Gaussian 09 GINC-KIMIK2023 CBGUSER 000190520 EM64L-G09RevD.01 18-Oct-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 260.2023063999998 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22742.inp" -scrdir="/scratch/" chk=000190520.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 000190520 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 32 19 19 14 14 14 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 31.9720718 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 17 18 18 18 9 15 21 10 16 22 15 16 16 17 15 17 11 12 19 13 14 20 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7668 1.8346 1.3477 1.3478 1.4975 1.3703 1.0203 1.4963 1.3724 1.0207 1.3886 1.388 1.4017 1.3589 1.4044 1.3531 1.5306 1.5308 1.1269 1.5307 1.5311 1.1256 1.0975 1.0957 1.0977 1.0998 1.0959 1.0947 1.0974 1.096 1.0978 1.0995 1.0957 1.0952 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 15 10 10 16 15 16 15 4 4 4 11 11 12 5 5 5 13 13 14 9 9 9 23 23 24 9 9 9 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 4 4 6 5 5 6 1 1 7 1 1 1 2 2 3 1 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 15 21 21 16 22 22 16 17 17 11 12 19 12 19 19 13 14 20 14 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 8 8 6 7 7 7 8 8 2 3 35 3 35 35 102.2579 122.8567 118.218 118.1722 122.8971 118.1555 117.9959 116.0193 114.5575 114.454 107.8771 109.7985 108.1494 111.9178 109.7055 109.311 107.9036 110.0097 108.0324 111.8422 109.5911 109.3771 110.4438 112.7541 111.692 106.9308 107.0473 107.6864 110.8181 111.04 112.7039 107.0023 107.4861 107.534 110.5257 112.7158 111.7199 106.8847 107.077 107.6289 110.9796 111.155 112.5617 107.1895 107.2772 107.4201 116.8331 119.4913 123.6584 116.6027 119.8066 123.5714 118.516 113.7582 127.7257 106.5212 106.2882 117.4111 102.7924 111.3181 111.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 15 15 15 21 21 21 9 9 21 21 16 16 16 22 22 22 10 10 22 22 16 16 15 15 17 17 16 16 17 17 15 15 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 5 5 5 14 14 14 20 20 20 5 5 5 13 13 13 20 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 18 18 18 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 15 15 16 16 16 16 17 17 15 15 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 8 2 3 35 11 12 19 11 12 19 6 8 6 8 13 14 20 13 14 20 6 7 6 7 4 8 5 7 5 6 1 8 4 6 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 0.3095 -179.7484 -123.05 127.8462 2.4698 -151.5772 86.2166 -32.9848 38.5561 -83.6501 157.1485 -175.6294 5.8229 -5.7584 175.6939 -154.5055 83.2354 -36.0979 36.8916 -85.3676 155.2991 -174.9708 6.5694 -6.3506 175.1895 -178.0281 0.4532 -177.6937 0.7024 177.2322 -1.115 -179.6411 0.4259 177.3848 -1.0582 -179.3386 0.5971 175.7745 -64.6635 56.7623 -63.3346 56.2274 177.6532 58.1818 177.7438 -60.8304 -61.9745 179.2461 58.5259 178.2551 59.4757 -61.2445 56.5118 -62.2676 177.0122 175.7871 -64.6783 56.6654 -63.0887 56.4459 177.7896 58.3822 177.9168 -60.7395 -61.0679 179.7377 59.1811 179.0356 59.8413 -60.7153 57.4413 -61.753 177.6904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9200 LenP2D= 28712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.45D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00252 0.00290 0.00347 0.00359 0.00360 0.00366 0.00884 0.00964 0.01023 0.01775 0.01807 0.02044 0.02074 0.02174 0.02436 0.03876 0.04056 0.04520 0.04622 0.04840 0.05084 0.05457 0.05469 0.05561 0.05587 0.05631 0.05635 0.05642 0.05673 0.05915 0.05932 0.10633 0.14486 0.15437 0.15659 0.15985 0.15990 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16005 0.16014 0.16072 0.16193 0.16602 0.16677 0.16965 0.17792 0.17859 0.19973 0.21932 0.22016 0.22456 0.24740 0.24876 0.24988 0.24999 0.25015 0.25097 0.25205 0.26291 0.29228 0.29332 0.29384 0.30043 0.30922 0.31961 0.32140 0.32533 0.32682 0.33688 0.33785 0.33922 0.33940 0.33967 0.34060 0.34134 0.34147 0.34168 0.34218 0.34289 0.34737 0.42398 0.42668 0.44204 0.44321 0.45251 0.47256 0.48898 0.50580 0.51187 0.51405 0.53686 0.55386 0.57352 RFO step: Lambda=-9.63854769D-08. 1 2 3 0.00122083 0.00000116 0.00000000 0.00000095 0.00000005 0.00000005 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 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 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 3.48783 3.54104 2.69593 2.69616 2.80176 2.57808 1.93197 2.79927 2.58035 1.93192 2.59479 2.59100 2.62136 2.55763 2.62285 2.54981 2.91330 2.92325 2.08752 2.91322 2.92402 2.08952 2.08544 2.09308 2.08742 2.08440 2.08890 2.08987 2.08523 2.09276 2.08728 2.08503 2.08896 2.08934 2.08193 1.72155 2.17600 2.08553 2.02000 2.18346 2.08407 2.01457 2.01054 1.98861 1.98529 1.89738 1.93959 1.85992 1.95901 1.91666 1.88869 1.89697 1.94225 1.86369 1.95675 1.90890 1.89279 1.92044 1.93839 1.94293 1.87612 1.88893 1.89505 1.92373 1.92407 1.93628 1.88842 1.90030 1.88998 1.92112 1.93782 1.94214 1.87646 1.88910 1.89528 1.92910 1.92606 1.93333 1.89024 1.89445 1.88948 2.04781 2.05773 2.17764 2.04449 2.06448 2.17419 2.08016 1.97299 2.23004 1.92607 1.92766 1.90750 1.84689 1.92868 1.92660 0.00536 -3.13610 -2.13809 2.10906 -0.01374 -2.70852 1.41024 -0.64370 0.49770 -1.66672 2.56253 -3.11392 0.03343 -0.03478 3.11257 -2.73467 1.38545 -0.67713 0.45930 -1.70377 2.51683 -3.12073 0.02890 -0.02965 3.11998 -3.12911 0.00630 -3.12783 0.00517 3.12202 -0.01089 -3.13528 0.00617 3.12498 -0.01039 -3.13805 0.00368 3.11499 -1.09300 1.02091 -1.01536 1.05983 -3.10944 1.08634 -3.12165 -1.00773 -1.01136 -3.09489 1.09482 -3.14033 1.05933 -1.03415 1.02503 -1.05849 3.13121 3.11402 -1.09347 1.01980 -1.01475 1.06094 -3.10897 1.08538 -3.12212 -1.00885 -1.00088 -3.09136 1.09957 -3.12965 1.06306 -1.02919 1.04408 -1.04640 -3.13865 0.00003 -0.00004 -0.00010 -0.00008 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00009 -0.00010 0.00007 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00015 -0.00006 -0.00016 0.00006 0.00000 -0.00001 0.00007 -0.00003 -0.00006 0.00005 0.00002 -0.00004 0.00003 0.00007 -0.00003 -0.00003 0.00002 -0.00006 0.00003 0.00005 0.00002 0.00000 -0.00006 -0.00004 0.00005 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00012 -0.00008 0.00003 -0.00003 -0.00020 0.00015 -0.00145 -0.00075 -0.00129 -0.00128 -0.00144 0.00179 0.00165 0.00178 0.00213 0.00199 0.00212 -0.00008 0.00039 -0.00041 0.00006 -0.00046 -0.00054 -0.00043 -0.00047 -0.00056 -0.00045 0.00002 -0.00015 0.00004 -0.00014 0.00024 -0.00027 0.00003 0.00022 0.00032 0.00013 0.00031 -0.00051 -0.00055 -0.00004 -0.00031 0.00047 0.00007 0.00009 0.00004 0.00014 0.00017 0.00012 0.00018 0.00020 0.00015 0.00006 0.00001 0.00001 -0.00014 -0.00018 -0.00019 -0.00018 -0.00022 -0.00022 0.00006 0.00005 0.00003 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 0.00009 0.00010 0.00011 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00006 0.00000 -0.00017 -0.00009 -0.00006 -0.00004 -0.00002 -0.00006 -0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00007 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00013 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00004 -0.00006 -0.00005 0.00012 -0.00001 -0.00009 0.00009 -0.00004 -0.00002 0.00000 -0.00004 -0.00011 0.00003 0.00027 -0.00011 -0.00004 -0.00002 -0.00006 0.00004 0.00009 -0.00006 -0.00003 0.00002 -0.00009 -0.00001 0.00002 0.00004 -0.00001 0.00005 -0.00005 -0.00008 0.00002 0.00000 0.00004 0.00008 -0.00011 0.00006 -0.00004 0.00002 0.00009 -0.00002 -0.00011 0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00003 0.00005 -0.00016 0.00009 0.00006 0.00010 0.00007 -0.00016 0.00014 0.00034 -0.00082 -0.00090 -0.00079 -0.00109 -0.00089 -0.00104 -0.00225 -0.00205 -0.00220 -0.00067 -0.00042 0.00045 0.00071 0.00038 0.00047 0.00036 0.00110 0.00119 0.00109 0.00043 -0.00018 -0.00026 -0.00088 0.00010 -0.00018 -0.00036 0.00029 0.00046 -0.00020 0.00022 -0.00002 -0.00029 -0.00001 -0.00011 0.00012 0.00046 0.00045 0.00052 0.00034 0.00033 0.00041 0.00022 0.00021 0.00028 0.00010 0.00018 0.00012 0.00030 0.00038 0.00032 0.00043 0.00051 0.00045 0.00031 0.00030 0.00029 0.00027 0.00027 0.00026 0.00025 0.00024 0.00023 -0.00001 0.00002 -0.00007 0.00008 0.00011 0.00002 0.00013 0.00016 0.00007 0.00015 -0.00010 -0.00011 -0.00008 -0.00008 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00009 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 0.00010 -0.00002 -0.00007 0.00007 -0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00003 0.00011 -0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00000 -0.00003 0.00005 -0.00006 0.00005 -0.00001 0.00000 0.00007 -0.00004 -0.00007 0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00009 0.00001 0.00008 -0.00004 0.00001 0.00009 0.00007 -0.00012 -0.00001 -0.00132 -0.00041 -0.00211 -0.00218 -0.00223 0.00070 0.00075 0.00074 -0.00011 -0.00006 -0.00007 -0.00075 -0.00002 0.00004 0.00077 -0.00008 -0.00007 -0.00007 0.00063 0.00064 0.00064 0.00045 -0.00034 -0.00023 -0.00102 0.00034 -0.00045 -0.00033 0.00052 0.00078 -0.00007 0.00053 -0.00053 -0.00084 -0.00005 -0.00042 0.00059 0.00053 0.00055 0.00056 0.00049 0.00050 0.00052 0.00040 0.00041 0.00043 0.00015 0.00019 0.00013 0.00016 0.00020 0.00014 0.00025 0.00029 0.00023 0.00036 0.00035 0.00032 0.00037 0.00035 0.00033 0.00033 0.00031 0.00029 0.00008 0.00011 0.00004 0.00007 0.00011 0.00003 0.00011 0.00014 0.00007 3.48798 3.54095 2.69582 2.69608 2.80168 2.57806 1.93196 2.79920 2.58035 1.93192 2.59483 2.59103 2.62135 2.55754 2.62286 2.54979 2.91327 2.92326 2.08752 2.91317 2.92405 2.08952 2.08544 2.09309 2.08742 2.08442 2.08889 2.08987 2.08522 2.09278 2.08727 2.08505 2.08895 2.08936 2.08192 1.72149 2.17597 2.08563 2.01997 2.18339 2.08414 2.01454 2.01054 1.98860 1.98524 1.89742 1.93956 1.86003 1.95896 1.91662 1.88866 1.89698 1.94226 1.86372 1.95673 1.90889 1.89277 1.92038 1.93845 1.94292 1.87613 1.88894 1.89503 1.92370 1.92403 1.93633 1.88843 1.90027 1.89002 1.92106 1.93787 1.94213 1.87645 1.88917 1.89524 1.92903 1.92610 1.93336 1.89023 1.89444 1.88950 2.04779 2.05774 2.17763 2.04449 2.06451 2.17417 2.08007 1.97300 2.23011 1.92603 1.92768 1.90758 1.84696 1.92856 1.92659 0.00405 -3.13651 -2.14021 2.10687 -0.01597 -2.70782 1.41099 -0.64296 0.49759 -1.66678 2.56246 -3.11467 0.03341 -0.03474 3.11334 -2.73475 1.38538 -0.67720 0.45992 -1.70313 2.51747 -3.12028 0.02856 -0.02988 3.11896 -3.12877 0.00585 -3.12816 0.00569 3.12280 -0.01096 -3.13475 0.00564 3.12414 -0.01044 -3.13847 0.00427 3.11552 -1.09246 1.02148 -1.01487 1.06034 -3.10892 1.08673 -3.12124 -1.00731 -1.01120 -3.09469 1.09495 -3.14017 1.05953 -1.03401 1.02529 -1.05820 3.13144 3.11439 -1.09312 1.02012 -1.01438 1.06130 -3.10864 1.08570 -3.12180 -1.00856 -1.00081 -3.09125 1.09961 -3.12957 1.06317 -1.02915 1.04419 -1.04626 -3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.007700 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263512e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 