Gaussian 09 GINC-KIMIK2070 CBGUSER 000299698 EM64L-G09RevD.01 19-Apr-2018 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 228.1656127999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18471.inp" -scrdir="/scratch/" chk=000299698.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299698 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 32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 7 11 8 8 11 11 7 8 9 16 10 17 11 12 18 19 13 20 21 14 22 23 15 24 25 15 26 27 1.8488 1.813 1.353 1.3529 1.3383 1.3438 1.5396 1.5511 1.5414 1.125 1.527 1.1183 1.5569 1.5367 1.1092 1.1108 1.5384 1.1106 1.1115 1.5009 1.1107 1.111 1.4996 1.1111 1.1097 1.3371 1.0906 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 7 8 8 9 1 1 1 6 6 10 2 2 2 3 3 6 6 6 6 12 12 18 7 7 7 13 13 20 1 1 1 4 4 5 9 9 9 14 14 22 10 10 10 15 15 24 12 12 15 13 13 14 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 8 9 16 9 16 16 6 10 17 10 17 17 3 6 11 6 11 11 12 18 19 18 19 19 13 20 21 20 21 21 4 5 8 5 8 8 14 22 23 22 23 23 15 24 25 24 25 25 15 26 26 14 27 27 95.2951 109.3197 112.3463 108.6547 111.2348 107.041 108.0637 108.3854 105.9849 106.4323 115.0031 110.3697 110.2095 101.6941 113.0609 108.2733 111.8581 112.0506 109.6831 113.5394 110.3871 109.499 109.5273 108.0348 105.5162 113.6127 110.8491 109.2095 108.6599 108.8155 105.3485 110.4015 110.6168 104.503 103.2972 115.1494 113.0108 112.7317 108.7217 110.1274 109.5054 110.4215 105.0309 112.1921 109.7389 109.0053 110.3892 110.0788 105.1927 124.3731 114.7223 120.9046 123.8155 114.9931 121.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 11 7 7 7 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 1 6 6 6 17 17 17 2 2 2 3 3 3 6 6 6 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 9 9 22 22 23 23 10 10 24 24 25 25 12 12 26 26 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 6 10 17 4 5 8 1 10 17 1 10 17 1 10 17 2 3 11 2 3 11 2 3 11 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 4 5 1 4 5 1 4 5 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 15 26 15 26 15 26 14 27 14 27 14 27 13 27 13 27 9.9737 -113.9805 128.6881 -151.5264 94.7636 -27.1551 10.8754 129.2488 -105.3172 134.8677 -106.7589 18.6751 -105.6195 12.7539 138.1879 89.083 -156.8294 -31.8624 -35.5603 78.5273 -156.5056 -153.4025 -39.3149 85.6521 75.3228 -48.1031 -163.8469 -161.7558 74.8184 -40.9254 -44.5341 -167.9599 76.2963 178.9637 56.2706 -59.364 59.2532 -63.4399 -179.0745 -66.2638 171.043 55.4084 -85.9376 35.3425 153.7307 162.7137 -76.0062 42.382 37.8578 159.1379 -82.4739 -78.872 159.5117 44.9392 45.0227 -76.5936 168.8339 159.4774 37.8611 -76.7114 46.7552 -76.3467 168.9406 170.6457 47.5438 -67.1689 -75.1362 161.7618 47.0492 84.3621 -95.6305 -154.4667 25.5407 -39.2865 140.721 -90.3952 88.7826 32.3399 -148.4823 148.032 -32.7901 -0.8684 -179.9973 179.1237 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6526 LenP2D= 21974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.63D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00441 