -0.00012 -0.00014 -0.00011 -0.00015 -0.00011 -0.00012 -0.00016 -0.00012 -0.00013 -0.00014 -0.00010 -0.00011 0.00023 0.00027 0.00023 0.00021 0.00024 0.00021 0.00017 0.00020 0.00017 0.00007 0.00005 -0.00001 0.00000 0.00003 -0.00003 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00007 0.00002 0.00000 -0.00003 -0.00008 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00008 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 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-0.00028 -0.00025 -0.00025 0.00017 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00010 0.00010 0.00024 0.00006 0.00017 0.00019 0.00004 0.00020 0.00005 0.00035 0.00020 -0.00022 -0.00023 -0.00026 -0.00020 -0.00021 -0.00024 -0.00029 -0.00030 -0.00033 -0.00036 -0.00027 -0.00032 -0.00038 -0.00029 -0.00034 -0.00038 -0.00028 -0.00033 0.00028 0.00032 0.00029 0.00026 0.00029 0.00027 0.00024 0.00028 0.00025 4.30961 3.64757 3.48285 3.45067 3.89750 3.30563 3.27176 2.82299 2.82746 2.83575 2.56517 2.76018 2.76178 2.65681 2.51906 2.52825 2.81069 2.08077 2.08116 2.88332 2.09325 2.09136 2.88999 2.08301 2.09187 2.86422 2.08514 2.08762 2.10157 2.10588 2.08481 2.08448 2.08947 2.08588 2.08428 2.09075 2.08020 2.10059 2.09904 1.70921 1.46110 2.04785 1.80047 1.73318 2.04465 2.08454 1.69118 2.05181 2.08082 2.01524 1.96056 1.99076 1.95281 1.97717 1.83071 1.85221 1.89908 1.98162 1.91660 1.85365 1.90075 1.89899 1.95145 1.95522 1.90204 1.95410 1.78733 1.89614 1.95747 1.95256 1.90854 1.99578 2.15390 2.13344 1.87008 1.89574 1.88406 1.94600 1.95752 1.90814 1.88649 1.94057 1.92665 1.92119 1.89846 1.89023 1.93691 1.93268 1.91361 1.89436 1.89211 1.89314 1.94235 1.93360 1.91000 1.89359 1.88884 1.89429 2.07126 2.02428 2.18765 1.85228 1.94880 1.94565 1.90833 1.90860 1.89933 3.12977 -0.87719 0.85762 -1.89392 2.32049 0.29190 -0.00870 3.12061 -3.13673 0.00719 -1.42728 0.85087 3.08831 2.75007 0.50197 -1.70738 -3.09444 1.08451 -0.98667 1.36582 -2.81714 -0.79933 3.11948 1.01509 -1.05209 -3.09487 0.04415 3.07227 0.96177 -1.13652 -3.14105 1.06413 -1.06446 -0.00286 0.00861 -3.12086 -0.00428 3.13982 1.28969 -1.86513 -2.96471 0.16365 -0.82472 2.30364 -1.05618 1.04890 3.13727 1.01496 3.12004 -1.07478 -3.12727 -1.02219 1.06618 -1.15202 0.95636 3.04441 3.13318 -1.04163 1.04643 0.98123 3.08961 -1.10552 -1.36615 0.75637 2.82481 0.70599 2.82851 -1.38623 2.85256 -1.30810 0.76034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.007162 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.751400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 4 11 14 19 4 5 6 12 13 15 19 16 20 10 14 19 14 21 22 17 23 24 18 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 2.2806 1.9302 1.8431 1.826 2.0625 1.7493 1.7314 1.4939 1.4963 1.5006 1.3574 1.4606 1.4615 1.406 1.333 1.3379 1.4874 1.1011 1.1013 1.5258 1.1077 1.1067 1.5293 1.1023 1.107 1.5157 1.1034 1.1047 1.1121 1.1144 1.1032 1.1031 1.1057 1.1038 1.103 1.1064 1.1008 1.1116 1.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 4 14 1 1 1 3 3 5 4 4 15 16 10 9 1 1 1 14 14 21 5 5 5 17 17 23 6 6 6 18 18 25 2 2 9 7 7 7 16 16 27 8 8 8 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 2 2 7 8 8 8 37 37 38 1 2 4 4 4 4 4 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 11 19 3 5 6 5 6 6 12 13 19 20 14 19 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 11 11 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 10 10 37 38 39 38 39 39 97.9269 83.7139 117.3397 103.1549 99.2981 117.1534 119.4311 96.8994 117.5601 119.2256 115.4663 112.3299 114.0632 111.8862 113.2874 104.8911 106.127 108.8071 113.5411 109.8065 106.2047 108.904 108.8005 111.811 112.0286 108.9811 111.9594 102.4068 108.6408 112.1541 111.8766 109.3502 114.3499 123.4111 122.2352 107.1462 108.6188 107.9476 111.4988 112.1575 109.3283 108.0869 111.1864 110.3878 110.0735 108.7773 108.3028 110.9751 110.7345 109.6421 108.5398 108.4086 108.4702 111.2885 110.7862 109.437 108.4905 108.2233 108.5364 118.6748 115.984 125.3411 106.1275 111.6579 111.478 109.3387 109.3552 108.8235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 19 19 14 14 1 3 6 1 3 5 4 4 4 4 4 4 19 19 19 15 15 20 20 20 16 16 16 14 10 10 9 9 1 1 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 4 4 11 11 11 14 14 19 19 5 5 5 6 6 6 12 12 12 13 13 13 15 15 15 19 19 16 16 16 20 20 20 10 14 14 19 19 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 3 5 6 14 21 22 9 11 7 10 12 12 12 13 13 13 17 23 24 18 25 26 16 27 28 2 10 15 29 30 37 38 39 19 2 11 2 7 2 9 2 9 2 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 29 30 8 29 30 8 29 179.3179 -50.2578 49.139 -108.5013 132.9683 16.745 -0.4952 178.8092 -179.7154 0.4122 -81.7816 48.7552 176.9495 157.6542 28.8466 -97.7436 -177.3026 62.1334 -56.5363 78.3226 -161.3448 -45.734 178.7491 58.1751 -60.2656 -177.3326 2.5268 176.0256 55.1062 -65.1168 -179.9674 60.9726 -60.9865 -0.1584 0.4879 -178.8256 -0.2485 179.8887 73.8827 -106.8665 -169.8769 9.3738 -47.2732 131.9776 -60.5021 60.111 179.7671 58.164 178.7771 -61.5668 -179.1629 -58.5498 61.1064 -65.9852 54.8105 174.45 179.5402 -59.6641 59.9754 56.2419 177.0376 -63.3229 -78.2909 43.3185 161.8333 40.4356 162.045 -79.4403 163.4258 -74.