17 18 18 18 9 15 21 10 16 22 15 16 16 17 15 17 11 12 19 13 14 20 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8457 1.8738 1.4266 1.4267 1.4826 1.3643 1.0224 1.4813 1.3655 1.0223 1.3731 1.3711 1.3872 1.3534 1.388 1.3493 1.5417 1.5469 1.1047 1.5416 1.5473 1.1057 1.1036 1.1076 1.1046 1.103 1.1054 1.1059 1.1035 1.1074 1.1045 1.1034 1.1054 1.1056 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 9 9 15 10 10 16 15 16 15 4 4 4 11 11 12 5 5 5 13 13 14 9 9 9 23 23 24 9 9 9 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 4 4 6 5 5 6 1 1 7 1 1 1 2 2 3 1 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 15 21 21 16 22 22 16 17 17 11 12 19 12 19 19 13 14 20 14 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 6 8 8 6 7 7 7 8 8 2 3 35 3 35 35 98.6373 124.6758 119.4918 115.7372 125.1033 119.4082 115.4264 115.1954 113.9389 113.7485 108.7117 111.1305 106.5654 112.2427 109.8164 108.2137 108.6885 111.283 106.7817 112.1134 109.372 108.4488 110.033 111.0618 111.3219 107.4937 108.2276 108.5783 110.2213 110.241 110.9408 108.1987 108.879 108.2878 110.0721 111.0286 111.2766 107.5131 108.2374 108.5914 110.5295 110.3552 110.7717 108.3029 108.5438 108.2593 117.3306 117.8991 124.7694 117.1407 118.2858 124.5718 119.1843 113.0439 127.7718 110.3558 110.4471 109.2915 105.819 110.5052 110.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 15 15 15 21 21 21 9 9 21 21 16 16 16 22 22 22 10 10 22 22 16 16 15 15 17 17 16 16 17 17 15 15 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 5 5 5 14 14 14 20 20 20 5 5 5 13 13 13 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 18 18 18 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 15 15 16 16 16 16 17 17 15 15 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 2 3 35 11 12 19 11 12 19 6 8 6 8 13 14 20 13 14 20 6 7 6 7 4 8 5 7 5 6 1 8 4 6 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.3073 -179.6855 -122.5037 120.8401 -0.787 -155.187 80.8009 -36.8812 28.5164 -95.4958 146.8221 -178.4144 1.9153 -1.9927 178.337 -156.6848 79.3806 -38.7967 26.3157 -97.6189 144.2038 -178.8047 1.6558 -1.6989 178.7616 -179.2845 0.3607 -179.2112 0.2963 178.8787 -0.6237 -179.6383 0.3534 179.048 -0.5954 -179.7972 0.2107 178.4755 -62.6244 58.494 -58.176 60.7241 -178.1575 62.2427 -178.8573 -57.7389 -57.9466 -177.3239 62.7286 -179.9276 60.695 -59.2524 58.7301 -60.6473 179.4053 178.4205 -62.6512 58.4302 -58.1407 60.7876 -178.131 62.1875 -178.8842 -57.8028 -57.3464 -177.122 63.0009 -179.3155 60.9089 -58.9682 59.8214 -59.9541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2023063999998 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.566808 0.000000 2.563103 2.106508 0.000000 5.017917 7.189916 7.249937 0.000000 5.094197 5.851521 5.906543 4.698661 0.000000 4.501197 6.140929 6.203846 2.350289 2.348622 0.000000 2.694576 3.823394 3.885748 4.143051 2.400162 2.458240 0.000000 2.622691 4.882357 4.912572 2.396824 4.148543 2.462171 2.434678 0.000000 5.265073 7.623027 7.643868 1.497510 6.079376 3.757652 5.124499 2.877103 0.000000 5.382623 5.491507 5.582656 6.079119 1.496292 3.755288 2.885609 5.132383 7.392702 0.000000 6.626780 8.873012 9.075793 2.447969 7.086006 4.751360 6.393335 4.251453 1.530613 8.459573 0.000000 5.635088 8.153639 7.782765 2.477659 6.655032 4.444456 5.669872 3.489471 1.530797 7.945091 2.536794 0.000000 6.771348 6.846515 6.717097 7.094066 2.447467 4.756330 4.277887 6.418686 8.473072 1.530693 9.496876 8.905332 0.000000 5.700014 5.335868 5.970122 6.634208 2.480107 4.425598 3.455378 5.638516 7.916223 1.531082 8.857865 8.698798 2.535966 0.000000 3.922483 5.969799 6.019699 1.370300 3.597798 1.388626 2.773436 1.404382 2.519302 4.874686 3.707412 3.285619 5.999809 5.456891 0.000000 3.968627 5.172913 5.238283 3.597643 1.372414 1.387979 1.401708 2.776983 4.873684 2.520533 5.987442 5.482390 3.719660 3.264294 2.354942 0.000000 1.766788 3.715803 3.753911 3.583232 3.591911 2.735268 1.358945 1.353055 4.227402 4.241579 5.578379 4.749588 5.612603 4.717571 2.318679 2.322680 0.000000 1.834629 1.347733 1.347808 6.384278 4.985928 5.246318 2.868266 4.060264 6.890525 4.743321 8.247012 7.264963 6.054197 4.948762 5.113563 4.260555 2.804245 0.000000 4.552033 6.875427 7.033535 2.136317 6.226569 4.028777 4.886157 2.495177 1.126925 7.408692 2.185394 2.180427 8.627436 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0.74117 0.90391 1.09252 0.94765 -0.05193 0.30796 0.33529 1.15964 0.83045 0.87158 0.73251 1.10844 0.90108 0.94926 0.27459 -0.05791 0.34409 1.15968 0.83040 0.87767 0.73581 1.00975 1.00226 0.93659 0.07291 0.11479 0.32473 1.17439 0.81420 0.73529 0.54407 0.80791 0.86788 0.89793 0.02604 0.11905 0.04426 1.17439 0.81419 0.73570 0.53895 0.73742 0.93133 0.90430 0.03128 0.09599 0.06232 1.17421 0.81430 0.72517 0.69323 0.89686 0.91683 0.91275 0.17242 0.21640 0.19853 1.17423 0.81430 0.72813 0.67230 0.92858 0.92520 0.86984 0.22911 0.21170 0.12974 1.17421 0.81430 0.72500 0.69497 0.92137 0.88686 0.91862 0.22350 0.15741 0.20575 1.17423 0.81430 0.72792 0.67260 0.92245 0.93179 0.86972 0.20988 0.23378 0.12696 1.17446 0.81431 0.78264 0.24850 0.87369 0.86813 0.77572 -0.01847 0.22564 0.19366 1.17446 0.81431 0.78336 0.23799 0.87461 0.86724 0.77615 0.06829 0.12207 0.19255 1.17438 0.81423 0.78021 0.46605 0.89489 0.89198 0.78610 0.17368 0.04263 0.24166 1.17460 0.81400 0.80291 0.54998 0.89299 0.90667 0.65943 0.11859 0.12183 