0.00568 0.00575 0.01088 0.01379 0.01534 0.01818 0.02587 0.02722 0.03281 0.03356 0.03994 0.04133 0.04599 0.04827 0.04924 0.05053 0.05240 0.05436 0.05862 0.05881 0.06767 0.07278 0.07717 0.07951 0.08570 0.08735 0.09253 0.09374 0.09684 0.09761 0.11043 0.12548 0.12728 0.12918 0.14245 0.14512 0.15744 0.15967 0.16279 0.17202 0.17809 0.18092 0.18953 0.19551 0.20380 0.23041 0.23429 0.25400 0.26988 0.27631 0.28050 0.28398 0.29239 0.29399 0.31199 0.31242 0.31837 0.32433 0.32479 0.32493 0.32511 0.32528 0.32558 0.32623 0.32720 0.32874 0.34754 0.34833 0.43944 0.44672 0.54643 0.56302 0.56748 RFO step: Lambda=-3.06030608D-06. 1 2 3 0.00179754 0.00000244 0.00000000 0.00000287 0.00000216 0.00000216 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.68390 3.50318 2.70901 2.70102 2.66490 2.72023 2.95499 2.90205 2.93998 2.09346 2.91615 2.08085 2.93401 2.94001 2.08835 2.09331 2.94837 2.09116 2.09228 2.87631 2.08997 2.09470 2.86492 2.09200 2.08980 2.57227 2.07718 2.07743 1.58501 1.89850 2.00797 1.89058 1.91901 1.83534 1.90438 1.89359 1.87694 1.81671 2.00810 1.91715 1.94036 1.83690 1.95107 1.87778 1.94543 1.93803 1.91272 2.01567 1.90440 1.87327 1.91833 1.88308 1.86250 1.98889 1.90687 1.88830 1.90478 1.90704 1.86386 1.95448 1.96062 1.84672 1.84786 1.97288 1.88235 2.00885 1.87187 1.89731 1.89691 1.92913 1.85262 1.96824 1.90352 1.88202 1.91937 1.92782 1.85927 2.18469 2.03014 2.06830 2.16220 2.04426 2.07550 0.20989 -1.97237 2.25083 -2.69756 1.50874 -0.54091 0.18974 2.29245 -1.78563 2.35092 -1.82955 0.37555 -1.79639 0.30633 2.51143 1.46759 -2.76514 -0.61265 -0.74563 1.30483 -2.82587 -2.79355 -0.74309 1.40940 1.25668 -0.91400 -2.92595 -2.87620 1.23630 -0.77565 -0.87177 -3.04245 1.22879 3.09505 0.95955 -1.06340 0.98323 -1.15227 3.10796 -1.20993 2.93776 0.91481 -1.35709 0.78793 2.82462 2.92459 -1.21358 0.82311 0.76775 2.91276 -1.33373 -1.27084 2.89953 0.90342 0.89257 -1.22025 3.06683 2.91715 0.80433 -1.19178 0.85625 -1.28141 2.98943 2.99289 0.85524 -1.15712 -1.25810 2.88743 0.87508 1.41868 -1.71200 -2.76538 0.38712 -0.73882 2.41368 -1.57305 1.51467 0.55570 -2.63977 2.60294 -0.59253 -0.03961 -3.12643 3.09086 0.00404 0.00010 -0.00007 -0.00006 -0.00071 -0.00066 0.00063 0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00040 0.00006 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00013 -0.00002 0.00000 0.00008 0.00001 0.00001 0.00005 0.00002 0.00004 0.00002 0.00006 0.00003 0.00000 -0.00009 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00006 -0.00005 0.00002 -0.00001 0.00006 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00004 0.00004 0.00001 0.00006 -0.00005 -0.00011 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00007 0.00003 0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00002 0.00000 0.00002 0.00004 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00008 0.00005 -0.00007 -0.00004 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00096 -0.00165 -0.00016 -0.00108 -0.00154 0.00078 -0.00041 0.00040 0.00015 -0.00027 -0.00024 -0.00020 -0.00001 0.00004 -0.00001 -0.00001 0.00013 0.00001 0.00004 0.00014 0.00003 0.00013 0.00017 0.00011 0.00002 -0.00024 -0.00002 -0.00001 0.00041 0.00026 -0.00026 0.00004 0.00024 -0.00019 -0.00007 -0.00029 -0.00037 0.00000 0.00084 -0.00015 -0.00013 0.00054 -0.00023 -0.00030 -0.00011 0.00009 0.00002 0.00065 -0.00021 0.00057 -0.00056 0.00015 -0.00065 0.00020 0.00009 0.00009 0.00004 -0.00026 -0.00019 0.00034 -0.00031 0.00089 -0.00066 0.00014 -0.00044 0.00013 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1.83504 1.90481 1.89332 1.87629 1.81641 2.00895 1.91724 1.94048 1.83766 1.95029 1.87747 1.94544 1.93867 1.91242 2.01614 1.90422 1.87342 1.91807 1.88337 1.86198 1.98900 1.90696 1.88807 1.90461 1.90721 1.86390 1.95518 1.96034 1.84777 1.84769 1.97281 1.88100 2.00828 1.87194 1.89776 1.89733 1.92909 1.85230 1.96888 1.90339 1.88194 1.91934 1.92751 1.85914 2.18427 2.03013 2.06874 2.16229 2.04371 2.07598 0.20664 -1.97609 2.24741 -2.69583 1.51039 -0.53812 0.19265 2.29489 -1.78227 2.35269 -1.82826 0.37777 -1.79373 0.30851 2.51454 1.46600 -2.76627 -0.61318 -0.74639 1.30452 -2.82557 -2.79420 -0.74329 1.40981 1.25756 -0.91298 -2.92430 -2.87580 1.23686 -0.77446 -0.87197 -3.04250 1.22936 3.09445 0.95904 -1.06388 0.98290 -1.15251 3.10776 -1.21118 2.93659 0.91368 -1.35757 0.78901 2.82459 2.92304 -1.21357 0.82201 0.76596 2.91254 -1.33507 -1.27300 2.89714 0.90115 0.89029 -1.22275 3.06445 2.91427 0.80123 -1.19476 0.85620 -1.28176 2.98933 2.99291 0.85494 -1.15715 -1.25804 2.88718 0.87509 1.41837 -1.71183 -2.76567 0.38732 -0.73928 2.41371 -1.57341 1.51482 0.55559 -2.63937 2.60246 -0.59250 -0.03850 -3.12580 3.09147 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000100 0.007369 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.466747e-06 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 1 1 2 3 4 5 6 6 6 6 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 7 11 8 8 11 11 7 8 9 16 10 17 11 12 18 19 13 20 21 14 22 23 15 24 25 15 26 27 1.9494 1.8538 1.4335 1.4293 1.4102 1.4395 1.5637 1.5357 1.5558 1.1078 1.5432 1.1011 1.5526 1.5558 1.1051 1.1077 1.5602 1.1066 1.1072 1.5221 1.106 1.1085 1.5161 1.107 1.1059 1.3612 1.0992 1.0993 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 7 8 8 9 1 1 1 6 6 10 2 2 2 3 3 6 6 6 6 12 12 18 7 7 7 13 13 20 1 1 1 4 4 5 9 9 9 14 14 22 10 10 10 15 15 24 12 12 15 13 13 14 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 8 9 16 9 16 16 6 10 17 10 17 17 3 6 11 6 11 11 12 18 19 18 19 19 13 20 21 20 21 21 4 5 8 5 8 8 14 22 23 22 23 23 15 24 25 24 25 25 15 26 26 14 27 27 90.8143 108.776 115.0485 108.3225 109.9509 105.1571 109.1128 108.4946 107.541 104.0898 115.0558 109.8446 111.1742 105.2464 111.788 107.5887 111.4647 111.0407 109.591 115.4897 109.1143 107.3306 109.9123 107.8926 106.7135 113.9552 109.2554 108.1919 109.136 109.2651 106.7915 111.9834 112.3352 105.8091 105.8745 