Gaussian 09 GINC-KIMIK2026 CBGUSER 000216558 EM64L-G09RevD.01 22-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 338.6860609999999 0 1 AuxInfo=1/0/N:18,14,16,10,17,20,11,19,13,12,15,1,9,8,7,5,6,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1,18.4,19.1/rA:34ClSS1P4OOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26442.inp" -scrdir="/scratch/" chk=000216558.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 000216558 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 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 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 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 14 16 16 16 17 17 18 18 18 19 20 19 4 11 4 5 10 16 13 15 15 11 12 15 12 20 14 21 22 23 24 13 17 25 26 27 18 28 29 19 30 31 32 33 20 34 1.7103 2.1145 1.8535 1.9309 1.6527 1.8715 1.4693 1.3928 1.4364 1.193 1.4544 1.4216 1.4288 1.3467 1.3667 1.5162 1.1114 1.1142 1.1179 1.1205 1.4405 1.3796 1.1006 1.1019 1.0999 1.5164 1.1088 1.1064 1.409 1.0905 1.0967 1.0977 1.0992 1.4069 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 5 4 13 11 11 12 12 4 4 4 14 14 21 2 2 2 8 8 23 8 8 9 6 6 12 10 10 10 25 25 26 6 6 7 5 5 5 18 18 28 13 13 19 16 16 16 31 31 32 1 1 17 9 9 19 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 11 3 5 10 5 10 10 16 15 12 15 15 20 14 21 22 21 22 22 8 23 24 23 24 24 9 13 13 12 17 17 25 26 27 26 27 27 7 8 8 18 28 29 28 29 29 19 30 30 31 32 33 32 33 33 17 20 20 19 34 34 105.086 114.9355 102.4959 102.3785 116.3661 118.4238 99.7198 117.904 107.3432 124.8255 124.5758 108.5923 114.9953 110.6072 110.109 108.5022 111.3383 110.7764 105.3496 106.31 107.4019 113.2124 110.561 110.5577 108.7442 129.6701 106.1563 124.1481 110.0328 129.0889 120.8782 110.183 113.1754 113.3344 106.0104 106.1337 107.5097 120.6471 107.7451 131.5327 102.1389 109.5167 109.5007 112.1617 112.3793 110.7761 114.6353 122.9564 122.4082 111.0583 111.5186 111.102 108.2734 107.9348 106.7706 118.8508 119.0111 122.1381 123.2048 115.5666 121.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 4 4 4 2 3 10 2 2 2 3 3 3 5 5 5 4 4 4 15 15 13 13 12 12 12 15 15 15 11 11 15 15 11 11 12 12 20 20 12 12 4 4 4 21 21 21 22 22 22 8 8 9 9 6 6 12 12 5 5 5 28 28 28 29 29 29 13 13 30 30 1 1 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 11 11 11 5 5 5 10 10 10 10 10 10 10 10 10 16 16 16 13 13 15 15 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 3 5 10 8 23 24 16 16 16 14 21 22 14 21 22 14 21 22 18 28 29 12 17 7 8 2 23 24 2 23 24 9 13 9 13 6 7 6 7 8 13 19 34 25 26 27 25 26 27 25 26 27 6 17 6 17 19 30 19 30 31 32 33 31 32 33 31 32 33 1 20 1 20 9 34 9 34 13.6388 -113.5672 143.3899 124.5184 -117.1098 2.9452 98.3405 -27.9453 -156.5462 -73.0264 50.4541 165.2746 54.5329 178.0135 -67.166 -178.2353 -54.7548 60.0657 179.8426 -61.1051 60.5471 0.6481 -179.2772 -179.8775 -2.679 88.5342 -27.7338 -148.2129 -73.491 170.2409 49.7619 14.0795 -167.7294 178.5292 -3.2796 168.2307 -14.9894 3.7329 -179.4872 177.9372 0.0367 0.048 -179.994 -176.7894 -58.2989 64.4597 60.4428 178.9333 -58.3081 -56.44 62.0505 -175.1909 1.6286 -178.4389 179.9462 -0.1213 -179.9735 -0.0184 0.1083 -179.9367 176.8938 -62.2438 56.7432 59.7265 -179.4112 -60.4242 -65.8592 55.0032 173.9902 179.9458 -0.0286 -0.0095 -179.9839 179.9721 0.0163 -0.0536 179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 13530 NPrTT= 65438 LenC2= 11009 LenP2D= 32542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.24D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00341 0.00486 0.00556 0.00664 0.00800 0.01007 0.01298 0.01482 0.01711 0.01884 0.01973 0.02010 0.02042 0.02046 0.02180 0.02207 0.02380 0.03663 0.04248 0.04805 0.05509 0.05528 0.05594 0.05662 0.05820 0.05845 0.06664 0.07392 0.07598 0.08393 0.09336 0.11067 0.11457 0.12062 0.12368 0.13400 0.13557 0.14172 0.15869 0.15994 0.16001 0.16002 0.16004 0.16013 0.16047 0.16440 0.17691 0.20913 0.21191 0.21368 0.21943 0.22239 0.23193 0.23408 0.23658 0.23938 0.24980 0.25000 0.25017 0.25180 0.26688 0.28645 0.30778 0.30977 0.31104 0.31700 0.32002 0.32219 0.32573 0.32947 0.33027 0.33470 0.33679 0.33697 0.33774 0.33838 0.33931 0.34167 0.34760 0.35098 0.35736 0.37165 0.38013 0.38491 0.40091 0.41300 0.42354 0.43213 0.43834 0.45706 0.47762 0.50822 0.51756 0.54562 1.05622 RFO step: Lambda=-9.27632360D-08. 1 2 3 0.00164348 0.00000118 0.00000000 0.00000048 0.00000010 0.00000010 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 D74 D75 D76 D77 3.42967 4.45289 3.58541 3.93478 3.27997 3.54463 2.83031 2.65449 2.78109 2.33137 2.75243 2.66598 2.65634 2.53579 2.59398 2.90451 2.08685 2.08672 2.07681 2.09658 2.67965 2.63619 2.08715 2.08645 2.08619 2.88174 2.08452 2.09062 2.68342 2.06332 2.08941 2.08531 2.08489 2.67136 2.06550 1.72873 1.96869 1.86127 1.77239 2.05089 2.06065 1.71242 2.08452 1.86057 2.18280 2.17495 1.92203 2.00966 1.96439 1.84790 1.83702 1.96094 1.95565 1.89013 1.96598 1.87657 1.86435 1.88036 1.94088 1.93535 2.22560 1.86540 2.19211 1.91789 2.26593 2.09936 1.90873 1.94195 1.94330 1.88876 1.88806 1.89145 2.14602 1.85862 2.27850 1.84786 1.90094 1.89105 1.96392 1.95918 1.89841 1.99728 2.14709 2.13882 1.90851 1.93848 1.93522 1.89304 1.89116 1.89634 2.07546 2.07437 2.13335 2.13461 2.03852 2.11006 0.20731 -2.06916 2.43015 2.11334 -2.10089 -0.02257 1.52073 -0.70818 -2.93513 -1.22592 0.92275 2.92243 0.93584 3.08451 -1.19899 -3.12712 -0.97845 1.02124 3.08480 -1.08255 0.97984 0.00291 -3.14071 3.11653 -0.01540 1.73104 -0.33570 -2.45992 -1.31312 2.90333 0.77911 0.07691 -3.07711 3.13314 -0.02089 3.07922 -0.05171 0.02253 -3.10840 3.12890 0.00194 -0.00251 3.13838 -3.12106 -1.03547 1.07657 1.07804 -3.11956 -1.00753 -1.05466 1.03093 -3.14022 0.01068 -3.12911 3.14015 0.00036 -3.14138 0.00151 -0.00199 3.14090 3.13922 -1.05538 1.05497 1.06457 -3.13002 -1.01967 -1.08390 1.00469 3.11504 -3.14052 0.00142 -0.00022 -3.14146 -3.14035 0.00197 0.00089 -3.13997 -0.00004 -0.00005 0.00006 0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00065 0.00039 0.00007 0.00020 -0.00004 -0.00008 0.00004 -0.00026 -0.00016 -0.00025 0.00000 0.00008 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00004 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00007 0.00000 -0.00029 0.00032 -0.00006 -0.00017 0.00025 -0.00032 0.00014 0.00001 -0.00002 0.00005 -0.00002 -0.00009 0.00001 -0.00002 0.00005 0.00001 0.00003 -0.00019 -0.00005 -0.00012 0.00016 0.00006 0.00014 0.00003 -0.00003 0.00000 -0.00007 0.00003 0.00004 0.00008 0.00000 0.00006 -0.00008 -0.00004 -0.00004 0.00007 -0.00009 0.00001 0.00005 0.00016 0.00011 -0.00016 -0.00003 -0.00010 -0.00004 -0.00002 0.00006 0.00016 -0.00003 -0.00009 0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00011 0.00020 -0.00011 0.00041 0.00047 0.00054 -0.00008 0.00022 0.00028 0.00016 0.00018 0.00021 0.00030 0.00032 0.00035 0.00032 0.00034 0.00037 -0.00021 -0.00029 -0.00026 -0.00018 -0.00006 -0.00012 0.00006 -0.00112 -0.00105 -0.00136 -0.00166 -0.00159 -0.00191 -0.00051 -0.00066 -0.00004 -0.00019 0.00055 0.00075 0.00008 0.00028 -0.00018 0.00000 0.00001 0.00003 0.00036 0.00031 0.00031 0.00036 0.00032 0.00032 0.00028 0.00023 0.00023 0.00023 0.00012 0.00008 -0.00003 -0.00010 -0.00007 0.00003 0.00006 -0.00021 -0.00009 -0.00021 -0.00034 -0.00022 -0.00034 -0.00006 0.00006 -0.00006 0.00004 -0.00002 0.00001 -0.00005 -0.00006 -0.00007 0.00000 -0.00002 -0.00007 -0.00021 0.00022 0.00006 0.00005 -0.00008 0.00007 -0.00002 -0.00002 0.00009 -0.00006 -0.00005 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00012 0.00007 0.00018 -0.00014 -0.00013 -0.00008 -0.00013 -0.00006 0.00006 0.00004 -0.00008 -0.00004 0.00002 0.00007 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00011 -0.00020 0.00020 0.00011 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00006 0.00005 0.00004 0.00002 0.00008 0.00008 -0.00016 0.00003 -0.00020 -0.00005 0.00009 0.00008 0.00003 0.00004 0.00001 -0.00004 -0.00012 -0.00003 0.00010 -0.00001 0.00005 0.00001 0.00002 0.00005 -0.00007 0.00006 -0.00003 -0.00003 0.00023 0.00026 0.00027 -0.00010 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0.00002 -0.00003 -0.00005 -0.00007 0.00009 -0.00005 0.00004 -0.00002 0.00001 -0.00021 -0.00016 -0.00033 0.00037 0.00017 0.00016 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00015 -0.00001 -0.00014 0.00008 -0.00004 0.00006 -0.00007 0.00005 -0.00007 0.00000 -0.00001 0.00002 0.00004 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00006 -0.00007 0.00000 0.00012 0.00046 0.00016 0.00032 0.00054 0.00047 -0.00089 -0.00071 -0.00035 0.00026 0.00033 0.00035 0.00063 0.00069 0.00072 0.00033 0.00040 0.00042 -0.00048 -0.00054 -0.00062 -0.00036 -0.00010 0.00018 0.00016 -0.00149 -0.00140 -0.00194 -0.00238 -0.00229 -0.00283 -0.00083 -0.00109 -0.00005 -0.00031 0.00087 0.00085 0.00009 0.00007 -0.00034 -0.00004 0.00014 -0.00002 0.00039 0.00037 0.00036 0.00029 0.00028 0.00026 0.00027 0.00025 0.00024 0.00042 0.00018 0.00016 -0.00007 -0.00022 -0.00014 0.00007 0.00015 0.00027 0.00028 0.00022 0.00031 0.00032 0.00026 0.00042 0.00043 0.00037 0.00008 0.00003 0.00000 -0.00005 -0.00019 -0.00003 -0.00015 0.00002 3.42957 4.45202 3.58601 3.93491 3.28022 3.54451 2.83029 2.65451 2.78081 2.33130 2.75212 2.66594 2.65648 2.53575 2.59402 2.90452 2.08683 2.08671 2.07675 2.09653 2.67964 2.63617 2.08717 2.08647 2.08619 2.88177 2.08455 2.09061 2.68345 2.06332 2.08941 2.08533 2.08491 2.67136 2.06549 1.72881 1.96882 1.86105 1.77289 2.05069 2.06035 1.71260 2.08407 1.86065 2.18287 2.17497 1.92200 2.00960 1.96433 1.84798 1.83697 1.96097 1.95564 1.89014 1.96576 1.87641 1.86402 1.88072 1.94105 1.93551 2.22558 1.86539 2.19213 1.91785 2.26595 2.09939 1.90877 1.94195 1.94330 1.88872 1.88807 1.89144 2.14617 1.85861 2.27836 1.84794 1.90090 1.89111 1.96385 1.95923 1.89833 1.99727 2.14708 2.13884 1.90855 1.93842 1.93523 1.89306 1.89117 1.89632 2.07549 2.07439 2.13330 2.13467 2.03845 2.11007 0.20743 -2.06870 2.43031 2.11366 -2.10035 -0.02210 1.51985 -0.70889 -2.93547 -1.22566 0.92308 2.92279 0.93647 3.08520 -1.19827 -3.12679 -0.97805 1.02166 3.08432 -1.08309 0.97922 0.00256 -3.14080 3.11671 -0.01524 1.72955 -0.33710 -2.46186 -1.31549 2.90104 0.77628 0.07609 -3.07820 3.13309 -0.02120 3.08009 -0.05086 0.02263 -3.10833 3.12856 0.00190 -0.00237 3.13836 -3.12067 -1.03510 1.07692 1.07833 -3.11928 -1.00726 -1.05439 1.03118 -3.13999 0.01110 -3.12892 3.14031 0.00029 3.14159 0.00138 -0.00192 3.14105 3.13948 -1.05509 1.05520 1.06488 -3.12970 -1.01941 -1.08348 1.00513 3.11542 -3.14044 0.00145 -0.00022 -3.14151 -3.14055 0.00194 0.00075 -3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.007307 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.195939e-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 2 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 14 16 16 16 17 17 18 18 18 19 20 19 4 11 4 5 10 16 13 15 15 11 12 15 12 20 