0.07629 0.50284 0.24647 0.50557 0.26521 0.49102 0.19263 0.49063 0.19099 0.51192 0.26019 0.51415 0.27906 0.51200 0.24886 0.51073 0.23755 0.51321 0.26987 0.51378 0.28079 0.51191 0.26015 0.51375 0.27689 0.51182 0.24807 0.51105 0.23996 0.51327 0.26945 0.51326 0.27668 0.49774 0.23548 1.2278 5.6626 0.2213 5.7984 -92.8657 -120.3551 -117.5338 -9.6644 0.6907 -0.3946 17.3859 -10.1036 -7.2823 -9.6644 0.6907 -0.3946 52.2488 120.9044 9.0408 15.8596 60.3675 4.1909 4.5327 21.8987 6.8647 0.7354 -5064.7927 -2937.7602 -476.5875 -39.7083 0.2151 -110.6851 -73.5699 -30.8528 -77.5319 -1406.8505 -1019.3079 -591.6515 -31.5962 -19.3164 -7.7184 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 0 260.2023063999998 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721455 0.000000 2.723013 2.276085 0.000000 5.033950 7.288809 7.275671 0.000000 5.133188 5.822160 5.786033 4.672286 0.000000 4.560741 6.210239 6.185626 2.338111 2.335060 0.000000 2.770289 3.889562 3.871080 4.108790 2.363019 2.441846 0.000000 2.678955 5.021222 5.005267 2.357888 4.115514 2.446527 2.426843 0.000000 5.279979 7.751644 7.734584 1.482625 6.048434 3.742130 5.099961 2.857520 0.000000 5.439600 5.455869 5.428682 6.051305 1.481311 3.741032 2.874864 5.114948 7.363931 0.000000 6.710111 9.083414 9.224971 2.457926 7.066078 4.744671 6.409170 4.281698 1.541652 8.453797 0.000000 5.483565 8.143273 7.715094 2.498945 6.652342 4.461088 5.586330 3.375838 1.546920 7.908784 2.564197 0.000000 6.883136 6.849142 6.616009 7.064797 2.456477 4.740148 4.306772 6.427902 8.452162 1.541610 9.463275 8.922281 0.000000 5.625610 5.084233 5.665261 6.655003 2.500485 4.460448 3.369721 5.587061 7.906468 1.547325 8.919846 8.656531 2.562553 0.000000 3.966690 6.066078 6.047055 1.364260 3.562059 1.373106 2.744609 1.387951 2.522088 4.843234 3.734419 3.279565 5.977813 5.444415 0.000000 4.027570 5.216150 5.190064 3.562000 1.365465 1.371100 1.387166 2.750153 4.838654 2.526870 5.974364 5.445030 3.741266 3.275911 2.316951 0.000000 1.845680 3.840539 3.825904 3.544036 3.553054 2.716534 1.353439 1.349301 4.204231 4.225394 5.607521 4.627604 5.636008 4.627697 2.292473 2.297741 0.000000 1.873840 1.426623 1.426744 6.362360 4.934312 5.234301 2.866695 4.077320 6.889750 4.708745 8.311129 7.128393 6.084963 4.737907 5.101649 4.244041 2.820745 0.000000 4.629398 7.056358 7.235085 2.086236 6.176100 3.992946 4.885218 2.523406 1.104668 7.378780 2.179829 2.163675 8.607734 7.755556 2.665263 4.882491 3.822185 6.330025 0.000000 4.835576 4.802343 4.464803 6.193859 2.088716 4.004442 2.569419 4.923879 7.393966 1.105726 8.624172 7.771903 2.174861 2.167882 4.904748 2.685423 3.871486 3.931458 7.348635 0.000000 5.934649 8.070021 8.047243 1.022354 4.702396 2.457164 4.645556 3.263611 2.176191 6.158974 2.606414 3.096715 7.000130 6.817839 2.029223 3.817088 4.320640 7.130180 2.963829 6.441874 0.000000 6.013149 6.817284 6.786479 4.695899 1.022327 2.448131 3.264956 4.645861 6.151688 2.174086 7.000889 6.804047 2.594423 3.112741 3.810591 2.026908 4.323957 5.937844 6.424508 2.957205 4.502618 0.000000 7.144262 9.580059 9.720010 3.419843 8.060632 5.736336 7.208473 4.933750 2.181780 9.415905 1.103567 2.799236 10.473614 9.855042 4.619310 6.909411 6.272426 8.855925 2.532713 9.521678 3.679809 8.050359 0.000000 7.436854 9.830250 9.824478 2.745783 7.213532 4.922317 6.853059 4.885448 2.197907 8.656808 1.107612 2.836888 9.517694 9.250161 4.109255 6.241470 6.186570 8.962615 3.106741 8.877173 2.521669 7.014775 1.783124 0.000000 6.882595 9.048636 9.443404 2.715101 6.978651 4.747446 6.438827 4.483722 2.198922 8.350891 1.104613 3.528342 9.382100 8.651469 3.871132 5.952490 5.728580 8.401135 2.523767 8.628081 2.760710 6.877409 1.789030 1.796268 0.000000 4.664786 7.353213 6.736700 2.743932 6.208095 4.212870 4.931308 2.849249 2.188413 7.348018 3.517118 1.103018 8.391477 8.149016 3.052250 4.974934 3.938305 6.263980 2.492680 7.080230 3.484991 6.491346 3.809072 3.841547 4.364604 0.000000 5.961692 8.651400 8.252857 3.453126 7.688216 5.497058 6.460680 4.143046 2.190447 8.912221 2.824505 1.105398 9.973831 9.599726 4.248266 6.441204 5.381139 7.713654 2.506742 8.733112 4.057516 7.874710 2.608071 3.204776 3.828094 1.788895 0.000000 6.322450 8.950320 8.384402 2.793589 6.813965 4.657184 6.079565 4.097455 2.199740 8.126519 2.824057 1.105910 8.981876 9.006341 3.700128 5.737010 5.296060 7.852266 3.093190 8.041793 3.051824 6.830989 3.150377 2.646807 3.846995 1.796968 1.792245 0.000000 7.344086 6.933040 6.696994 8.061886 3.418567 5.733584 4.962148 7.231232 9.416702 2.182158 10.474957 9.860689 1.103456 2.797261 6.915593 4.627187 6.305777 6.288203 9.507570 2.526698 8.051590 3.670194 11.466877 10.569444 10.387028 9.268349 10.891841 9.960526 0.000000 7.581746 7.589686 7.560294 7.203994 2.744169 4.911719 4.897417 6.858757 8.647084 2.197322 9.509457 9.244800 1.107442 2.834591 6.235340 4.108922 6.200516 6.901652 8.853777 3.103112 7.008662 2.516836 10.560033 9.509632 9.335458 8.831090 10.314393 9.256319 1.783118 0.000000 7.059568 7.318223 6.760073 6.978825 2.712618 4.743938 4.519899 6.467022 8.352382 2.198258 9.386346 8.657133 1.104538 3.526852 5.960475 3.883166 5.768847 6.380762 8.614417 2.517073 6.872915 2.735344 10.390568 9.348011 9.420376 8.103781 9.723549 8.610652 1.788989 1.796217 0.000000 4.789999 4.216542 5.095427 6.213235 2.746683 4.214819 2.833760 4.928770 7.346713 2.192949 8.388026 8.150879 3.518786 1.103352 4.975109 