113.0379 107.8507 115.0987 107.25 108.7077 108.6848 110.5308 106.1474 112.772 109.0635 107.8319 109.9715 110.4562 106.5284 125.1736 116.3184 118.5051 123.8849 117.1273 118.9176 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 7 7 7 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 1 6 6 6 17 17 17 2 2 2 3 3 3 6 6 6 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 9 9 22 22 23 23 10 10 24 24 25 25 12 12 26 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 6 10 17 4 5 8 1 10 17 1 10 17 1 10 17 2 3 11 2 3 11 2 3 11 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 4 5 1 4 5 1 4 5 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 15 26 15 26 15 26 14 27 14 27 14 27 13 27 13 12.0258 -113.0087 128.9631 -154.559 86.4444 -30.9916 10.8711 131.3478 -102.3091 134.6979 -104.8255 21.5176 -102.9254 17.5513 143.8944 84.0867 -158.4306 -35.1023 -42.7214 74.7612 -161.9105 -160.0584 -42.5757 80.7526 72.0024 -52.3685 -167.6448 -164.7944 70.8347 -44.4416 -49.9485 -174.3194 70.4042 177.3332 54.978 -60.9286 56.3349 -66.0203 178.0731 -69.3236 168.3212 52.4146 -77.7554 45.145 161.8386 167.5666 -69.5331 47.1606 43.9887 166.8891 -76.4173 -72.8136 166.1307 51.7624 51.1406 -69.9152 175.7166 167.1403 46.0845 -68.2838 49.0595 -73.4191 171.2815 171.4802 49.0016 -66.2979 -72.0835 165.4378 50.1384 81.2845 -98.0905 -158.4446 22.1804 -42.3314 138.2935 -90.1289 86.7845 31.8391 -151.2476 149.1373 -33.9494 -2.2695 -179.131 177.0931 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 228.1656127999999 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215898 0.000000 3.898862 2.098381 0.000000 2.601852 2.660977 3.039875 0.000000 2.609362 3.508986 2.742203 2.103381 0.000000 2.753873 2.425044 2.408130 3.730859 3.158148 0.000000 1.848754 3.211454 3.690159 3.876190 3.375106 1.539611 0.000000 2.669199 1.353027 1.352945 2.446579 2.421874 1.551125 2.521223 0.000000 3.997057 2.769526 3.122747 4.877671 4.627011 1.541365 2.559440 2.552193 0.000000 2.702707 4.649303 4.678493 4.919669 3.858167 2.586441 1.527039 3.728489 3.572712 0.000000 1.813017 2.361250 2.415753 1.338279 1.343849 2.540984 2.706210 1.556870 3.874630 3.674941 0.000000 4.994926 4.301355 4.349131 6.244122 5.653280 2.574752 3.241321 3.914832 1.536733 3.680223 5.110455 0.000000 4.146119 5.452945 5.315806 6.210674 5.050595 3.119165 2.565239 4.569816 3.570112 1.538395 4.910873 3.019113 0.000000 5.016537 5.067644 5.451274 6.787858 6.234397 3.259353 3.206537 4.720995 2.529154 3.356289 5.636481 1.500864 2.503719 0.000000 4.671191 5.545200 5.825595 6.783360 6.009059 3.471923 2.933074 4.983223 3.322608 2.521575 5.566345 2.511272 1.499631 1.337113 0.000000 3.374055 3.303558 2.515906 4.247806 3.108883 1.125026 2.178109 2.166672 2.171836 2.578841 2.975192 2.692639 2.860592 3.507039 3.572221 0.000000 2.416242 3.443584 4.393807 4.492087 4.376025 2.195368 1.118313 3.164819 2.573793 2.182279 3.502940 3.165808 2.880301 2.797337 2.667693 3.023137 0.000000 3.988597 2.689936 