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2867609999999 AuxInfo=1/0/N:17,18,20,12,13,16,15,11,14,19,9,10,8,7,5,6,4,3,1,2/E:(1,2)(4,5)(15,16)/CRV:9.3,10.3,11.2,12.2,17.4,18.1/rA:39SSS1P4OOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579464 0.000000 3.463009 5.320320 0.000000 2.075375 3.683216 1.905406 0.000000 2.824975 4.137368 3.043739 1.653880 0.000000 2.825066 2.374220 3.052439 1.667115 2.584536 0.000000 5.954883 2.656178 7.714086 6.254798 6.780181 4.805548 0.000000 8.808077 5.828148 10.338227 9.163157 9.927073 7.686430 3.295465 0.000000 3.710189 2.600291 6.737136 4.992428 5.238814 4.385953 3.532184 6.327216 0.000000 4.747656 2.618035 7.451302 5.771757 6.138924 4.820774 2.415957 5.031717 1.346924 0.000000 1.837839 2.866990 4.844762 3.035690 2.977547 3.155610 5.157896 8.259763 2.479751 3.660002 0.000000 4.199698 5.327534 3.312922 2.678805 1.462475 3.561804 7.905182 11.024790 6.640594 7.483278 4.408724 0.000000 4.231109 3.200987 3.368607 2.680928 3.449007 1.459886 5.170732 7.781486 5.589822 5.785279 4.568893 3.933217 0.000000 2.713492 1.797022 5.520432 3.719813 3.951917 3.151785 3.735847 6.817581 1.324481 2.261080 1.465466 5.350677 4.426542 0.000000 7.086048 4.033791 9.076740 7.620155 8.153852 6.235003 1.487376 2.332171 4.183019 2.852381 6.232907 9.327484 6.635024 4.768286 0.000000 8.246520 4.975429 9.828932 8.502739 9.068125 6.978804 2.345740 1.447502 5.612882 4.313643 7.478981 10.118464 7.079559 6.035241 1.522103 0.000000 5.011190 5.921675 4.789151 3.911582 2.330296 4.629213 8.413140 11.643212 6.935088 7.829596 4.742804 1.516327 5.074986 5.747107 9.777694 10.610135 0.000000 5.077308 3.862483 4.115020 3.372753 3.428631 2.447757 5.791383 8.527586 6.237065 6.456741 5.065369 3.480490 1.516132 5.044522 7.271638 7.631381 4.357701 0.000000 4.800142 1.772510 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7.858306 5.782957 2.448322 2.417908 3.681767 8.534141 6.826369 0.000000 9.892222 6.679710 11.700643 10.587077 11.598893 9.287752 4.256570 1.461471 7.611247 6.306276 9.331563 12.957897 9.453222 7.903237 3.737927 2.427226 13.752160 10.607410 5.538461 0.000000 2.455675 3.843720 5.840542 3.987478 3.872292 4.252257 5.842100 8.579908 2.560914 3.948690 1.101109 4.427713 5.723911 2.116746 6.682978 8.104326 5.022095 6.334324 4.487808 9.958944 0.000000 2.473728 3.151876 4.903790 2.854834 2.558500 2.749339 5.652808 8.522593 3.282372 4.396936 1.101306 3.585200 4.131548 2.175677 6.797219 8.052996 4.147556 4.583807 4.414492 9.781040 1.801977 0.000000 3.356736 6.362514 3.930357 3.011794 2.128614 4.422445 8.978583 11.670665 6.289184 7.582861 3.882878 1.107686 5.504648 5.347737 10.113497 11.388085 2.193381 5.564069 7.724346 12.925388 3.898606 3.519163 0.000000 4.334800 6.989447 3.154691 2.964117 2.126538 4.363911 9.723328 12.342164 7.520918 8.692428 5.055311 1.106685 5.000717 6.396538 11.000595 12.144143 2.195329 4.784511 8.586147 13.485598 5.361545 4.489650 1.802541 0.000000 4.956109 3.512124 4.545950 3.629396 4.398832 2.040227 5.615133 7.730417 5.994232 6.207354 4.901801 5.835252 1.102281 4.783831 7.114410 7.678425 6.587102 2.196646 5.203069 8.492919 5.987714 4.448777 6.377183 6.033592 0.000000 4.693856 4.660353 3.037667 2.904495 3.980296 2.126741 6.975401 8.977623 6.815097 7.257908 5.274850 5.183509 1.106976 5.536927 8.446083 9.090998 6.171571 2.196779 6.413511 9.766830 6.313330 4.861578 5.752481 5.072222 1.802505 0.000000 7.077088 4.404372 9.857783 8.384750 9.184447 7.432815 2.127600 2.538804 4.073255 2.730392 6.263522 10.348295 8.196480 4.810117 1.103403 2.177295 11.090299 9.354784 2.679697 3.967709 6.601424 6.943386 10.083995 11.052460 7.517364 8.675269 0.000000 7.513028 4.433661 10.339503 8.642395 9.134515 7.545483 2.119898 3.374874 4.076651 2.719356 6.278113 10.327337 8.280261 4.827321 1.104720 2.186486 10.837704 9.210390 2.684790 4.586630 6.560192 6.765633 10.150601 11.135386 7.565327 8.954559 1.801333 0.000000 8.713227 5.095846 10.803895 9.343059 10.020021 7.937848 2.538187 2.131743 5.975417 4.663959 7.714823 11.390602 8.220217 6.269060 2.165909 1.112106 11.960437 9.158465 3.856469 2.672981 8.292764 8.016068 11.413509 12.055633 7.270125 8.805148 3.079524 2.634042 0.000000 9.400785 6.122819 11.877966 10.387173 11.082076 9.152109 3.378143 2.123529 6.293013 4.888602 8.403394 12.362618 9.626396 6.917555 2.150935 1.114380 12.958970 10.637979 4.522388 2.740461 8.803023 8.879181 12.241728 13.079462 8.750058 10.180179 2.638738 2.417456 1.804717 0.000000 4.979171 6.701848 5.693261 4.355381 2.669888 5.036155 9.212012 12.136443 6.692682 7.905702 4.483925 2.179518 5.919943 5.794038 10.343379 11.579978 1.103234 5.455647 8.014628 13.351870 4.432563 