3.047294 3.930916 3.991965 7.065157 2.509115 6.509273 3.502753 9.261227 8.835130 8.096403 7.641535 9.026710 8.619780 3.811855 3.838630 4.367615 0.000000 6.132904 5.134067 5.708246 7.692534 3.454746 5.497515 4.144004 6.466374 8.911594 2.192288 9.972382 9.602130 2.825868 1.105432 6.443335 4.247494 5.388110 4.941216 8.718056 2.508411 7.888663 4.070409 10.887063 10.320911 9.718276 9.027724 10.528275 9.970107 2.609171 3.206424 3.829062 1.790369 0.000000 6.435830 5.993282 6.719585 6.812166 2.795422 4.653375 4.083087 6.071038 8.120305 2.197743 8.975547 9.002261 2.816982 1.105632 5.730250 3.692214 5.285770 5.714660 8.023243 3.094932 6.843404 3.074949 9.951358 9.257318 8.601300 8.613970 9.963727 9.302418 3.142263 2.638407 3.840513 1.793248 1.791725 0.000000 2.467613 2.085701 2.084339 6.088705 3.953264 4.609463 2.167648 3.982837 6.838930 3.616392 8.226524 7.166649 4.992338 3.697695 4.751971 3.454678 2.634700 1.101711 6.404300 2.853468 6.739255 4.971590 8.889942 8.789189 8.268144 6.344813 7.881742 7.786011 5.208952 5.805248 5.333269 3.052993 3.933002 4.704688 0.000000 0.3900873 0.2269378 0.1549892 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9194 LenP2D= 28709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1261.26024098652 -1261.32033441398 -0.060093427452 -1261.61785846139 -0.297524047414 -1261.62514598714 -0.007287525747 -1261.64326641242 -0.018120425283 -1261.64648482580 -0.003218413385 -1261.64658030759 -0.000095481782 -1261.64660275726 -0.000022449668 -1261.64660574542 -0.000002988168 -1261.64654139280 0.000064352624 -1261.64654175553 -0.000000362734 -1261.64654159904 0.000000156497 -1261.64654183044 -0.000000231399 -1261.64654183802 -0.000000007583 -1261.64654183847 -0.000000000450 -1261.64654183854 -0.000000000072 -1261.64654183859 -0.000000000051 -1261.64654184 17 1.257132079416e+03 -5.945624129627e+03 1.937879764221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83042046e-01 2.22781979e+00 8.70578993e-02 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 16 9 9 7 7 7 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 0.019282437 -0.014623150 -0.000122351 -0.028327573 -0.024887972 0.062620587 -0.020074448 -0.026616814 -0.064860200 -0.001832692 -0.019809922 -0.001582460 -0.008928351 -0.017406909 0.000055261 -0.002364201 -0.006386506 -0.000392993 -0.002312093 0.017342646 0.000706347 0.011293635 0.013620961 0.000884931 -0.007550250 0.000506768 0.006578767 0.007387470 -0.001641610 -0.006356472 0.003027503 -0.003794346 0.006244649 -0.003005858 -0.007815971 -0.006289876 -0.004404092 -0.000578259 -0.006621464 -0.001552777 -0.008035234 0.005389364 -0.017702442 0.002211929 0.001279149 0.017514771 -0.005895973 -0.001573934 0.004672626 0.028042752 0.001358963 0.011507076 0.042226097 0.000033040 0.001345217 0.013684706 -0.005774287 0.005192626 0.010709202 0.006527863 -0.003448869 0.001777748 0.000644487 0.003888120 -0.000679768 -0.000746232 0.003321572 -0.003486669 -0.000927915 0.001368303 0.006397396 -0.004794418 -0.002874678 0.000435221 0.004043893 -0.003187621 -0.001031789 -0.000457768 0.005249279 -0.004232760 0.000927883 0.002192070 0.007683065 -0.000529702 -0.004663887 -0.001377289 0.000720385 0.002272483 0.005066387 0.005584391 0.002700008 -0.000658337 -0.004044939 0.002199330 -0.002905529 0.000329424 -0.006845056 -0.000898950 -0.001122437 0.002081853 0.007165556 0.001235950 0.012578506 -0.004106673 0.001032114 0.064860200 0.012981828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.66851468966 -1261.66854291544 -0.000028225781 -1261.66854255780 0.000000357638 -1261.66854309858 -0.000000540779 -1261.66854311988 -0.000000021298 -1261.66854312792 -0.000000008045 -1261.66854312844 -0.000000000513 -1261.66854312849 -0.000000000050 -1261.66854312849 -0.000000000009 -1261.66854313 9 1.256666504774e+03 -5.931852572794e+03 1.931225102753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -88.111817 -24.277925 -24.277650 -14.035013 -14.033195 -14.010612 -14.006261 -14.002865 -10.070434 -10.020558 -10.018098 -10.010254 -9.954971 -9.949469 -9.903583 -9.900190 -9.892182 -9.887498 -7.713479 -5.736576 -5.731501 -5.722883 -1.131307 -1.079424 -0.959942 -0.896380 -0.871718 -0.822024 -0.809402 -0.732697 -0.722655 -0.710117 -0.634779 -0.630665 -0.623979 -0.609016 -0.580987 -0.562048 -0.555764 -0.510969 -0.501796 -0.482412 -0.469854 -0.468002 -0.443233 -0.433455 -0.426919 -0.419157 -0.410939 -0.403210 -0.381496 -0.371070 -0.360246 -0.354179 -0.351496 -0.349448 -0.345516 -0.344915 -0.340849 -0.334291 -0.332362 -0.326553 -0.314041 -0.313474 -0.311075 -0.308654 -0.300816 -0.284487 -0.229019 -0.226416 -0.221698 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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 -88.11182 -24.27792 -24.27765 -14.03501 -14.03319 -14.01061 -14.00626 -14.00287 -10.07043 -10.02056 -10.01810 -10.01025 -9.95497 -9.94947 -9.90358 -9.90019 -9.89218 -9.88750 -7.71348 -5.73658 -5.73150 -5.72288 -1.13131 -1.07942 -0.95994 -0.89638 -0.87172 -0.82202 -0.80940 -0.73270 -0.72266 -0.71012 -0.63478 -0.63067 -0.62398 -0.60902 -0.58099 -0.56205 -0.55576 -0.51097 -0.50180 -0.48241 -0.46985 -0.46800 -0.44323 -0.43346 -0.42692 -0.41916 -0.41094 -0.40321 -0.38150 -0.37107 -0.36025 -0.35418 -0.35150 -0.34945 -0.34552 -0.34491 -0.34085 -0.33429 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74111 1.22723 0.97906 1.00629 1.10276 0.83578 