3.734412 4.956784 5.112907 2.190302 2.728968 2.929526 1.109236 3.945702 4.125839 2.175200 4.077556 2.674102 3.531229 3.095698 2.319795 0.000000 4.698822 2.692500 2.765100 5.023746 4.875124 2.180063 3.496576 2.649429 1.110798 4.534634 4.169818 2.156936 4.523272 3.438746 4.344383 2.611856 3.607834 1.767341 0.000000 2.845929 4.900675 4.527693 4.729775 3.271580 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5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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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 0.74106 1.22733 0.97782 1.00752 1.08510 0.82048 1.78975 1.80261 1.80459 0.21218 0.20993 0.20949 0.59038 0.75805 0.78455 0.27356 0.67654 0.68555 1.13094 0.86130 1.02588 0.90523 1.40544 1.28944 1.25041 0.46660 0.41492 0.37713 1.13094 0.86130 1.02584 0.90335 1.38487 1.30763 1.25330 0.45551 0.42698 0.38459 1.13095 0.86129 1.02833 0.89628 1.14843 1.41525 1.38001 0.30314 0.47857 0.45538 1.13096 0.86128 1.02720 0.89674 1.39632 1.34920 1.19709 0.48001 0.43667 0.33167 1.17429 0.81405 0.72566 0.56046 0.83929 0.88088 0.91692 0.02103 -0.03373 0.14510 1.17436 0.81400 0.70982 0.80334 0.82473 0.86822 0.91470 0.16152 0.12186 0.27263 1.17458 0.81371 0.78943 0.36089 0.95492 0.80732 0.66463 0.09175 0.05941 0.04536 1.17428 0.81418 0.72415 0.63821 0.86350 0.87840 0.92242 0.06349 0.15974 0.20045 1.17432 0.81415 0.72691 0.59585 0.86826 0.88180 0.90464 0.05392 0.14612 0.16573 1.17450 0.81385 0.76848 0.58713 0.78859 0.91651 0.75626 0.09588 0.13681 0.11727 1.17424 0.81420 0.72323 0.66363 0.86401 0.91744 0.90232 0.07054 0.19688 0.15936 1.17424 0.81420 0.72328 0.65195 0.87336 0.91635 0.89481 0.09626 0.19119 0.15208 1.17442 0.81409 0.75514 0.46841 0.82446 0.92736 0.84947 0.16808 0.00696 0.16998 1.17442 0.81409 0.75434 0.48421 0.82855 0.93305 0.84144 0.18256 0.04348 0.13618 0.50323 0.24405 0.50616 0.16975 0.51117 0.25204 0.51169 0.24156 0.50944 0.24511 0.51106 0.26580 0.51214 0.26958 0.51202 0.28235 0.51360 0.27910 0.51162 0.26692 0.51952 0.24814 0.51958 0.25036 -4.9195 -0.0868 0.2854 4.9285 -102.4215 -93.6820 -95.8095 0.5047 1.4177 -0.4663 -5.1172 3.6223 1.4949 0.5047 1.4177 -0.4663 -7.5464 41.7107 22.4932 -17.8865 9.6602 -1.7244 -7.8802 12.7739 6.1231 1.4185 -2689.3412 -1046.7332 -408.3327 72.0851 71.7391 53.4638 -41.7963 29.5494 -46.4693 -582.5743 -500.2976 -247.4340 -15.4080 10.7125 18.0167 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 0 228.1656127999999 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196767 0.000000 4.027102 2.275008 0.000000 2.717072 2.736730 3.017466 0.000000 2.745342 3.632307 2.730667 2.274048 0.000000 2.859979 2.459210 2.451070 3.780986 3.055085 0.000000 1.949438 3.188782 3.766717 3.989779 3.338911 1.563713 0.000000 2.723130 1.433549 1.429317 2.472436 2.419276 1.535700 2.519809 0.000000 4.140066 2.793431 3.096989 4.942347 4.528179 1.555772 2.631659 2.531652 0.000000 2.827542 4.665880 4.780032 5.048209 3.802756 2.621148 