14 21 22 23 24 13 17 25 26 27 18 28 29 19 30 31 32 33 20 34 1.8149 2.3564 1.8973 2.0822 1.7357 1.8757 1.4977 1.4047 1.4717 1.2337 1.4565 1.4108 1.4057 1.3419 1.3727 1.537 1.1043 1.1042 1.099 1.1095 1.418 1.395 1.1045 1.1041 1.104 1.5249 1.1031 1.1063 1.42 1.0919 1.1057 1.1035 1.1033 1.4136 1.093 -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 = -0.0001|-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 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 4 2 2 2 3 3 5 4 13 11 11 12 12 4 4 4 14 14 21 2 2 2 8 8 23 8 8 9 6 6 12 10 10 10 25 25 26 6 6 7 5 5 5 18 18 28 13 13 19 16 16 16 31 31 32 1 1 17 9 9 19 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 11 3 5 10 5 10 10 16 15 12 15 15 20 14 21 22 21 22 22 8 23 24 23 24 24 9 13 13 12 17 17 25 26 27 26 27 27 7 8 8 18 28 29 28 29 29 19 30 30 31 32 33 32 33 33 17 20 20 19 34 34 99.0491 112.7977 106.6429 101.5505 117.5073 118.0663 98.1147 119.434 106.6027 125.0653 124.6156 110.124 115.1448 112.5515 105.8766 105.2535 112.3534 112.0507 108.2964 112.6421 107.5196 106.8195 107.7366 111.2045 110.8876 127.5174 106.8796 125.5989 109.887 129.8284 120.2845 109.362 111.2656 111.3428 108.2179 108.1781 108.3723 122.9576 106.4909 130.5487 105.8744 108.916 108.3493 112.5243 112.2527 108.7708 114.4355 123.0191 122.5454 109.3495 111.0665 110.8797 108.4633 108.3557 108.6522 118.9149 118.8529 122.2322 122.3039 116.7983 120.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 4 4 4 2 3 10 2 2 2 3 3 3 5 5 5 4 4 4 15 15 13 13 12 12 12 15 15 15 11 11 15 15 11 11 12 12 20 20 12 12 4 4 4 21 21 21 22 22 22 8 8 9 9 6 6 12 12 5 5 5 28 28 28 29 29 29 13 13 30 30 1 1 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 4 4 4 11 11 11 5 5 5 10 10 10 10 10 10 10 10 10 16 16 16 13 13 15 15 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 3 5 10 8 23 24 16 16 16 14 21 22 14 21 22 14 21 22 18 28 29 12 17 7 8 2 23 24 2 23 24 9 13 9 13 6 7 6 7 8 13 19 34 25 26 27 25 26 27 25 26 27 6 17 6 17 19 30 19 30 31 32 33 31 32 33 31 32 33 1 20 1 20 9 34 9 11.8782 -118.5542 139.2376 121.0855 -120.3719 -1.293 87.1317 -40.5756 -168.1704 -70.2403 52.8697 167.4432 53.6196 176.7295 -68.6969 -179.1709 -56.0609 58.5126 176.7458 -62.0257 56.1408 0.1668 -179.9493 178.5642 -0.8826 99.1815 -19.2341 -140.9429 -75.236 166.3485 44.6397 4.4069 -176.3055 179.5156 -1.1968 176.4264 -2.9628 1.291 -178.0982 179.2729 0.1114 -0.1438 179.8159 -178.8233 -59.328 61.6826 61.7671 -178.7376 -57.727 -60.4274 59.0679 -179.9215 0.6121 -179.2846 179.9172 0.0204 180.0123 0.0866 -0.1141 179.9602 179.8639 -60.4686 60.4456 60.9953 -179.3372 -58.423 -62.1028 57.5647 178.4789 -179.9388 0.0813 -0.0127 -179.9927 -179.9289 0.113 0.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.6860609999999 AuxInfo=1/0/N:18,14,16,10,17,20,11,19,13,12,15,1,9,8,7,5,6,4,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,13.2,15.1,18.4,19.1/rA:34ClSS1P4OOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.492868 0.000000 10.297496 3.412088 0.000000 9.512742 2.114485 1.930948 0.000000 9.774611 2.952063 3.048679 1.652689 0.000000 5.186343 4.384393 6.260163 5.696084 5.545120 0.000000 7.338282 3.661293 4.387284 4.136721 3.890758 2.287647 0.000000 5.810789 2.658003 4.565801 4.153975 4.649389 2.314224 2.392660 0.000000 3.984354 3.987920 6.555547 5.969082 6.660764 3.608273 4.781647 2.505735 0.000000 10.488002 3.109691 3.266695 1.871499 2.697826 7.229658 5.905953 5.643820 6.993588 0.000000 6.905656 1.853545 3.437014 3.153857 4.104217 3.709398 3.072169 1.454382 3.127704 4.559076 0.000000 4.415202 3.490864 5.900227 5.323815 5.790080 2.321579 3.487710 1.421551 1.346727 6.598143 2.549004 0.000000 3.932735 4.436584 6.774480 6.131614 6.244299 1.392831 3.405884 2.288134 2.463081 7.491297 3.688682 1.440528 0.000000 10.678410 3.569173 3.626549 2.792655 4.061280 7.914519 6.735569 6.017830 7.005158 1.516232 4.735952 6.866861 7.969219 0.000000 6.201341 3.334607 4.831140 4.408031 4.414562 1.436394 1.192954 1.428776 3.633895 6.058055 2.552474 2.314596 2.279467 6.726909 0.000000 9.948597 3.814873 3.307032 2.676398 1.469308 5.203905 3.229244 4.709860 7.018351 4.066837 4.437523 5.947944 6.173783 5.341289 4.092818 0.000000 2.690043 5.596990 8.125603 7.407662 7.487778 2.503263 4.713275 3.601517 2.905342 8.651654 4.938838 2.453199 1.379574 9.084355 3.633631 7.453923 0.000000 10.477744 4.870160 4.769909 3.901679 2.322769 5.766818 4.078513 5.757963 7.956872 4.911315 5.701269 6.839962 6.822773 6.342198 4.939797 1.516367 7.980298 0.000000 1.710326 5.880435 8.595689 7.863467 8.170504 3.697726 5.727211 4.100908 2.439944 8.932852 5.215146 2.706587 2.347167 9.156541 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1.06326 0.95843 1.80303 1.80425 1.78942 0.21089 0.21050 0.21249 0.74771 0.76561 0.59013 0.84198 0.87650 0.39070 0.74229 1.22722 0.95486 1.02512 0.99334 0.60041 1.83013 1.82963 1.83448 0.16431 0.16588 0.16136 0.57738 0.55231 0.66174 0.49987 0.42856 0.38564 1.13237 0.85941 0.93119 0.96291 1.29517 0.99458 1.14355 0.48959 0.23766 0.41211 1.13242 0.85918 0.96161 0.89386 1.01115 1.17807 1.22912 0.18054 0.34880 0.42586 1.13244 0.85920 0.97716 0.82247 1.11609 1.23598 1.06550 0.23384 0.35243 0.34957 1.15918 0.83102 0.82113 0.72090 0.97947 0.95176 1.15462 0.08482 0.07630 0.40825 1.15972 0.83037 0.88663 0.73435 0.94022 1.12299 0.87063 -0.03130 0.22856 0.24382 1.17427 0.81426 0.71475 0.72519 0.91880 0.87307 0.88839 0.21659 