1.79080 1.79321 1.81021 0.21153 0.21124 0.20864 0.60807 0.63777 0.85461 0.34674 0.45482 0.90662 1.13104 0.86130 1.02776 0.91724 1.34642 1.33236 1.22604 0.46575 0.45366 0.41796 1.13104 0.86130 1.02775 0.91732 1.37245 1.35415 1.17817 0.48051 0.46594 0.39074 1.15913 0.83115 0.82398 0.71886 0.95641 0.98427 1.17746 0.08121 0.14785 0.46359 1.15912 0.83115 0.82339 0.71791 0.96250 0.97639 1.18091 0.07990 0.14936 0.46404 1.15964 0.83045 0.87448 0.72892 0.91236 1.09839 0.95304 -0.06218 0.30214 0.32872 1.15961 0.83046 0.87084 0.72795 1.11167 0.90771 0.95207 0.26803 -0.06764 0.34307 1.15966 0.83039 0.87916 0.73010 1.01784 1.00419 0.93584 0.06844 0.09943 0.32212 1.17438 0.81420 0.73627 0.53743 0.80761 0.86713 0.90484 0.02128 0.09682 0.06921 1.17438 0.81420 0.73620 0.53580 0.73957 0.92811 0.91070 0.02775 0.07807 0.08559 1.17424 0.81431 0.72370 0.70467 0.88969 0.90946 0.91225 0.17032 0.21353 0.20150 1.17426 0.81432 0.72693 0.68291 0.92745 0.91656 0.86282 0.23103 0.20174 0.13254 1.17424 0.81431 0.72370 0.70555 0.91924 0.87605 0.91671 0.22567 0.15276 0.20554 1.17426 0.81432 0.72674 0.68304 0.91433 0.92670 0.86589 0.20408 0.22617 0.13433 1.17441 0.81428 0.78325 0.23294 0.88096 0.87606 0.78241 -0.01094 0.22541 0.19032 1.17441 0.81429 0.78401 0.21807 0.88401 0.87250 0.78348 0.06967 0.12787 0.18792 1.17442 0.81423 0.77427 0.48573 0.89181 0.87360 0.77594 0.18083 0.04620 0.23501 1.17478 0.81397 0.79160 0.60318 0.82972 0.92431 0.62846 0.12006 0.13206 0.08184 0.51295 0.23825 0.51421 0.25176 0.49067 0.18885 0.49042 0.18592 0.50920 0.26328 0.50951 0.28650 0.50953 0.25680 0.50882 0.23729 0.50974 0.27790 0.50955 0.29005 0.50915 0.26237 0.50930 0.28446 0.50945 0.25604 0.50917 0.24315 0.50955 0.27630 0.50935 0.28473 0.49964 0.20049 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 S F F N N N 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 0.273483 -0.179541 -0.179369 -0.343903 -0.344678 -0.125951 -0.103764 -0.047151 -0.029188 -0.030394 -0.713681 -0.670551 -0.713762 -0.669841 0.050879 0.083773 -0.252041 -0.099971 0.248805 0.234033 0.320477 0.323666 0.227520 0.203986 0.233667 0.253885 0.212360 0.200396 0.228478 0.206241 0.234518 0.247674 0.214150 0.205921 0.299874 0.00000 7.89461320e-01 2.41645529e+00 1.34154683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0066 6.1420 0.3410 6.4705 -96.3291 -120.7891 -118.1208 -11.7095 1.0541 -1.0104 15.4172 -9.0427 -6.3744 -11.7095 1.0541 -1.0104 63.7221 116.4613 9.3857 21.2163 68.5977 7.0445 6.6687 23.4796 5.6559 2.9970 -5144.4387 -2910.4995 -461.7936 -93.9651 3.8709 -129.8873 -75.5175 -32.1918 -82.8517 -1435.6494 -1031.3454 -587.2578 -38.3534 -20.4757 -15.0370 0 -1261.6685431 4.87E-9 2.646E-5 11.4623011,-6.7230583,-4.7392428,-8.705709,0.7837057,-0.7512445 C01 [X(C10H17F2N5S1)] 0.7894613 2.4164553 0.1341547 @ -0.000053122 -0.000045961 -0.000024815 0.000040348 0.000063035 -0.000060626 0.000037762 0.000031896 0.000061521 0.000019938 0.000005362 -0.000026576 -0.000015188 0.000018055 -0.000006239 0.000001832 0.000017234 0.000038969 0.000024323 -0.000048265 -0.000017003 -0.000000431 -0.000019331 -0.000027516 -0.000033075 0.000000193 0.000032930 0.000015636 -0.000005956 -0.000006403 -0.000010865 -0.000006020 -0.000021042 0.000020844 0.000012076 0.000006325 0.000001690 -0.000021389 0.000002827 -0.000017540 0.000010946 -0.000009235 0.000028969 -0.000010839 -0.000036720 -0.000026640 -0.000012290 -0.000083288 -0.000008739 0.000097307 0.000105605 -0.000012150 -0.000067107 -0.000008275 0.000014449 0.000003485 -0.000006392 0.000001424 0.000004164 0.000008530 -0.000010630 -0.000004445 0.000009771 -0.000000370 -0.000006617 0.000025100 0.000001259 -0.000002325 -0.000008304 0.000003561 0.000010051 0.000000993 0.000000954 0.000003188 0.000003336 -0.000009514 -0.000001880 -0.000007490 -0.000005612 -0.000002455 0.000001136 -0.000005056 0.000002003 -0.000009158 -0.000001740 -0.000004924 0.000011215 -0.000001169 0.000010027 -0.000001659 0.000003169 0.000002706 0.000001044 0.000007120 -0.000011039 0.000002064 0.000005331 -0.000005788 0.000005951 0.000002601 0.000003895 0.000009291 -0.000019369 -0.000018993 0.000034132 260.2023063999998 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000190520 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H17F2N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2023063999998 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23440.inp" -scrdir="/scratch/" chk=000190520-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 000190520 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 32 19 19 14 14 14 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 31.9720718 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 2 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 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| 0.000151 0.000041 0.096427 0.018895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.058924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.2924483222 222 512 222 73 73 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 35 35 35 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 0 260.2023063999998 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721456 0.000000 2.723013 2.276085 0.000000 5.033949 7.288810 7.275671 0.000000 5.133189 5.822161 5.786034 4.672286 0.000000 4.560740 6.210239 6.185625 2.338111 2.335060 0.000000 2.770289 3.889562 3.871080 4.108790 2.363020 