1.543163 3.755834 3.635948 0.000000 1.853804 2.410563 2.459073 1.410203 1.439482 2.523476 2.709173 1.552609 3.877921 3.700129 0.000000 5.170216 4.342661 4.383899 6.345829 5.568697 2.631381 3.329639 3.940456 1.555786 3.767370 5.149681 0.000000 4.292276 5.475420 5.377808 6.318223 4.927258 3.139995 2.602064 4.581366 3.611229 1.560212 4.922203 3.083657 0.000000 5.194681 5.090419 5.511260 6.939730 6.172587 3.312165 3.286622 4.752732 2.597331 3.411973 5.689669 1.522079 2.540135 0.000000 4.853501 5.573120 5.903998 6.950945 5.946206 3.522972 3.008660 5.020609 3.397911 2.561985 5.622235 2.560572 1.516050 1.361186 0.000000 3.434586 3.338993 2.516519 4.194874 2.858016 1.107811 2.182107 2.115483 2.185481 2.615071 2.878146 2.806060 2.906286 3.597791 3.649097 0.000000 2.461292 3.339868 4.428922 4.590243 4.337414 2.196985 1.101137 3.121317 2.661471 2.195768 3.478666 3.264077 2.946326 2.918350 2.792571 3.027138 0.000000 4.125103 2.579346 3.651340 5.017387 5.047876 2.183500 2.818802 2.854132 1.105109 4.043285 4.116238 2.193826 4.172571 2.797751 3.677382 3.092142 2.450691 0.000000 4.809689 2.795461 2.662556 5.029135 4.705350 2.161998 3.541613 2.613277 1.107733 4.555854 4.133768 2.169450 4.516819 3.507815 4.398805 2.554813 3.687773 1.775513 0.000000 2.923325 4.931609 4.633341 4.805123 3.175591 2.915773 2.175363 3.795643 4.185406 1.106596 3.473353 4.420440 2.188782 4.315559 3.498081 2.584704 3.092490 4.744718 4.937572 0.000000 2.965441 5.301794 5.704279 5.508620 4.476786 3.549542 2.161953 4.554644 4.494968 1.107186 4.278720 4.598501 2.190897 3.943562 2.908495 3.690526 2.464049 4.703483 5.483513 1.777165 0.000000 6.118494 4.837077 4.919441 7.092079 6.472375 3.533705 4.344109 4.648837 2.159657 4.865518 5.996024 1.105967 4.116777 2.149061 3.403271 3.741751 4.158758 2.559227 2.372524 5.523095 5.662013 0.000000 5.456495 4.838003 4.350399 6.523970 5.389579 2.812489 3.632457 4.136119 2.180695 3.751741 5.262028 1.108468 2.880933 2.174592 2.805462 2.532754 3.860539 3.096959 2.542528 4.181450 4.701181 1.770240 0.000000 4.663054 5.382136 4.874678 6.275675 4.702961 2.929739 2.955585 4.354158 3.337531 2.188167 4.870941 2.735011 1.107041 2.720398 2.161117 2.375264 3.484901 4.144590 4.040828 2.443696 3.087874 3.731596 2.170916 0.000000 4.994949 6.517351 6.329805 7.122238 5.574259 4.182576 3.522743 5.565697 4.709847 2.171161 5.733913 4.068900 1.105874 3.382874 2.166391 3.835410 3.867945 5.266406 5.589702 2.536001 2.432419 5.040424 3.749520 1.773434 0.000000 5.897009 5.602871 6.297223 7.660474 7.114225 4.176250 4.089637 5.507489 3.236024 4.332654 6.492597 2.237968 3.521888 1.099199 2.118765 4.601396 3.476154 3.118669 4.072489 5.308873 4.700440 2.396640 3.053956 3.796513 4.255626 0.000000 5.352213 6.363225 6.897161 7.674325 6.759269 4.469313 3.687202 5.911088 4.356661 3.120847 6.383477 3.540981 2.242053 2.123327 1.099329 4.669985 3.285089 4.452650 5.392220 4.101072 3.079967 4.256345 3.860877 3.092385 2.475324 2.417353 0.000000 0.8866409 