0.07581 0.16162 1.17433 0.81423 0.72200 0.84548 0.87034 0.87194 0.88624 0.16420 0.20526 0.14469 1.17426 0.81418 0.76651 0.27407 0.83383 0.91492 0.84380 -0.05013 0.17057 0.16684 1.17432 0.81400 0.77304 0.29610 0.88744 0.83733 0.85628 -0.08561 0.00742 0.16505 1.17419 0.81441 0.72218 0.67532 0.93750 0.85177 0.93689 0.21289 0.10355 0.21635 1.17441 0.81421 0.79445 0.14467 0.84327 0.84213 0.81818 0.05792 0.15395 0.13734 1.17442 0.81418 0.74732 0.62431 0.99288 0.73820 0.85284 0.19677 0.01101 0.09930 1.17430 0.81409 0.75027 0.52522 0.89530 0.95233 0.79873 0.03913 0.10699 0.18604 1.17421 0.81433 0.72824 0.66649 0.92951 0.89350 0.90448 0.21901 0.15393 0.18350 1.17433 0.81401 0.75431 0.58170 0.81414 0.95353 0.84528 -0.05875 -0.05208 0.22232 1.17437 0.81413 0.76155 0.50341 0.85801 0.94195 0.79663 0.16731 0.13857 0.20611 0.50123 0.23121 0.50026 0.22129 0.49603 0.18364 0.48851 0.18595 0.51084 0.25409 0.50734 0.24746 0.50886 0.25257 0.50834 0.20822 0.51232 0.25583 0.50569 0.20432 0.51089 0.27808 0.51180 0.26369 0.51036 0.25768 0.50910 0.22208 -1.1831 1.0482 1.6961 2.3184 -142.1122 -144.6232 -151.1085 4.8354 10.0422 1.7970 3.8357 1.3248 -5.1605 4.8354 10.0422 1.7970 -213.2520 -61.8362 42.4439 -67.1077 -26.3305 56.7633 -87.6666 -20.5419 31.1718 23.0578 -10479.8709 -2304.0841 -913.3996 -635.2418 395.4366 -594.0489 -74.3464 246.8641 -70.6313 -1958.4465 -1975.4110 -549.0862 105.2730 109.9309 -210.3709 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 0 338.6860609999999 AuxInfo=1/0/N:17,20,11,19,13,12,15,1,9,8,7,6,2;18,14,16,10,5,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;7.1/rA:34ClS1S1POOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.922782 0.000000 10.356800 3.700037 0.000000 10.013043 2.356367 2.082197 0.000000 10.604679 3.302698 3.269023 1.735684 0.000000 5.322282 4.673597 6.185697 5.949292 6.104058 0.000000 7.538458 3.712831 4.202939 4.078222 4.067325 2.379786 0.000000 5.903642 2.801610 4.530074 4.295775 5.019684 2.305701 2.398484 0.000000 4.086567 4.169862 6.504590 6.199302 7.132555 3.603331 4.783284 2.469159 0.000000 11.196354 3.292549 3.395454 1.875739 2.729490 7.601096 5.891388 5.810682 7.317051 0.000000 6.982885 1.897318 3.484065 3.249403 4.380573 3.719092 3.046821 1.456524 3.068662 4.613829 0.000000 4.511765 3.745617 5.869681 5.582307 6.303456 2.310640 3.516868 1.410778 1.341883 6.945282 2.544170 0.000000 4.054076 4.747182 6.717643 6.433742 6.851608 1.404697 3.484650 2.272174 2.454927 7.926496 3.682791 1.418008 0.000000 11.246924 3.708779 3.763491 2.844664 4.146123 8.189089 6.693185 6.130821 7.248314 1.537001 4.757599 7.131998 8.296768 0.000000 6.345468 3.505011 4.727071 4.527798 4.807353 1.471690 1.233707 1.405675 3.610699 6.236090 2.534464 2.308851 2.306606 6.839290 0.000000 10.455546 4.050275 3.638798 2.794780 1.497733 5.514524 3.314587 4.940939 7.282082 4.168889 4.667252 6.241366 6.512353 5.504562 4.324684 0.000000 2.793286 5.947331 8.082057 7.774983 8.181757 2.535626 4.819920 3.596187 2.904843 9.194151 4.937157 2.439656 1.395010 9.500663 3.681024 7.842192 0.000000 11.424521 5.250979 5.059825 4.065057 2.412082 6.471555 4.455410 6.227882 8.510287 5.051596 6.075257 7.437063 7.547544 6.524239 5.479680 1.524949 8.799126 0.000000 1.814903 6.196086 8.552503 8.224363 8.844117 3.732416 5.813777 4.088966 2.440604 9.468785 5.191726 2.698379 2.366716 9.568560 4.597795 8.710420 1.420002 9.747313 0.000000 2.787169 5.434899 7.857832 7.532300 8.376564 4.129619 5.786190 3.650920 1.372674 8.624382 4.426612 2.291335 2.752035 8.546263 4.559668 8.455705 2.481124 9.606642 1.413622 0.000000 11.057219 3.243199 4.286106 2.423064 2.813001 7.619679 6.072002 5.953102 7.341953 1.104314 4.889030 6.986690 7.910676 2.207472 6.355459 4.299971 9.117844 4.975090 9.382184 8.579963 0.000000 12.180667 4.269145 3.603512 2.414047 2.826556 8.316774 6.408764 6.643670 8.309897 1.104246 5.486212 7.855500 8.768625 2.203656 6.920419 4.197318 10.074544 4.895266 10.430562 9.631759 1.790114 0.000000 6.720206 2.462319 4.075884 3.966509 5.288139 4.353524 4.067469 2.074742 2.647472 5.040019 1.099000 2.629851 3.979784 4.852067 3.390391 5.711059 5.052423 7.121625 5.009034 4.004292 5.333688 5.981715 0.000000 7.831058 2.459455 2.537049 2.881719 4.096626 4.133977 2.922935 2.126345 3.993609 4.424184 1.109462 3.373143 4.353534 4.604735 2.785937 4.285761 5.665429 5.783275 6.034094 5.332800 4.917888 5.142301 1.818834 0.000000 12.100246 4.633132 4.782912 3.817563 4.899231 9.209703 7.736195 7.162287 8.149466 2.169754 5.802391 8.108020 9.284660 1.104470 7.883399 6.328478 10.453848 7.196636 10.465697 9.407585 2.553250 2.540178 5.838694 5.701073 0.000000 11.524385 4.195746 3.295399 3.049554 4.499141 8.368066 6.779045 6.268533 7.454693 2.193717 4.846318 7.324216 8.506371 1.104103 6.970758 5.711200 9.740980 6.836791 9.821537 8.784052 3.124189 2.560378 4.898484 4.478831 1.789238 0.000000 10.347811 3.164275 4.048048 3.071498 4.501104 7.696785 6.482387 5.553265 6.377324 2.194581 4.180821 6.404423 7.639796 1.103962 6.431751 5.800447 8.767992 6.904388 8.719125 7.634487 2.557878 3.122149 4.103938 4.242343 1.788675 1.790569 0.000000 9.417486 3.633719 3.852607 3.037915 2.128652 4.435686 2.328363 4.062442 6.413936 4.623117 4.048580 5.301446 5.463796 5.837327 3.314260 1.103078 6.775435 2.197959 7.691632 7.525035 4.682319 4.881994 5.135578 3.811788 6.739115 6.075398 5.932044 0.000000 10.868667 4.565016 3.151202 2.983847 