3.667453 2.537836 3.111743 6.665040 6.529153 10.545547 10.170790 11.431936 12.365801 0.000000 5.677416 7.290839 5.189082 4.318686 2.662930 4.979725 9.929729 12.774552 7.850567 8.964697 5.520334 2.176352 5.451936 6.763896 11.202142 12.314600 1.103057 4.657241 8.838272 13.886415 5.750768 4.596640 3.108398 2.539241 6.333390 5.937554 11.464962 11.143003 12.063738 13.185556 1.791016 0.000000 5.757088 8.093411 5.650988 4.917788 3.389175 5.984434 10.710398 13.561894 8.130699 9.396289 5.784306 2.164445 6.726474 7.197932 11.876936 13.114873 1.105700 6.189632 9.499100 14.772054 5.720605 5.086015 2.540435 2.540156 7.638399 7.103100 12.005674 11.777812 12.994718 13.940321 1.791683 1.792234 0.000000 5.355973 5.712969 3.649732 3.184393 2.993811 2.831948 8.259975 10.689300 7.511352 8.195800 5.523292 3.989853 2.186998 6.186885 9.732897 10.505406 4.458431 1.103795 7.524854 11.547018 6.380201 4.688743 4.925417 3.893848 3.114869 2.535027 10.089310 9.991862 10.112516 11.529050 4.914189 3.881148 5.381103 0.000000 5.545733 4.803435 4.949233 3.817041 3.477974 2.737062 7.141280 9.668056 6.742407 7.257508 5.123899 4.754380 2.180037 5.488817 8.594611 9.309922 4.965146 1.102954 6.507407 10.500501 6.011028 4.210807 5.589954 5.037237 2.549702 3.110976 9.101364 8.757121 8.812887 10.287162 5.038489 4.414627 6.019197 1.790833 0.000000 6.438983 5.772690 4.870032 4.443893 4.556625 3.454453 7.965545 10.140988 8.011207 8.413871 6.433097 5.717247 2.165409 6.727050 9.460078 9.994859 6.123837 1.106370 7.506648 10.810258 7.404185 5.651746 6.601001 5.672342 2.532896 2.552910 9.943005 9.790647 9.459479 11.034628 6.439068 5.483741 7.086586 1.790590 1.793441 0.000000 10.045526 7.076532 11.679027 10.733115 11.877689 9.504775 4.868680 2.059468 8.072107 6.833765 9.690568 13.217776 9.628731 8.309961 4.467931 3.345718 14.109088 10.863976 6.060545 1.100796 10.348977 10.182940 13.168380 13.675232 8.696170 9.820397 4.497003 5.415223 3.669739 3.710513 13.777926 14.255158 15.115695 11.775343 10.865380 11.040068 0.000000 10.744512 7.515804 12.718196 11.537692 12.490205 10.246835 4.932887 2.137908 8.203937 6.842569 10.087301 13.834886 10.460331 8.627006 4.127553 2.725237 14.583978 11.580806 6.215394 1.111587 10.640940 10.559803 13.772206 14.407692 9.498724 10.815892 4.339507 4.802177 3.048491 2.567796 14.128117 14.739345 15.596970 12.525874 11.415980 11.798477 1.804935 0.000000 10.027707 6.612577 11.609902 10.497757 11.453247 9.081622 4.330390 2.135052 7.858550 6.589294 9.410745 12.862707 9.099231 8.010847 4.080295 2.722258 13.599645 10.163042 5.660518 1.110762 10.110052 9.741219 12.924424 13.373184 8.081467 9.445944 4.548039 4.868141 2.491117 3.162952 13.216070 13.647164 14.649590 11.152624 10.036814 10.275835 1.804445 1.807259 0.000000 0.4395570 0.0903639 0.0840440 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= 248 248 248 249 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 72863 LenC2= 11494 LenP2D= 32722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.97D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2336.38113496590 -2335.71823748947 0.662897476426 -2336.53063828839 -0.812400798923 -2336.77959959756 -0.248961309166 -2336.78116771100 -0.001568113437 -2336.82492281502 -0.043755104020 -2336.82810166774 -0.003178852727 -2336.82831095027 -0.000209282525 -2336.82840222798 -0.000091277709 -2336.82840840634 -0.000006178363 -2336.82845469624 -0.000046289895 -2336.82845549524 -0.000000799000 -2336.82845600364 -0.000000508401 -2336.82845658841 -0.000000584773 -2336.82845669877 -0.000000110358 -2336.82845670566 -0.000000006894 -2336.82845670601 -0.000000000349 -2336.82845670609 -0.000000000075 -2336.82845670605 0.000000000041 -2336.82845671 19 2.330755275596e+03 -1.013115871398e+04 3.159664410219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71412099e-01 -1.17450199e+00 -2.49373796e+00 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 16 16 16 15 8 8 8 8 7 7 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 -0.004744420 0.024388386 0.053609151 0.008397671 -0.018478559 -0.016504479 -0.043456841 -0.062664448 0.032795250 0.015215475 0.019508005 -0.002554764 -0.015278485 0.016379553 -0.026342858 0.002448457 -0.018002933 -0.005206086 0.012364555 -0.003474950 -0.002368213 -0.001719203 0.003244866 0.010073470 -0.027560098 0.023707010 0.011781435 0.046730425 -0.007770627 -0.003941970 -0.006226631 0.028338224 -0.015968257 -0.007719398 0.006395714 -0.009964017 0.020855281 -0.007708939 -0.003691551 0.011067957 0.004685170 -0.004635355 -0.004001993 -0.001532006 -0.006901045 0.008051725 0.004209264 0.008611735 -0.004729177 0.003624147 -0.005883544 -0.001879542 -0.001641916 -0.009678141 -0.022767300 0.020295251 0.006136903 0.003061628 0.003929642 0.014306896 0.006305552 -0.009617237 -0.001531337 0.000717833 -0.006010132 0.009786653 0.001334364 -0.002081684 -0.001645131 -0.009063628 0.003916542 0.002426905 -0.003900005 -0.003662020 -0.003968549 -0.000694532 0.002025569 0.000844852 0.003799410 -0.000090614 -0.005035324 -0.000033635 0.001454759 0.000915568 -0.003048410 0.002513203 -0.001901098 0.000037972 0.002402318 -0.006136758 -0.001914798 0.000493636 0.003326773 0.003860434 -0.001523923 -0.002227789 -0.004302494 -0.002598797 -0.003629429 0.002120314 -0.003619046 0.001138110 0.002867474 0.002412689 0.000549011 0.002107469 -0.004994438 -0.001611626 0.005672676 -0.006997442 -0.001899820 0.008290892 -0.001618583 -0.008242996 -0.002266975 -0.009835655 -0.004832578 0.062664448 0.013659021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2336.89915435254 -2336.89916280450 -0.000008451955 -2336.89916260259 0.000000201909 -2336.89916287638 -0.000000273793 -2336.89916288895 -0.000000012568 -2336.89916289487 -0.000000005917 -2336.89916289534 -0.000000000470 -2336.89916289532 0.000000000014 -2336.89916289532 0.000000000003 -2336.89916290 9 2.328920527996e+03 -9.866867672099e+03 3.028910014320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.133795 -88.110284 -88.072548 -76.498855 -18.826278 -18.804486 -18.803930 -18.769821 -14.043413 -14.033589 -10.022135 -9.979315 -9.969309 -9.964725 -9.964472 -9.959975 -9.957349 -9.941768 -9.901614 -9.896353 -7.734495 -7.710086 -7.673028 -6.469458 -5.755784 -5.752611 -5.745798 -5.733672 -5.729221 -5.718929 -5.699460 -5.685818 -5.685322 -4.686119 -4.685480 -4.684871 -1.014827 -0.966515 -0.949038 -0.939949 -0.934949 -0.779607 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22.589312 22.605970 22.609396 22.621069 31.429744 31.514838 41.419642 41.487151 41.505802 41.511360 166.617977 191.466543 191.570486 191.699883 121.095880 121.096202 121.096315 106.132561 29.115846 29.118193 29.118096 29.118452 22.047072 22.047273 15.954826 15.954616 15.957951 15.960445 15.960574 15.958412 15.956409 15.958911 15.956718 15.956836 18.393218 18.394210 18.393051 15.607554 17.456423 17.459989 17.471564 17.454291 17.461249 17.475171 17.448484 17.469593 17.470301 14.671063 14.675353 14.675490 2.482185 2.519880 2.042380 2.479632 2.652514 1.926977 2.090911 1.983655 1.850402 1.827492 1.563816 2.064458 1.700496 2.151389 1.761667 1.726394 1.546079 1.900706 1.815128 1.842683 1.525181 1.618958 1.345151 1.240306 1.193577 1.445667 1.575373 1.459964 1.459961 1.350375 1.565525 1.422227 1.652396 1.435228 1.519592 1.309267 1.477705 1.286764 1.626757 1.283979 1.514761 1.290263 1.718802 1.802494 1.824381 1.912027 1.931163 2.110083 1.983626 1.946056 2.043903 2.122789 1.934582 1.891049 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2.895858 2.945465 2.999672 2.996070 2.692653 2.836631 3.038970 2.594617 2.738768 2.947905 2.758430 2.551023 2.636456 2.609569 2.583319 2.643471 2.715999 2.660828 2.879617 2.690705 2.775732 2.985807 2.821075 2.738502 2.845611 3.179986 3.672108 3.217352 4.007627 4.763187 5.141175 5.202799 5.155050 11.888929 11.548187 11.514686 13.835944 13.861096 13.828239 13.846198 13.856060 13.846429 13.812508 13.732856 13.850108 25.398208 29.514530 29.671112 29.788235 57.403669 57.408605 57.405931 57.404999 57.400576 57.396079 57.382083 57.381688 57.381229 57.385030 80.092772 80.044743 105.851992 105.848937 105.846206 105.845998 431.455669 494.973804 495.130656 495.298592 2.328920527996D+03 PT14349.500S 2017-11-21T15:04:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S P O O O O N N 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 0.162520 0.310894 -0.163064 0.466016 -0.460245 -0.470577 -0.210897 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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0.21076 0.21197 0.21226 0.75674 0.63921 0.62986 0.80191 0.57005 0.55996 0.74113 1.22721 0.97956 1.00571 1.10326 0.87827 1.79054 1.79734 1.80556 0.21146 0.21013 0.20947 0.60441 0.69542 0.79250 0.29822 0.53618 0.81130 0.74115 1.22721 0.97904 1.00893 1.08396 0.92908 1.79915 1.79365 1.79998 0.21178 0.21268 0.21156 0.69409 0.62419 0.70579 0.78264 0.62393 0.79692 0.74239 1.22708 0.95692 1.02418 1.01580 0.62226 1.82791 1.83008 1.82800 0.16576 0.16463 0.16549 0.53091 0.56185 0.53853 0.40299 0.50151 0.32867 1.13252 0.85928 0.94403 0.96737 1.04860 1.21709 1.10450 0.29772 0.45127 0.44022 1.13248 0.85934 0.94185 0.95248 1.11267 1.07415 1.19659 0.42883 0.33423 0.44309 1.13236 0.85932 0.95294 0.88180 0.96306 1.19148 1.27317 0.13505 0.37472 0.43978 1.13241 0.85938 0.94759 0.90659 1.15413 1.12003 1.13306 0.35145 0.28978 0.37266 1.16005 0.82999 0.91329 0.78363 0.84790 1.08535 0.89547 0.01932 0.24835 0.27388 1.15996 0.83013 0.90239 0.76809 0.93343 0.98589 0.93739 0.11556 0.16173 0.29949 1.17430 0.81417 0.71227 0.87673 0.86241 0.92680 0.86524 0.12027 0.23444 0.16927 1.17446 0.81427 0.75016 0.60219 0.71141 0.92429 0.93150 0.04218 0.15243 0.11477 1.17448 0.81423 0.75284 0.59671 0.96146 0.70209 0.89612 0.17470 0.07165 0.09845 1.17459 0.81398 0.78214 0.44331 0.91566 0.79342 0.81502 -0.13399 0.12644 