0.4043403 0.3353020 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6504 LenP2D= 21836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.88D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1184.41045867589 -1184.43651363839 -0.026054962498 -1184.68062320503 -0.244109566644 -1184.68385491042 -0.003231705384 -1184.68811862319 -0.004263712775 -1184.68823593026 -0.000117307070 -1184.68827031247 -0.000034382208 -1184.68827376243 -0.000003449961 -1184.68836919827 -0.000095435841 -1184.68836962475 -0.000000426475 -1184.68836956608 0.000000058663 -1184.68836967708 -0.000000110997 -1184.68836968098 -0.000000003897 -1184.68836968149 -0.000000000517 -1184.68836968152 -0.000000000023 -1184.68836968151 0.000000000003 -1184.68836968 16 1.181149850269e+03 -5.343608377753e+03 1.704440731230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93547682e+00 -3.41497988e-02 1.12289806e-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 16 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008349893 -0.025413703 -0.032123923 0.006316264 0.027081219 -0.060572496 0.017286135 0.022704002 0.059931092 0.056028189 0.018414410 -0.033996094 0.002195929 -0.023246606 0.071097955 -0.000373572 0.002363108 0.009358863 -0.012846670 0.000624154 -0.006750592 -0.025552732 -0.037692328 0.006558328 0.007310729 0.013976798 0.000013097 -0.004831907 -0.012131686 0.005766167 -0.044477075 0.009560212 -0.021674780 -0.004887250 0.009422013 0.009127498 -0.005586710 -0.003097356 0.013143124 -0.005676296 0.018471934 -0.003335691 -0.008053181 -0.019679815 0.002904591 0.005895372 0.002172460 -0.009263822 0.005452228 -0.002154185 0.009232159 0.001418250 -0.001338583 0.002002193 0.001252864 -0.002760139 0.000877604 0.001390266 0.002442253 -0.002570848 0.001158004 0.002687835 -0.000506257 0.001216492 -0.002396748 -0.001818335 0.002265657 0.000882700 -0.001607362 0.000661382 -0.000537855 -0.002167972 0.001742538 0.000764377 -0.001382983 -0.003705735 -0.000831109 -0.005837232 -0.003949064 -0.000287359 -0.006404285 0.071097955 0.018565455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.71930826053 -1184.71933522312 -0.000026962582 -1184.71933288449 0.000002338623 -1184.71933893676 -0.000006052264 -1184.71933900239 -0.000000065628 -1184.71933901899 -0.000000016601 -1184.71933902153 -0.000000002539 -1184.71933902165 -0.000000000120 -1184.71933902167 -0.000000000027 -1184.71933902 9 1.179964316122e+03 -5.293987404404e+03 1.680518384653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74110 1.22725 0.97884 1.00703 1.09419 0.83875 1.78925 1.80250 1.80237 0.21251 0.21016 0.21013 0.57945 0.75296 0.75209 0.33409 0.69756 0.66479 1.13102 0.86126 1.02836 0.91959 1.41069 1.30982 1.18729 0.48258 0.44701 0.38512 1.13102 0.86125 1.02889 0.91681 1.38377 1.29847 1.22623 0.46892 0.43890 0.40850 1.13103 0.86124 1.03150 0.91203 1.10947 1.41100 1.38543 0.32476 0.48547 0.47550 1.13105 0.86125 1.02958 0.91531 1.39932 1.36679 1.13358 0.50183 0.46904 