2.123766 5.818695 3.464225 5.194241 7.610495 4.447110 4.852097 6.560544 6.855879 5.660068 4.567712 1.106311 8.218218 2.197078 9.097982 8.821765 4.824818 4.345283 5.868513 4.231098 6.523572 5.653133 6.043888 1.796129 0.000000 2.961296 6.823426 8.856839 8.555513 8.801789 2.894289 5.273888 4.462269 3.996673 10.032725 5.866479 3.449214 2.190481 10.435474 4.262560 8.317630 1.091860 9.155430 2.208335 3.478969 9.929315 10.871267 6.073557 6.526847 11.395453 10.682943 9.742883 7.223623 8.698386 0.000000 11.533929 5.992582 5.646336 4.925019 3.385831 6.425231 4.481166 6.535967 8.871692 6.077912 6.582272 7.702636 7.627695 7.515335 5.585416 2.159926 8.834041 1.105671 9.900027 9.901056 6.045886 5.923716 7.665512 6.255930 8.234704 7.759733 7.865133 2.539609 2.544477 9.072728 0.000000 12.433709 5.850215 5.238419 4.310905 2.666121 7.497323 5.386770 7.083504 9.365119 4.995233 6.762184 8.343885 8.547210 6.490406 6.427013 2.180123 9.825957 1.103499 10.732052 10.514229 4.976938 4.603936 7.766813 6.380777 7.052183 6.764520 7.031328 3.113207 2.540859 10.218033 1.792492 0.000000 11.191987 5.153452 5.685463 4.343140 2.663049 6.489141 4.742141 6.303258 8.423532 5.143651 6.210893 7.397951 7.481967 6.637371 5.610673 2.177603 8.660880 1.103275 9.573142 9.455228 4.829045 5.103815 7.228413 6.110856 7.242712 7.113870 6.928179 2.545548 3.111804 9.002473 1.791097 1.792671 0.000000 2.924244 6.039724 8.514651 8.183889 9.139768 5.219498 6.792440 4.555984 2.105182 9.115838 5.115002 3.275659 3.845044 8.879001 5.578779 9.338465 3.469992 10.510325 2.186291 1.093016 9.062509 10.158901 4.503939 6.031308 9.671335 9.121237 7.898647 8.451246 9.706720 4.384624 10.863474 11.383411 10.335606 0.000000 0.4847510 0.1032165 0.0932320 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 65438 LenC2= 10810 LenP2D= 31864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.23D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2358.41098744682 -2358.22217324080 0.188814206020 -2358.70134913366 -0.479175892852 -2358.62898434609 0.072364787569 -2358.82832196563 -0.199337619547 -2358.87111943144 -0.042797465805 -2358.87297837696 -0.001858945519 -2358.87363440446 -0.000656027500 -2358.87368129376 -0.000046889307 -2358.87375806120 -0.000076767434 -2358.87375508760 0.000002973598 -2358.87375944584 -0.000004358239 -2358.87375945859 -0.000000012751 -2358.87375958481 -0.000000126221 -2358.87375959528 -0.000000010474 -2358.87375959650 -0.000000001219 -2358.87375959653 -0.000000000029 -2358.87375959653 0.000000000005 -2358.87375960 18 2.352120780996e+03 -9.894566069505e+03 3.023108773749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65466898e-01 4.12398257e-01 6.67294638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047366363 -0.004774939 0.016563283 -0.037839097 0.011934466 0.027075911 0.016742213 0.015336786 -0.072442447 0.021443737 0.021929587 0.044566002 0.015078708 -0.023350288 0.016554360 -0.008253102 -0.003606290 0.003731829 0.061288708 -0.023243800 -0.019383793 -0.016554705 -0.006165631 0.001922823 0.012594071 -0.003865587 -0.004610405 0.008044118 -0.002739357 0.008026233 -0.007109178 0.005357672 -0.017866019 -0.006031642 -0.013186652 -0.000331429 0.008890476 0.017567295 -0.002741040 0.000699701 0.017121773 0.000335904 -0.046053636 0.033416395 0.007180819 -0.000960865 -0.013955826 0.003823593 0.000172202 -0.006113135 -0.000171189 0.001177640 -0.008827399 0.000965765 0.028706049 0.007863655 -0.010165864 -0.000007852 0.009448568 0.000426212 -0.003478640 -0.002716846 -0.006242487 -0.006164788 -0.002530385 -0.005329057 0.000770036 -0.013019516 0.000622453 0.000841700 0.000426577 0.011902543 0.002222490 0.000692068 0.003384054 0.000499227 -0.002771132 -0.002857076 -0.003991177 -0.002378530 -0.000373109 0.005496168 -0.000098159 -0.000812151 -0.001817541 -0.000028909 -0.000586357 -0.000338391 -0.001014877 0.000176400 0.000251632 -0.004815206 -0.003527976 0.004466586 0.001849763 -0.000290629 -0.003935037 0.000381185 0.000556545 0.000516552 -0.004123326 -0.000083704 0.072442447 0.016154942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2358.91690470398 -2358.91693773111 -0.000033027134 -2358.91693700768 0.000000723425 -2358.91693793300 -0.000000925312 -2358.91693797731 -0.000000044311 -2358.91693799110 -0.000000013792 -2358.91693799160 -0.000000000497 -2358.91693799175 -0.000000000158 -2358.91693799175 0.000000000006 -2358.91693799 9 2.350902160023e+03 -9.760640777233e+03 2.957016154990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728133 -88.103197 -88.065841 -76.468785 -18.855905 -18.797572 -18.791187 -14.098276 -14.045459 -10.082757 -10.015061 -10.011256 -9.999707 -9.987792 -9.974507 -9.966666 -9.948487 -9.939923 -9.907180 -9.890323 -9.207009 -7.703230 -7.666232 -7.033080 -7.018846 -7.018554 -6.441632 -5.725900 -5.722652 -5.712687 -5.692267 -5.679592 -5.678386 -4.659005 -4.657975 -4.655534 -1.066276 -0.990772 -0.942207 -0.939277 -0.898778 -0.819990 -0.764430 -0.749910 -0.732885 -0.706948 -0.690516 -0.667331 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97480 1.01007 1.09163 0.93314 1.78196 1.80328 1.80205 0.22887 0.22706 0.22776 0.65949 0.93224 0.91017 0.56462 0.95867 0.96018 0.74112 1.22723 0.97911 1.00800 1.07719 0.90156 1.78962 1.81028 1.79299 0.21293 0.20965 0.21263 0.57187 0.84281 0.61634 0.48364 0.97459 0.53339 0.74113 1.22723 0.97894 1.00901 1.07428 0.94202 1.80331 1.80452 1.78513 0.21137 