0.25855 1.17444 0.81409 0.75359 0.62579 0.74022 0.86073 0.98034 0.03192 0.09216 0.19592 1.17439 0.81417 0.74477 0.61694 0.91881 0.85081 0.82649 0.11859 0.08910 0.10748 1.17423 0.81437 0.72779 0.67445 0.91827 0.92277 0.87611 0.20019 0.20821 0.13455 1.17423 0.81442 0.72911 0.66775 0.91225 0.92761 0.87900 0.18903 0.20826 0.13481 1.17453 0.81405 0.79258 0.39997 0.82629 0.85426 0.83264 0.04168 0.12991 0.22358 1.17437 0.81436 0.74904 0.65994 0.80603 0.85950 0.96411 0.11050 0.14314 0.21568 0.50190 0.19279 0.49976 0.17707 0.51310 0.26429 0.51179 0.25248 0.51363 0.25093 0.51017 0.25608 0.50677 0.23281 0.50964 0.26274 0.50937 0.28256 0.51079 0.29738 0.50861 0.26131 0.50822 0.25850 0.50625 0.27984 0.50830 0.25364 0.50798 0.25909 0.50616 0.27929 0.51349 0.24705 0.51228 0.28733 0.51215 0.28192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S P O O O O N N 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 0.075852 0.302344 -0.225704 0.565045 -0.462591 -0.475708 -0.203672 -0.267080 -0.057234 -0.094053 -0.755908 -0.217663 -0.242716 0.010882 -0.269194 -0.261563 -0.650935 -0.636469 -0.089488 -0.496660 0.305306 0.323169 0.222604 0.235734 0.235448 0.233755 0.260416 0.227619 0.208066 0.191829 0.230075 0.233271 0.213904 0.238059 0.232931 0.214555 0.239463 0.200385 0.205925 0.00000 6.62606717e-01 -3.07132038e-01 -1.88355883e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6842 -0.7807 -4.7875 5.1348 -105.3990 -151.8853 -156.5211 -11.6391 2.5379 2.8910 32.5361 -13.9502 -18.5860 -11.6391 2.5379 2.8910 314.3496 12.2998 -109.3752 32.4464 61.7301 -97.7937 32.3872 17.7876 -61.0528 -25.5721 -10404.1173 -2459.3383 -1223.8008 -1024.2573 -192.6140 -773.1430 -51.3433 -235.5759 -58.8429 -2542.9685 -2524.4205 -598.7809 -34.9933 -36.9769 -249.6884 0 -2336.8991629 5.916E-9 1.002E-5 24.1898285,-10.3715968,-13.8182317,-8.653415,1.886861,2.1494245 C01 [X(C10H19N2O4P1S3)] 0.6626067 -0.307132 -1.8835588 @ 0.000004874 0.000006062 0.000006961 -0.000003515 0.000008362 0.000003736 -0.000009713 -0.000002908 0.000003211 0.000020704 0.000003060 -0.000067166 -0.000009017 -0.000000284 0.000014370 -0.000020748 -0.000002583 0.000026027 -0.000008098 -0.000004875 -0.000000237 -0.000001943 -0.000009304 -0.000004306 0.000017076 -0.000008117 0.000011531 -0.000018767 -0.000005385 -0.000008001 -0.000020317 0.000018122 -0.000003651 0.000019708 -0.000009972 -0.000001761 -0.000013319 0.000007680 -0.000010061 0.000014985 -0.000000707 -0.000001564 -0.000004495 0.000005269 0.000003054 0.000001220 -0.000008380 -0.000002962 0.000003262 0.000011418 0.000009314 -0.000006423 0.000005453 0.000016968 0.000019569 0.000005326 0.000000651 0.000000248 0.000001366 0.000004750 0.000006698 -0.000004076 0.000005869 0.000009146 -0.000010853 0.000001758 0.000005468 0.000005993 0.000002682 -0.000011897 0.000004242 -0.000002805 -0.000000007 0.000002288 -0.000003809 -0.000000343 0.000007748 0.000001845 0.000003426 -0.000004165 0.000002971 -0.000001315 -0.000004098 0.000001848 0.000002432 -0.000004443 0.000005024 0.000000156 -0.000001533 0.000000734 -0.000000412 0.000003975 -0.000003150 0.000001502 0.000002565 -0.000003397 0.000000678 -0.000001581 -0.000001777 -0.000000608 -0.000002201 -0.000000868 0.000001058 0.000001360 -0.000004323 0.000003974 0.000002299 -0.000005063 -0.000002075 -0.000005888 0.000000226 -0.000002105 -0.000005734 0.000000343 -0.000001066 -0.000005502 0.000001029 339.2867609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,7,1,2;17,18,12,13,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.3,7.2,8.2,11.1;8.1/rA:39S1SS1POOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000217076 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H19N2O4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.2867609999999 0 1 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,7,1,2;17,18,12,13,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.3,7.2,8.2,11.1;8.1/rA:39S1SS1POOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25957.inp" -scrdir="/scratch/" chk=000217076-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 000217076 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 32 32 32 31 16 16 16 16 14 14 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000074 0.084419 0.027504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.487638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.1379763858 270 604 270 94 94 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2867609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,7,1,2;17,18,12,13,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.3,7.2,8.2,11.1;8.1/rA:39S1SS1POOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828572 0.000000 3.711474 6.007301 0.000000 2.280556 4.318969 2.062461 0.000000 3.174389 5.003898 3.256804 1.749282 0.000000 3.078059 3.119889 3.280339 1.731359 2.604846 0.000000 6.199763 2.748786 8.568725 7.019805 7.735252 5.790189 0.000000 8.610675 