2.441846 0.000000 2.678954 5.021222 5.005267 2.357888 4.115514 2.446526 2.426843 0.000000 5.279978 7.751644 7.734584 1.482624 6.048434 3.742129 5.099960 2.857520 0.000000 5.439600 5.455869 5.428681 6.051306 1.481311 3.741032 2.874864 5.114948 7.363931 0.000000 6.710110 9.083414 9.224970 2.457926 7.066078 4.744672 6.409170 4.281698 1.541652 8.453798 0.000000 5.483565 8.143274 7.715094 2.498945 6.652342 4.461088 5.586330 3.375839 1.546921 7.908784 2.564197 0.000000 6.883136 6.849143 6.616009 7.064797 2.456477 4.740148 4.306772 6.427902 8.452161 1.541610 9.463275 8.922281 0.000000 5.625610 5.084233 5.665261 6.655003 2.500486 4.460449 3.369722 5.587061 7.906468 1.547326 8.919847 8.656531 2.562554 0.000000 3.966690 6.066078 6.047054 1.364260 3.562059 1.373107 2.744610 1.387951 2.522087 4.843234 3.734418 3.279565 5.977813 5.444416 0.000000 4.027570 5.216151 5.190064 3.562000 1.365465 1.371099 1.387166 2.750153 4.838654 2.526870 5.974364 5.445030 3.741266 3.275912 2.316951 0.000000 1.845679 3.840539 3.825903 3.544037 3.553055 2.716533 1.353439 1.349301 4.204231 4.225394 5.607521 4.627605 5.636009 4.627697 2.292474 2.297742 0.000000 1.873840 1.426623 1.426743 6.362360 4.934312 5.234301 2.866695 4.077320 6.889750 4.708745 8.311129 7.128393 6.084963 4.737907 5.101649 4.244041 2.820745 0.000000 4.629398 7.056358 7.235085 2.086235 6.176100 3.992946 4.885218 2.523406 1.104668 7.378780 2.179829 2.163676 8.607734 7.755556 2.665263 4.882490 3.822185 6.330025 0.000000 4.835576 4.802343 4.464804 6.193859 2.088716 4.004441 2.569418 4.923878 7.393965 1.105725 8.624171 7.771903 2.174861 2.167882 4.904748 2.685422 3.871486 3.931458 7.348635 0.000000 5.934649 8.070021 8.047243 1.022355 4.702395 2.457164 4.645555 3.263611 2.176191 6.158974 2.606415 3.096716 7.000130 6.817839 2.029222 3.817088 4.320640 7.130180 2.963830 6.441873 0.000000 6.013148 6.817283 6.786479 4.695899 1.022326 2.448131 3.264955 4.645860 6.151687 2.174086 7.000889 6.804048 2.594423 3.112741 3.810591 2.026907 4.323957 5.937844 6.424507 2.957205 4.502618 0.000000 7.144261 9.580059 9.720010 3.419843 8.060632 5.736337 7.208472 4.933750 2.181781 9.415906 1.103567 2.799236 10.473614 9.855042 4.619310 6.909411 6.272426 8.855925 2.532713 9.521677 3.679810 8.050359 0.000000 7.436853 9.830250 9.824478 2.745783 7.213532 4.922317 6.853059 4.885448 2.197907 8.656808 1.107612 2.836889 9.517694 9.250161 4.109254 6.241469 6.186570 8.962615 3.106741 8.877173 2.521669 7.014775 1.783124 0.000000 6.882594 9.048636 9.443403 2.715100 6.978651 4.747446 6.438826 4.483722 2.198921 8.350891 1.104614 3.528343 9.382099 8.651469 3.871131 5.952489 5.728580 8.401135 2.523767 8.628080 2.760710 6.877408 1.789030 1.796267 0.000000 4.664785 7.353214 6.736700 2.743932 6.208095 4.212870 4.931308 2.849249 2.188413 7.348018 3.517118 1.103018 8.391477 8.149016 3.052250 4.974934 3.938306 6.263980 2.492680 7.080230 3.484991 6.491346 3.809072 3.841547 4.364603 0.000000 5.961692 8.651401 8.252857 3.453126 7.688217 5.497059 6.460681 4.143047 2.190448 8.912222 2.824505 1.105398 9.973831 9.599726 4.248266 6.441205 5.381140 7.713655 2.506743 8.733112 4.057517 7.874711 2.608071 3.204776 3.828094 1.788895 0.000000 6.322449 8.950320 8.384401 2.793588 6.813964 4.657183 6.079565 4.097455 2.199739 8.126518 2.824057 1.105909 8.981876 9.006341 3.700127 5.737009 5.296060 7.852266 3.093190 8.041792 3.051824 6.830988 3.150376 2.646807 3.846995 1.796968 1.792245 0.000000 7.344086 6.933040 6.696994 8.061886 3.418567 5.733584 4.962148 7.231231 9.416701 2.182158 10.474958 9.860690 1.103456 2.797261 6.915594 4.627188 6.305777 6.288203 9.507570 2.526698 8.051590 3.670194 11.466878 10.569444 10.387028 9.268350 10.891841 9.960526 0.000000 7.581746 7.589686 7.560294 7.203995 2.744169 4.911720 4.897418 6.858757 8.647084 2.197323 9.509458 9.244801 1.107443 2.834592 6.235341 4.108923 6.200516 6.901653 8.853777 3.103112 7.008662 2.516837 10.560034 9.509632 9.335458 8.831090 10.314394 9.256319 1.783118 0.000000 7.059568 7.318223 6.760074 6.978826 2.712617 4.743938 4.519898 6.467021 8.352381 2.198257 9.386346 8.657133 1.104538 3.526852 5.960475 3.883166 5.768847 6.380762 8.614416 2.517073 6.872914 2.735344 10.390568 9.348011 9.420375 8.103782 9.723550 8.610651 1.788990 1.796217 0.000000 4.789999 4.216543 5.095428 6.213235 2.746684 4.214819 2.833760 4.928770 7.346712 2.192949 8.388026 8.150880 3.518786 1.103352 4.975110 3.047295 3.930916 3.991966 7.065157 2.509115 6.509273 3.502752 9.261227 8.835129 8.096403 7.641535 9.026710 8.619780 3.811855 3.838630 4.367615 0.000000 6.132904 5.134067 5.708245 7.692534 3.454746 5.497515 4.144004 6.466374 8.911593 2.192288 9.972382 9.602131 2.825868 1.105431 6.443336 4.247494 5.388110 4.941216 8.718055 2.508411 7.888662 4.070408 10.887063 10.320911 9.718276 9.027724 10.528275 9.970106 2.609171 3.206424 3.829061 1.790369 0.000000 6.435830 5.993282 6.719584 6.812166 2.795422 4.653375 4.083087 6.071037 8.120305 2.197743 8.975548 9.002261 2.816983 1.105632 5.730250 3.692215 5.285770 5.714660 8.023242 3.094931 6.843403 3.074948 9.951359 9.257317 8.601300 8.613970 9.963727 9.302417 3.142264 2.638407 3.840513 1.793247 1.791725 0.000000 2.467613 2.085701 2.084339 6.088705 3.953265 4.609463 2.167648 3.982837 6.838930 3.616392 8.226524 7.166649 4.992338 3.697695 4.751972 3.454679 2.634700 1.101711 6.404299 2.853468 6.739255 4.971590 8.889942 8.789189 8.268144 