0.21117 0.21376 0.74252 0.75924 0.51906 0.90090 0.92624 0.40597 0.74238 1.22708 0.95697 1.02463 0.99963 0.64140 1.82831 1.82772 1.83140 0.16639 0.16669 0.16318 0.52622 0.52107 0.59961 0.50868 0.37797 0.40158 1.13250 0.85933 0.94266 0.96595 1.22480 0.96940 1.18209 0.48200 0.26609 0.45146 1.13248 0.85914 0.96334 0.90509 0.98056 1.17241 1.24228 0.17704 0.35533 0.44782 1.13253 0.85912 0.98040 0.84493 1.07888 1.23820 1.06357 0.23416 0.37554 0.36878 1.15916 0.83102 0.82347 0.70478 0.97778 0.97182 1.14916 0.05820 0.08521 0.40572 1.15973 0.83036 0.88733 0.73633 0.95580 1.10942 0.86707 -0.02957 0.22426 0.26144 1.17429 0.81426 0.71752 0.74459 0.90714 0.86644 0.90004 0.20583 0.09305 0.18782 1.17433 0.81422 0.72075 0.85426 0.88440 0.85889 0.88091 0.14962 0.19668 0.14960 1.17423 0.81415 0.76918 0.24700 0.83510 0.92206 0.85244 -0.07266 0.16774 0.18689 1.17433 0.81401 0.77220 0.29853 0.89148 0.83887 0.84798 -0.10842 0.01820 0.18540 1.17422 0.81441 0.72308 0.68380 0.93462 0.83822 0.93869 0.20396 0.10589 0.21091 1.17449 0.81424 0.79371 0.16278 0.83435 0.82666 0.80959 0.05630 0.15637 0.14692 1.17446 0.81422 0.75127 0.61192 0.97496 0.70361 0.89044 0.16455 0.00696 0.12639 1.17434 0.81411 0.75182 0.53620 0.89695 0.94788 0.78549 0.02627 0.10612 0.19542 1.17423 0.81437 0.72715 0.67664 0.91246 0.88984 0.91568 0.19224 0.15771 0.19790 1.17447 0.81401 0.75008 0.62424 0.76612 0.93832 0.83897 -0.06643 -0.06430 0.23900 1.17439 0.81415 0.76365 0.50861 0.85829 0.94120 0.79086 0.15711 0.13660 0.20802 0.50403 0.21842 0.50378 0.20777 0.50381 0.18154 0.49161 0.18545 0.50837 0.25900 0.50627 0.25072 0.50652 0.25516 0.51129 0.22359 0.51198 0.25849 0.50437 0.20550 0.50606 0.27882 0.50896 0.26493 0.50881 0.26127 0.51085 0.21520 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 Cl S S P O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.033846 0.015047 -0.255808 0.489077 -0.476270 -0.235490 -0.176109 -0.166329 -0.002159 -0.610989 -0.683660 0.103861 0.267415 -0.627794 0.224595 -0.218765 -0.234601 -0.658227 -0.014484 -0.352876 0.277548 0.288450 0.314647 0.322937 0.232629 0.243014 0.238321 0.265121 0.229533 0.290136 0.215116 0.226104 0.229911 0.273948 0.00000 -7.31882691e-02 3.93163832e-01 7.21142152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1860 0.9993 1.8330 2.0959 -138.6122 -142.7266 -153.3981 4.6528 10.6982 2.1603 6.3001 2.1857 -8.4858 4.6528 10.6982 2.1603 -128.2062 -68.1189 49.3665 -43.0721 -20.6626 50.7274 -77.3034 -24.7677 31.6728 19.5889 -11533.5662 -2329.4423 -858.1151 -549.3035 149.7716 -569.6548 -93.1125 28.8499 -100.5315 -2063.0892 -2152.0042 -550.8409 104.4027 49.4904 -206.2387 0 -2358.916938 9.715E-9 3.108E-5 4.6839787,1.6250063,-6.308985,3.4592637,7.9538333,1.6061475 C01 [X(C11H14Cl1N2O3P1S2)] -0.0731883 0.3931638 0.7211422 @ 0.000038575 0.000002156 -0.000013975 0.000080440 -0.000003256 0.000016244 0.000020753 -0.000002814 -0.000030403 -0.000087243 0.000033567 0.000095057 0.000036614 0.000011847 0.000028818 0.000023808 0.000026973 0.000012985 0.000026585 0.000012551 0.000002280 0.000049695 0.000057449 0.000046602 0.000028368 0.000001750 0.000005110 -0.000004040 -0.000019771 -0.000021715 -0.000121738 -0.000027532 -0.000115092 0.000006500 0.000001807 0.000023824 -0.000015828 -0.000020191 -0.000038538 -0.000004838 0.000013373 0.000000120 -0.000065273 -0.000062894 -0.000015168 0.000002353 -0.000047800 -0.000038960 0.000042229 0.000003437 -0.000017061 -0.000014017 -0.000000012 0.000021746 -0.000081220 0.000006637 0.000012657 0.000005240 -0.000014627 -0.000023351 0.000002936 0.000007624 0.000003951 -0.000002003 0.000002729 0.000002614 0.000016513 0.000000228 -0.000003079 0.000022818 -0.000000378 0.000019578 0.000000085 0.000001127 0.000000928 -0.000000066 -0.000000677 -0.000003334 -0.000002618 -0.000001568 -0.000002275 -0.000004356 0.000011206 0.000016995 -0.000003641 0.000002680 0.000006843 -0.000001949 -0.000006382 -0.000002661 0.000003031 0.000004577 0.000001151 0.000002709 0.000008441 0.000011407 -0.000000872 -0.000002726 0.000007093 0.000000448 0.000000467 -0.000010389 338.6860609999999 AuxInfo=1/0/N:17,20,11,19,13,12,15,1,9,8,7,6,2;18,14,16,10,5,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;7.1/rA:34ClS1S1POOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216558 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14ClN2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.6860609999999 0 1 AuxInfo=1/0/N:17,20,11,19,13,12,15,1,9,8,7,6,2;18,14,16,10,5,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;7.1/rA:34ClS1S1POOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-738.inp" -scrdir="/scratch/" chk=000216558-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 000216558 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 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 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 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000814 0.000116 0.131878 0.029610 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.290509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2093.8055691030 260 584 260 91 91 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 34 34 34 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 0 338.6860609999999 AuxInfo=1/0/N:17,20,11,19,13,12,15,1,9,8,7,6,2;18,14,16,10,5,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;7.1/rA:34ClS1S1POOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.922781 