5.494958 10.696426 9.476238 10.455459 8.265180 2.998577 0.000000 3.787466 2.683236 7.184873 5.369141 5.737793 4.912156 3.581185 6.193829 0.000000 4.898620 2.695375 8.054217 6.309173 6.815338 5.555138 2.394500 4.885988 1.405950 0.000000 1.930170 2.937349 5.120878 3.184434 3.326338 3.207668 5.242039 8.005902 2.470675 3.707886 0.000000 3.821439 6.342575 3.654212 2.776687 1.493916 4.033496 9.043207 11.768746 6.670602 7.881395 4.204742 0.000000 4.496392 3.986090 3.591765 2.786771 3.531547 1.496262 6.382951 8.617026 6.187718 6.629501 4.674389 4.898828 0.000000 2.864909 1.843062 5.988256 4.117172 4.531777 3.587273 3.783700 6.561440 1.333017 2.298256 1.487351 5.594460 4.891577 0.000000 7.269264 4.126327 9.901597 8.345432 9.034085 7.218712 1.500629 2.409433 4.186088 2.789563 6.269984 10.273998 7.873234 4.783193 0.000000 8.522354 5.163047 10.843587 9.400524 10.157395 8.132585 2.426988 1.460630 5.656028 4.276979 7.605518 11.469948 8.563184 6.124128 1.515685 0.000000 5.047469 7.080803 5.052756 4.066797 2.414967 4.967722 9.711388 12.567770 7.306998 8.516566 4.945047 1.525796 5.712144 6.302173 10.915697 12.115738 0.000000 5.424637 5.042464 4.183835 3.451909 3.486008 2.507796 7.440745 9.807026 7.099702 7.622228 5.386932 4.720449 1.529328 5.794377 8.928148 9.610063 5.186186 0.000000 4.985379 1.826036 7.654931 5.983893 6.621966 4.930757 1.357440 4.206068 2.273543 1.337892 3.924784 7.858305 5.782958 2.448322 2.417908 3.681767 8.534141 6.826370 0.000000 9.892222 6.679711 11.700643 10.587078 11.598893 9.287752 4.256570 1.461472 7.611247 6.306277 9.331563 12.957897 9.453223 7.903237 3.737928 2.427227 13.752160 10.607411 5.538461 0.000000 2.455675 3.843720 5.840541 3.987478 3.872292 4.252257 5.842100 8.579908 2.560914 3.948690 1.101109 4.427713 5.723911 2.116746 6.682977 8.104326 5.022095 6.334324 4.487808 9.958945 0.000000 2.473727 3.151876 4.903790 2.854834 2.558499 2.749339 5.652808 8.522592 3.282372 4.396936 1.101306 3.585199 4.131548 2.175677 6.797219 8.052996 4.147555 4.583807 4.414492 9.781041 1.801978 0.000000 3.356735 6.362513 3.930356 3.011793 2.128614 4.422445 8.978583 11.670664 6.289184 7.582861 3.882879 1.107685 5.504648 5.347737 10.113496 11.388085 2.193381 5.564069 7.724346 12.925389 3.898605 3.519162 0.000000 4.334800 6.989447 3.154691 2.964117 2.126538 4.363911 9.723328 12.342163 7.520918 8.692427 5.055311 1.106685 5.000717 6.396538 11.000595 12.144143 2.195330 4.784511 8.586147 13.485598 5.361544 4.489649 1.802540 0.000000 4.956108 3.512123 4.545950 3.629396 4.398832 2.040227 5.615132 7.730417 5.994232 6.207354 4.901801 5.835252 1.102281 4.783830 7.114409 7.678425 6.587101 2.196646 5.203069 8.492920 5.987713 4.448777 6.377182 6.033592 0.000000 4.693856 4.660352 3.037667 2.904496 3.980297 2.126742 6.975401 8.977623 6.815098 7.257909 5.274850 5.183510 1.106976 5.536927 8.446083 9.090998 6.171572 2.196779 6.413511 9.766831 6.313330 4.861579 5.752482 5.072223 1.802506 0.000000 7.077088 4.404373 9.857783 8.384751 9.184447 7.432815 2.127600 2.538804 4.073255 2.730392 6.263522 10.348295 8.196481 4.810118 1.103403 2.177295 11.090299 9.354785 2.679698 3.967710 6.601424 6.943386 10.083995 11.052460 7.517364 8.675270 0.000000 7.513028 4.433662 10.339503 8.642396 9.134515 7.545483 2.119898 3.374874 4.076651 2.719357 6.278113 10.327336 8.280262 4.827321 1.104720 2.186486 10.837704 9.210391 2.684790 4.586631 6.560193 6.765634 10.150601 11.135386 7.565327 8.954560 1.801333 0.000000 8.713227 5.095847 10.803895 9.343060 10.020021 7.937849 2.538187 2.131743 5.975418 4.663960 7.714823 11.390602 8.220218 6.269060 2.165910 1.112106 11.960437 9.158466 3.856469 2.672981 8.292764 8.016069 11.413509 12.055633 7.270125 8.805149 3.079525 2.634043 0.000000 9.400785 6.122819 11.877966 10.387174 11.082075 9.152109 3.378143 2.123529 6.293013 4.888602 8.403394 12.362617 9.626396 6.917554 2.150935 1.114380 12.958969 10.637979 4.522388 2.740462 8.803023 8.879181 12.241727 13.079462 8.750058 10.180179 2.638738 2.417456 1.804717 0.000000 4.979171 6.701848 5.693261 4.355381 2.669888 5.036155 9.212012 12.136443 6.692683 7.905703 4.483925 2.179519 5.919943 5.794038 10.343379 11.579979 1.103233 5.455648 8.014629 13.351871 4.432563 3.667453 2.537836 3.111743 6.665040 6.529154 10.545547 10.170790 11.431937 12.365801 0.000000 5.677417 7.290839 5.189082 4.318686 2.662931 4.979725 9.929730 12.774552 7.850567 8.964698 5.520335 2.176352 5.451936 6.763896 11.202142 12.314601 1.103057 4.657241 8.838273 13.886416 5.750769 4.596640 3.108399 2.539242 6.333390 5.937554 11.464963 11.143003 12.063739 13.185556 1.791017 0.000000 5.757088 8.093410 5.650988 4.917788 3.389175 5.984434 10.710398 13.561893 8.130699 9.396289 5.784306 2.164445 6.726474 7.197931 11.876936 13.114873 1.105700 6.189632 9.499100 14.772054 5.720605 5.086014 2.540435 2.540156 7.638398 7.103100 12.005675 11.777812 12.994718 13.940320 1.791683 1.792235 0.000000 5.355972 5.712969 