6.344813 7.881742 7.786010 5.208952 5.805249 5.333270 3.052994 3.933002 4.704688 0.000000 C10H17F2N5S 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 0 260.2023063999998 AuxInfo=1/0/N:11,12,13,14,9,10,18,15,16,17,2,3,4,5,6,8,7,1/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:35SFFNNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s4s6s8;s5s6s7;s1s7s8;s1s2s3;s9;s10;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3900873 0.2269378 0.1549892 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= 10731 NPrTT= 53729 LenC2= 9194 LenP2D= 28709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1261.28775814123 -1261.32667038284 -0.038912241612 -1261.63443639980 -0.307766016959 -1261.64964225947 -0.015205859673 -1261.66457126792 -0.014929008452 -1261.66830271560 -0.003731447680 -1261.66844311144 -0.000140395836 -1261.66846572471 -0.000022613268 -1261.66846916402 -0.000003439316 -1261.66851992489 -0.000050760861 -1261.66852021461 -0.000000289721 -1261.66852013839 0.000000076221 -1261.66852027102 -0.000000132630 -1261.66852027953 -0.000000008514 -1261.66852028013 -0.000000000597 -1261.66852028015 -0.000000000018 -1261.66852028016 -0.000000000012 -1261.66852028 17 1.256666647835e+03 -5.931852982743e+03 1.931225366305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.94D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.69D+02 3.29D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.89D-01 1.30D-01. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.20D-04 4.55D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.34D-07 3.73D-05. 11 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.18D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.65D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 9.32D-15 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.742 4.118 184.678 -1.472 -1.010 106.908 396.011 3.388 330.746 -7.712 -4.492 167.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.300S 2017-10-18T11:26:08.000+02:00 -88.11181 -24.27792 -24.27765 -14.03501 -14.03320 -14.01061 -14.00625 -14.00287 -10.07043 -10.02055 -10.01809 -10.01025 -9.95497 -9.94947 -9.90358 -9.90019 -9.89218 -9.88750 -7.71347 -5.73657 -5.73150 -5.72288 -1.13130 -1.07942 -0.95994 -0.89638 -0.87172 -0.82202 -0.80940 -0.73269 -0.72265 -0.71012 -0.63478 -0.63067 -0.62398 -0.60901 -0.58098 -0.56205 -0.55576 -0.51097 -0.50180 -0.48241 -0.46985 -0.46800 -0.44323 -0.43346 -0.42692 -0.41916 -0.41094 -0.40321 -0.38150 -0.37107 -0.36024 -0.35418 -0.35150 -0.34945 -0.34551 -0.34491 -0.34085 -0.33429 -0.33236 -0.32655 -0.31404 -0.31347 -0.31107 -0.30865 -0.30082 -0.28448 -0.22902 -0.22641 -0.22170 -0.21588 -0.21077 -0.06430 -0.04615 -0.01672 0.00412 0.04126 0.06015 0.06350 0.06903 0.07674 0.08022 0.08765 0.09713 0.10508 0.10889 0.11276 0.11449 0.13324 0.13835 0.14182 0.14648 0.15273 0.16056 0.16435 0.17194 0.17377 0.17848 0.18378 0.19165 0.19257 0.20176 0.20504 0.20712 0.21773 0.23556 0.24377 0.24918 0.25834 0.26486 0.26963 0.27584 0.28089 0.28627 0.29436 0.29860 0.30672 0.31226 0.31889 0.32151 0.32388 0.33017 0.33711 0.34446 0.35188 0.35841 0.36348 0.37369 0.38885 0.38978 0.40363 0.41213 0.41754 0.43857 0.45122 0.46883 0.48141 0.48967 0.53076 0.54034 0.54298 0.54788 0.56141 0.57403 0.59361 0.60177 0.63217 0.63800 0.66212 0.67976 0.69249 0.71172 0.71448 0.73942 0.75923 0.76380 0.79358 0.80272 0.83405 0.84265 0.86107 0.86449 0.87206 0.88644 0.89917 0.90717 0.91369 0.95037 0.95434 0.98071 1.01284 1.01846 1.02242 1.03156 1.04333 1.05593 1.06317 1.07089 1.08349 1.09772 1.10386 1.11253 1.11865 1.12369 1.13470 1.14377 1.20082 1.21647 1.24898 1.25770 1.28250 1.32051 1.35326 1.43260 1.44861 1.50977 1.52214 1.71985 1.92478 5.10733 5.11341 5.21604 7.41802 22.34868 22.40701 22.44407 22.45032 22.50271 22.51095 22.62219 22.62545 22.62715 22.63201 31.46687 31.50115 31.50542 31.54307 31.56491 52.88281 52.97424 191.67426 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 S F F N N N 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 0.273438 -0.179545 -0.179376 -0.343895 -0.344635 -0.125936 -0.103762 -0.047120 -0.029232 -0.030509 -0.713711 -0.670550 -0.713802 -0.669700 0.050819 0.083853 -0.252030 -0.099955 0.248817 0.234063 0.320484 0.323652 0.227534 0.204006 0.233684 0.253881 0.212361 0.200392 0.228483 0.206251 0.234531 0.247661 0.214112 0.205884 0.299853 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 S F F N N N N N C C C C C C C C C C 0.273438 -0.179545 -0.179376 -0.023411 -0.020983 -0.125936 -0.103762 -0.047120 0.219585 0.203554 -0.048487 -0.003916 -0.044536 -0.002043 0.050819 0.083853 -0.252030 0.199899 0.00000 9.22563993e-01 -2.37257581e+00 2.53508658e-02 2.39741914e+02 4.11759182e+00 1.84678134e+02 -1.47230156e+00 -1.01038728e+00 1.06908059e+02 -7.7363 -4.9535 -0.0013 -0.0012 0.0010 2.9151 18.0941 30.8446 39.5011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0651 30.8216 39.4673 43.0135 44.5789 68.1259 83.8305 91.8390 144.6280 149.7977 173.6549 191.8786 215.3808 215.6444 234.9505 238.2573 247.6839 269.4419 309.3834 314.5041 328.0947 356.8336 408.3877 413.6871 422.2363 445.3841 463.6564 515.6314 527.6182 559.6071 576.6290 637.0115 659.4639 665.3207 709.0525 714.5026 789.5469 838.4345 840.5887 876.4026 914.0635 914.6383 921.8107 923.9557 949.1251 949.5959 951.5797 971.0839 994.2753 1027.9578 1133.3789 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