0.000000 10.356800 3.700037 0.000000 10.013043 2.356366 2.082197 0.000000 10.604679 3.302697 3.269023 1.735684 0.000000 5.322282 4.673596 6.185697 5.949292 6.104058 0.000000 7.538458 3.712830 4.202939 4.078222 4.067324 2.379786 0.000000 5.903641 2.801610 4.530074 4.295776 5.019684 2.305700 2.398484 0.000000 4.086567 4.169863 6.504590 6.199302 7.132555 3.603330 4.783284 2.469159 0.000000 11.196354 3.292549 3.395455 1.875739 2.729490 7.601095 5.891388 5.810682 7.317052 0.000000 6.982885 1.897318 3.484065 3.249403 4.380573 3.719092 3.046821 1.456524 3.068663 4.613830 0.000000 4.511765 3.745617 5.869681 5.582308 6.303456 2.310640 3.516868 1.410778 1.341883 6.945282 2.544170 0.000000 4.054076 4.747183 6.717643 6.433743 6.851608 1.404698 3.484650 2.272173 2.454926 7.926497 3.682791 1.418008 0.000000 11.246924 3.708779 3.763492 2.844665 4.146124 8.189089 6.693185 6.130822 7.248314 1.537001 4.757599 7.131999 8.296769 0.000000 6.345468 3.505011 4.727071 4.527799 4.807353 1.471689 1.233707 1.405675 3.610700 6.236091 2.534464 2.308852 2.306606 6.839291 0.000000 10.455546 4.050274 3.638798 2.794779 1.497733 5.514523 3.314586 4.940939 7.282081 4.168890 4.667251 6.241366 6.512353 5.504563 4.324684 0.000000 2.793286 5.947331 8.082057 7.774984 8.181757 2.535626 4.819921 3.596187 2.904843 9.194152 4.937157 2.439656 1.395010 9.500663 3.681024 7.842192 0.000000 11.424521 5.250978 5.059825 4.065056 2.412082 6.471554 4.455409 6.227881 8.510286 5.051597 6.075257 7.437063 7.547544 6.524239 5.479679 1.524949 8.799126 0.000000 1.814903 6.196085 8.552502 8.224362 8.844116 3.732416 5.813776 4.088965 2.440603 9.468785 5.191726 2.698378 2.366716 9.568560 4.597794 8.710419 1.420002 9.747312 0.000000 2.787169 5.434899 7.857832 7.532300 8.376563 4.129619 5.786190 3.650919 1.372674 8.624382 4.426612 2.291334 2.752035 8.546263 4.559668 8.455705 2.481125 9.606642 1.413623 0.000000 11.057219 3.243199 4.286107 2.423064 2.813001 7.619678 6.072001 5.953102 7.341953 1.104313 4.889030 6.986691 7.910677 2.207472 6.355459 4.299971 9.117845 4.975090 9.382183 8.579963 0.000000 12.180667 4.269145 3.603512 2.414046 2.826556 8.316774 6.408764 6.643670 8.309897 1.104246 5.486212 7.855500 8.768625 2.203656 6.920419 4.197318 10.074544 4.895265 10.430561 9.631759 1.790114 0.000000 6.720205 2.462319 4.075884 3.966510 5.288139 4.353523 4.067468 2.074742 2.647472 5.040020 1.099000 2.629851 3.979783 4.852067 3.390391 5.711059 5.052423 7.121625 5.009033 4.004292 5.333687 5.981716 0.000000 7.831058 2.459455 2.537049 2.881720 4.096626 4.133977 2.922934 2.126346 3.993609 4.424185 1.109462 3.373143 4.353535 4.604736 2.785937 4.285761 5.665429 5.783275 6.034093 5.332800 4.917888 5.142301 1.818834 0.000000 12.100246 4.633132 4.782912 3.817563 4.899231 9.209703 7.736194 7.162288 8.149467 2.169754 5.802391 8.108020 9.284660 1.104469 7.883400 6.328478 10.453849 7.196636 10.465697 9.407585 2.553250 2.540179 5.838695 5.701073 0.000000 11.524384 4.195746 3.295399 3.049554 4.499141 8.368065 6.779044 6.268533 7.454693 2.193717 4.846317 7.324216 8.506371 1.104102 6.970758 5.711199 9.740980 6.836790 9.821536 8.784051 3.124189 2.560379 4.898484 4.478831 1.789238 0.000000 10.347810 3.164275 4.048049 3.071498 4.501104 7.696784 6.482386 5.553265 6.377324 2.194581 4.180821 6.404423 7.639796 1.103963 6.431751 5.800447 8.767992 6.904388 8.719125 7.634487 2.557877 3.122150 4.103938 4.242344 1.788675 1.790569 0.000000 9.417486 3.633719 3.852607 3.037915 2.128652 4.435685 2.328362 4.062442 6.413936 4.623118 4.048580 5.301446 5.463796 5.837327 3.314260 1.103078 6.775435 2.197959 7.691631 7.525035 4.682319 4.881993 5.135577 3.811788 6.739115 6.075398 5.932044 0.000000 10.868667 4.565015 3.151202 2.983847 2.123767 5.818694 3.464225 5.194241 7.610495 4.447111 4.852098 6.560544 6.855879 5.660069 4.567712 1.106311 8.218218 2.197078 9.097982 8.821765 4.824819 4.345283 5.868513 4.231099 6.523572 5.653133 6.043888 1.796129 0.000000 2.961296 6.823425 8.856838 8.555513 8.801789 2.894289 5.273888 4.462268 3.996673 10.032725 5.866479 3.449214 2.190480 10.435475 4.262560 8.317629 1.091860 9.155430 2.208334 3.478969 9.929314 10.871266 6.073557 6.526847 11.395453 10.682942 9.742882 7.223623 8.698385 0.000000 11.533928 5.992582 5.646336 4.925019 3.385831 6.425230 4.481166 6.535967 8.871692 6.077912 6.582272 7.702636 7.627695 7.515336 5.585416 2.159927 8.834041 1.105671 9.900026 9.901056 6.045887 5.923716 7.665511 6.255931 8.234704 7.759733 7.865133 2.539610 2.544477 9.072727 0.000000 12.433709 5.850215 5.238419 4.310905 2.666122 7.497323 5.386770 7.083504 9.365119 4.995234 6.762184 8.343885 8.547210 6.490406 6.427014 2.180124 9.825957 1.103499 10.732052 10.514229 4.976938 4.603936 7.766813 6.380778 7.052183 6.764520 7.031328 3.113207 2.540859 10.218033 1.792492 0.000000 11.191987 5.153452 5.685463 4.343139 2.663048 6.489140 4.742140 6.303257 8.423532 5.143651 6.210893 7.397951 7.481966 6.637371 5.610673 2.177603 8.660880 1.103275 9.573141 9.455227 4.829045 5.103815 7.228413 6.110856 7.242712 7.113869 6.928178 2.545548 3.111804 9.002472 1.791097 1.792671 0.000000 2.924244 6.039724 8.514651 8.183889 9.139767 5.219497 6.792440 4.555983 2.105182 9.115837 5.115001 3.275658 3.845043 8.879001 5.578779 9.338464 3.469992 10.510324 2.186291 1.093016 9.062508 10.158900 4.503938 6.031307 9.671335 9.121236 7.898646 8.451245 9.706719 