3.649732 3.184393 2.993811 2.831948 8.259975 10.689300 7.511352 8.195801 5.523292 3.989853 2.186997 6.186885 9.732896 10.505406 4.458431 1.103795 7.524854 11.547019 6.380201 4.688743 4.925417 3.893848 3.114869 2.535027 10.089311 9.991863 10.112516 11.529050 4.914190 3.881148 5.381103 0.000000 5.545733 4.803435 4.949233 3.817042 3.477973 2.737063 7.141281 9.668056 6.742407 7.257508 5.123899 4.754379 2.180037 5.488817 8.594611 9.309923 4.965146 1.102954 6.507407 10.500502 6.011029 4.210808 5.589954 5.037237 2.549702 3.110976 9.101365 8.757122 8.812888 10.287162 5.038489 4.414626 6.019197 1.790833 0.000000 6.438983 5.772690 4.870031 4.443893 4.556624 3.454453 7.965545 10.140988 8.011208 8.413871 6.433096 5.717247 2.165409 6.727050 9.460078 9.994860 6.123837 1.106370 7.506649 10.810259 7.404185 5.651746 6.601001 5.672342 2.532896 2.552910 9.943006 9.790648 9.459479 11.034628 6.439068 5.483741 7.086586 1.790589 1.793441 0.000000 10.045526 7.076532 11.679026 10.733115 11.877689 9.504775 4.868680 2.059469 8.072107 6.833765 9.690568 13.217775 9.628731 8.309961 4.467932 3.345718 14.109088 10.863976 6.060545 1.100796 10.348977 10.182940 13.168380 13.675232 8.696170 9.820397 4.497003 5.415223 3.669738 3.710514 13.777927 14.255159 15.115695 11.775343 10.865380 11.040068 0.000000 10.744512 7.515804 12.718196 11.537692 12.490205 10.246835 4.932887 2.137909 8.203937 6.842569 10.087301 13.834886 10.460332 8.627006 4.127553 2.725237 14.583978 11.580807 6.215394 1.111587 10.640940 10.559803 13.772206 14.407692 9.498724 10.815893 4.339507 4.802177 3.048491 2.567796 14.128118 14.739346 15.596970 12.525875 11.415980 11.798478 1.804936 0.000000 10.027706 6.612577 11.609901 10.497758 11.453246 9.081622 4.330390 2.135052 7.858550 6.589294 9.410745 12.862707 9.099231 8.010847 4.080295 2.722258 13.599645 10.163042 5.660518 1.110763 10.110052 9.741219 12.924424 13.373184 8.081467 9.445944 4.548039 4.868141 2.491116 3.162953 13.216070 13.647165 14.649589 11.152624 10.036815 10.275835 1.804445 1.807259 0.000000 C10H19N2O4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2867609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,7,1,2;17,18,12,13,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.3,7.2,8.2,11.1;8.1/rA:39S1SS1POOOON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;;s9;s1;s5;s6;s2s9s11;s7;s8s15;s12;s13;s2s7s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4395570 0.0903639 0.0840440 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= 15225 NPrTT= 72863 LenC2= 11494 LenP2D= 32722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.97D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2336.42864420401 -2335.70349877409 0.725145429924 -2336.61727990866 -0.913781134566 -2336.79027642158 -0.172996512925 -2336.84180130734 -0.051524885755 -2336.89036595591 -0.048564648574 -2336.89849681573 -0.008130859822 -2336.89896649367 -0.000469677938 -2336.89920825361 -0.000241759938 -2336.89921338003 -0.000005126426 -2336.89921548498 -0.000002104944 -2336.89909356293 0.000121922048 -2336.89909385540 -0.000000292466 -2336.89909417313 -0.000000317732 -2336.89909479649 -0.000000623366 -2336.89909497090 -0.000000174405 -2336.89909497632 -0.000000005424 -2336.89909497722 -0.000000000899 -2336.89909497715 0.000000000071 -2336.89909497730 -0.000000000153 -2336.89909498 20 2.328920628656e+03 -9.866868586945e+03 3.028910886926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.38D+02 7.90D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.94D+02 3.10D+00. 117 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.34D+00 1.31D-01. 117 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.58D-04 1.85D-03. 81 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.19D-07 3.65D-05. 13 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.28D-12 3.43D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.81D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.806 18.550 217.220 14.430 3.875 165.966 501.000 93.005 471.977 51.695 7.420 324.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3494.600S 2017-11-21T15:19:15.000+01:00 -88.13378 -88.11027 -88.07253 -76.49885 -18.82627 -18.80451 -18.80394 -18.76981 -14.04340 -14.03358 -10.02213 -9.97931 -9.96930 -9.96473 -9.96448 -9.95997 -9.95735 -9.94176 -9.90162 -9.89636 -7.73448 -7.71007 -7.67302 -6.46945 -5.75577 -5.75259 -5.74578 -5.73366 -5.72921 -5.71892 -5.69945 -5.68581 -5.68531 -4.68611 -4.68548 -4.68487 -1.01482 -0.96652 -0.94903 -0.93994 -0.93495 -0.77960 -0.74816 -0.73004 -0.70927 -0.70399 -0.69181 -0.67656 -0.62701 -0.62466 -0.59112 -0.57596 -0.56568 -0.54942 -0.51951 -0.51457 -0.47601 -0.46529 -0.46040 -0.44517 -0.43012 -0.42647 -0.42295 -0.42192 -0.41741 -0.41269 -0.39489 -0.38970 -0.38481 -0.37674 -0.37274 -0.36247 -0.35832 -0.35368 -0.34888 -0.34757 -0.33919 -0.33718 -0.32147 -0.32062 -0.30988 -0.30068 -0.29318 -0.27419 -0.26772 -0.26189 -0.25808 -0.25570 -0.23296 -0.22637 -0.22425 -0.21966 -0.21760 -0.21093 -0.10977 -0.08036 -0.04246 -0.03182 -0.02681 -0.02387 -0.00501 0.00563 0.02515 0.04458 0.06580 0.07025 0.07829 0.08249 0.08982 0.09566 0.10251 0.10350 0.10790 0.11327 0.13209 0.13804 0.14554 0.14880 0.15532 0.15640 0.16076 0.16226 0.16381 0.16971 0.17066 0.17930 0.18296 0.18314 0.18664 0.19213 0.19593 0.20667 0.21509 0.23376 0.23587 0.24334 0.25185 0.25589 0.26217 0.26656 0.26731 0.27172 0.28362 0.28943 0.29475 0.30173 0.30591 0.31461 0.31529 0.32184 0.32674 0.32836 0.33681 0.34656 0.35066 0.35651 0.37121 0.38151 0.39422 0.41146 0.41560 0.42732 0.44323 0.44982 0.46684 0.48084 0.48375 0.48719 0.50132 0.51047 0.51519 0.53787 0.56396 0.57986 0.58410 0.59037 0.59648 0.59931 0.60955 0.61372 0.62870 0.64307 0.65650 0.65719 0.68816 0.72073 0.74815 0.76113 0.77349 0.78263 0.79665 0.82071 0.82269 0.84303 0.84919 0.85780 0.86506 0.87178 0.88923 0.89856 0.90505 0.92290 0.94581 0.95026 0.95714 0.96983 0.97402 0.99550 1.00266 1.01536 1.03460 1.04551 1.05814 1.06590 1.06880 1.08020 1.08869 1.09349 1.10719 1.11208 1.12434 1.13548 1.17755 1.22963 1.24072 1.24421 1.25366 1.30206 1.33224 1.45657 1.52240 1.63101 1.70637 1.73035 4.60943 4.65477 4.71327 5.07383 5.10406 5.11460 5.12595 5.13162 5.13529 5.18127 5.21650 5.23526 6.25216 7.27815 7.34413 7.43986 22.38008 22.41318 22.46461 22.47059 22.47280 22.51776 22.58932 22.60597 22.60939 22.62107 31.42975 31.51485 41.41963 41.48714 41.50581 41.51137 166.61798 191.46656 191.57050 191.69990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S P O O O O N N 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 0.075877 0.302365 -0.225761 0.565337 -0.462683 -0.475754 -0.203648 -0.267097 -0.057280 -0.094053 -0.756016 -0.217606 -0.242858 0.010853 -0.269210 -0.261532 -0.650902 -0.636400 -0.089568 -0.496617 0.305312 0.323219 0.222614 0.235723 0.235446 0.233803 0.260421 0.227623 0.208061 0.191816 0.230072 0.233266 0.213902 0.238045 0.232942 0.214550 0.239467 0.200363 0.205909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S P O O O O N N C C C C C C C C C C 0.075877 0.302365 -0.225761 0.565337 -0.462683 -0.475754 -0.203648 -0.267097 -0.057280 -0.094053 -0.127485 0.240730 0.226392 0.010853 0.218834 0.138345 0.026338 0.049136 -0.089568 0.149122 0.00000 -5.23565916e-01 5.64578687e-01 -1.86768734e+00 3.12806142e+02 1.85495965e+01 2.17220353e+02 1.44298574e+01 3.87450252e+00 1.65966285e+02 -12.4558 -5.3873 -0.0010 0.0015 0.0020 1.9143 5.7782 18.5544 23.1610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4430 18.5106 23.0677 24.0620 33.9971 40.5507 47.2249 58.9233 65.3574 72.2346 85.2394 90.9204 110.9500 119.0256 131.6462 135.2443 174.0593 185.4040 202.5840 211.6179 219.1641 233.2826 262.0015 265.6291 277.3819 284.8284 303.1343 321.8659 369.6757 379.4566 384.3880 399.9233 445.1755 478.7165 513.4994 546.3553 554.4467 569.9983 590.3301 646.4078 650.3906 684.1054 705.3654 753.7718 796.6411 798.8121 811.5750 838.8588 852.8694 868.0508 875.9752 986.8296 1004.2106 1007.9559 1019.3114 1021.7738 1063.9446 1091.2183 1103.7028 1104.7343 1108.4740 1122.3849 1133.5814 1141.1223 1157.6311 1159.0246 1200.8157 1227.4576 1250.3797 1252.0870 1253.2174 1268.8137 1338.0209 1348.9393 1351.2501 1388.7205 1393.4161 1395.4803 1418.0510 1428.5821 1437.6601 1450.8981 1457.5851 1457.6389 1459.1392 1459.2992 1460.5712 1462.5607 1476.3579 1477.3992 1477.8034 1488.5046 2919.7211 2929.5109 2977.2278 2981.5532 2990.0932 2995.9674 3001.3441 3005.4391 3025.9250 3045.8639 3046.7422 3080.5914 3089.8943 3092.3752 3098.9468 3108.7774 3109.7207 3111.9792 3126.0333 4.3109 4.8027 3.9480 4.9884 5.1758 3.3990 5.3627 2.7170 2.6153 3.1298 4.7600 4.5867 6.2839 5.3539 3.1895 5.0534 4.2451 3.3504 3.6213 1.7651 1.7561 1.3784 2.1880 2.7171 3.0234 3.7953 3.3765 4.1338 5.2490 8.8818 5.0778 5.5773 4.9482 3.4146 7.3962 10.6776 6.8628 8.9998 12.2582 7.2303 7.3842 8.8207 6.8743 6.6534 2.8973 1.1229 1.0900 5.2085 3.9621 3.6542 1.9191 2.5199 2.3951 2.6939 3.8674 3.0517 2.8738 2.1958 2.2188 4.7546 1.6804 1.8898 1.4282 1.5389 1.4246 1.9632 1.1189 2.0614 1.2718 1.1365 1.1473 1.1143 1.5009 1.2158 1.2586 1.5086 1.2266 1.2389 1.3209 1.9108 1.1652 2.5103 1.0916 1.1804 1.0579 1.0457 1.5952 1.0684 1.0548 1.0674 1.0551 1.0792 1.0509 1.0416 1.1010 1.0560 1.0363 1.0368 1.1028 1.0631 1.0590 1.0843 1.0803 1.1010 1.0982 1.0982 1.1073 1.1020 1.0970 1.1032 1.1069 0.0000 0.0010 0.0012 0.0017 0.0035 0.0033 0.0070 0.0056 0.0066 0.0096 0.0204 0.0223 0.0456 0.0447 0.0326 0.0545 0.0758 0.0679 0.0876 0.0466 0.0497 0.0442 0.0885 0.1130 0.1371 0.1814 0.1828 0.2523 0.4226 0.7535 0.4420 0.5256 0.5778 0.4610 1.1491 1.8779 1.2430 1.7228 2.5169 1.7800 1.8404 2.4322 2.0152 2.2273 1.0833 0.4221 0.4230 2.1594 1.6980 1.6223 0.8676 1.4458 1.4231 1.6126 2.3675 1.8771 1.9166 1.5405 1.5925 3.4189 1.2165 1.4027 1.0813 1.1806 1.1248 1.5539 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