4.384624 10.863473 11.383411 10.335605 0.000000 C11H14ClN2O3PS2 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 0 338.6860609999999 AuxInfo=1/0/N:17,20,11,19,13,12,15,1,9,8,7,6,2;18,14,16,10,5,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;7.1/rA:34ClS1S1POOO1NN2CCC3C3CC3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;;;;s4;s2s8;s8s9;s6s12;s10;s6s7s8;s5;s13;s16;s1s17;s9s19;s10;s10;s11;s11;s14;s14;s14;s16;s16;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4847510 0.1032165 0.0932320 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= 13530 NPrTT= 65438 LenC2= 10810 LenP2D= 31864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.23D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2358.45316322122 -2358.10589415267 0.347269068556 -2358.67218606471 -0.566291912042 -2358.67082532510 0.001360739609 -2358.85838699638 -0.187561671284 -2358.91244307390 -0.054056077521 -2358.91563195763 -0.003188883722 -2358.91671722383 -0.001085266207 -2358.91682208523 -0.000104861396 -2358.91682784233 -0.000005757096 -2358.91707932334 -0.000251481009 -2358.91707886371 0.000000459622 -2358.91708002798 -0.000001164268 -2358.91708070709 -0.000000679110 -2358.91708080833 -0.000000101239 -2358.91708081866 -0.000000010334 -2358.91708081958 -0.000000000919 -2358.91708081969 -0.000000000104 -2358.91708081966 0.000000000022 -2358.91708081968 -0.000000000018 -2358.91708082 20 2.350901683220e+03 -9.760639385496e+03 2.957015052353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539421. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 6.51D+02 9.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.68D+02 3.69D+00. 102 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.23D+00 1.54D-01. 102 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.53D-03 7.44D-03. 84 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 3.65D-07 4.79D-05. 20 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.97D-11 9.65D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.37D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.924 18.631 199.154 17.439 3.995 154.758 565.195 71.154 383.290 76.521 22.194 378.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2742.700S 2017-11-22T08:22:38.000+01:00 -100.72813 -88.10323 -88.06588 -76.46882 -18.85590 -18.79759 -18.79118 -14.09827 -14.04546 -10.08275 -10.01505 -10.01125 -9.99970 -9.98780 -9.97451 -9.96667 -9.94848 -9.93993 -9.90718 -9.89032 -9.20701 -7.70326 -7.66627 -7.03308 -7.01885 -7.01855 -6.44166 -5.72593 -5.72268 -5.71272 -5.69230 -5.67963 -5.67842 -4.65903 -4.65800 -4.65556 -1.06627 -0.99077 -0.94221 -0.93927 -0.89877 -0.81999 -0.76443 -0.74992 -0.73289 -0.70695 -0.69052 -0.66734 -0.63950 -0.62327 -0.61332 -0.59990 -0.56606 -0.55725 -0.53318 -0.51002 -0.50173 -0.48192 -0.47003 -0.44579 -0.44298 -0.43594 -0.42428 -0.41688 -0.41160 -0.40604 -0.39717 -0.39542 -0.39070 -0.38266 -0.37296 -0.36919 -0.35530 -0.35068 -0.34216 -0.33907 -0.33225 -0.32578 -0.32035 -0.30701 -0.29605 -0.29313 -0.28521 -0.27674 -0.27066 -0.25500 -0.24856 -0.23154 -0.22825 -0.21600 -0.21321 -0.10361 -0.09762 -0.07137 -0.05721 -0.04248 -0.03542 -0.01971 0.00034 0.02411 0.03767 0.05992 0.06992 0.08147 0.09029 0.09855 0.10098 0.10550 0.11141 0.12016 0.12356 0.13407 0.14181 0.14887 0.15302 0.15992 0.16326 0.16774 0.17219 0.17499 0.17867 0.18147 0.19299 0.19700 0.20557 0.22294 0.22954 0.24062 0.24841 0.25373 0.25765 0.26067 0.26358 0.27043 0.27280 0.27466 0.28036 0.28602 0.28872 0.29096 0.29527 0.29837 0.31180 0.31512 0.32442 0.32472 0.33935 0.34130 0.34982 0.36586 0.38330 0.38684 0.39801 0.41563 0.41979 0.43103 0.44095 0.45428 0.47576 0.47676 0.48292 0.49684 0.51655 0.52181 0.53767 0.54926 0.56705 0.57170 0.57383 0.59073 0.60351 0.61424 0.62052 0.62740 0.64449 0.64889 0.65768 0.67366 0.68980 0.70074 0.71031 0.72329 0.73376 0.75055 0.77522 0.79161 0.81068 0.82060 0.82912 0.84775 0.85262 0.85737 0.89335 0.90276 0.90548 0.91959 0.93308 0.95400 0.96242 0.99784 1.00342 1.01564 1.03008 1.04877 1.05960 1.05973 1.07309 1.08000 1.08321 1.09339 1.11657 1.14860 1.15624 1.19350 1.21956 1.23325 1.26674 1.28947 1.29906 1.37762 1.47445 1.58148 1.65149 1.69520 4.61706 4.71952 4.78321 5.12220 5.13422 5.15158 5.15929 5.19547 5.24169 5.85138 5.88352 5.88394 6.29498 7.29450 7.35633 8.79199 22.24740 22.37077 22.44558 22.49175 22.51001 22.51570 22.55510 22.58034 22.60955 22.62697 22.68710 31.45263 31.50571 41.45590 41.48011 41.50920 166.67056 191.49430 191.58066 217.69528 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 Cl S S P O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.033822 0.014977 -0.255722 0.488858 -0.476198 -0.235498 -0.176115 -0.166461 -0.002223 -0.610972 -0.683520 0.104016 0.267499 -0.627770 0.224616 -0.218765 -0.234575 -0.658166 -0.014522 -0.352911 0.277540 0.288464 0.314629 0.322915 0.232639 0.243009 0.238321 0.265100 0.229533 0.290111 0.215098 0.226092 0.229895 0.273926 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 Cl S S P O O O N N C C C C C C C C C C C -0.033822 0.014977 -0.255722 0.488858 -0.476198 -0.235498 -0.176115 -0.166461 -0.002223 -0.044968 -0.045976 0.104016 0.267499 0.086199 0.224616 0.275868 0.055536 0.012919 -0.014522 -0.078984 0.00000 -1.84920761e-02 -5.09778405e-01 -6.48051518e-01 3.29924008e+02 1.86308002e+01 1.99154196e+02 1.74390423e+01 3.99535574e+00 1.54757517e+02 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