0.34789 1.17430 0.81406 0.72748 0.56397 0.83653 0.87452 0.92356 -0.00396 -0.01768 0.15251 1.17449 0.81398 0.71402 0.80334 0.78658 0.85153 0.91358 0.17962 0.12756 0.24301 1.17477 0.81362 0.78588 0.42244 0.94255 0.77641 0.63981 0.07041 0.04883 0.04714 1.17430 0.81418 0.72424 0.64298 0.85757 0.86547 0.93149 0.06588 0.14269 0.20495 1.17434 0.81417 0.72754 0.60830 0.86239 0.87826 0.90565 0.05020 0.14637 0.16285 1.17475 0.81377 0.76141 0.65229 0.74161 0.89041 0.73020 0.08582 0.12846 0.11519 1.17427 0.81421 0.72263 0.67081 0.85421 0.91426 0.90334 0.07282 0.19012 0.16735 1.17427 0.81422 0.72371 0.66065 0.86374 0.91697 0.89219 0.09587 0.18384 0.15170 1.17447 0.81413 0.75513 0.48660 0.82035 0.91460 0.83913 0.16605 0.00807 0.17600 1.17446 0.81413 0.75406 0.50041 0.82556 0.92134 0.83090 0.18039 0.04197 0.14049 0.50880 0.22890 0.51223 0.17110 0.51190 0.25007 0.51191 0.24467 0.51020 0.24415 0.51247 0.26623 0.51339 0.27111 0.51188 0.27974 0.51447 0.27642 0.51229 0.26634 0.51592 0.26218 0.51545 0.26260 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 S F F F F C C C C C C C C C C H H H H H H H H H H H H 0.304981 -0.162747 -0.162753 -0.127428 -0.155634 -0.045276 -0.607718 0.278143 -0.423747 -0.330077 -0.093910 -0.484031 -0.477159 -0.154523 -0.183701 0.262298 0.316665 0.238033 0.243422 0.245654 0.221304 0.215496 0.208384 0.209104 0.221364 0.221904 0.221951 0.00000 -2.11445572e+00 -1.73971462e-01 -2.07134265e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3744 -0.4422 -0.0526 5.3928 -103.5670 -93.1907 -96.0107 0.0658 0.9764 0.4108 -5.9775 4.3988 1.5788 0.0658 0.9764 0.4108 -14.7184 41.8944 24.2698 -18.9935 8.5663 -3.8268 -9.3966 12.3076 6.3575 2.5956 -2753.7250 -1075.0817 -440.0234 72.7809 84.2029 54.7533 -44.5592 37.4093 -47.0247 -595.9527 -515.2862 -255.8177 -16.4100 12.4498 18.6375 0 -1184.719339 9.291E-9 2.418E-4 -4.4441612,3.2703847,1.1737764,0.0489283,0.7259138,0.3054328 C01 [X(C10H12F4S1)] -2.1144557 -0.1739715 -0.0207134 @ 0.000080612 -0.000018693 0.000048622 -0.000095471 -0.000103117 -0.000020704 -0.000306877 -0.000443699 -0.000480907 -0.000629225 -0.000037295 0.000199412 0.000000351 -0.000173231 0.000610064 -0.000088162 -0.000165162 -0.000006164 -0.000050905 0.000015448 -0.000004800 0.000255839 0.001043012 0.000682532 0.000057029 0.000001510 0.000041855 -0.000055750 -0.000014209 0.000053599 0.000746960 -0.000211599 -0.000993966 0.000023831 0.000113187 0.000076337 0.000089580 -0.000054953 0.000003747 -0.000066379 -0.000042895 -0.000104115 -0.000062132 0.000076565 0.000031951 0.000067625 0.000050665 -0.000022268 0.000002544 -0.000012277 0.000030864 0.000014468 0.000002814 -0.000069219 0.000013656 -0.000001256 -0.000073841 -0.000002751 0.000017619 0.000003510 0.000034460 -0.000003310 -0.000015124 0.000003352 -0.000011044 0.000034070 -0.000011398 0.000000470 -0.000004714 -0.000002466 0.000013720 0.000012913 -0.000016297 -0.000000426 -0.000006215 0.000005719 0.000015963 -0.000028998 -0.000008213 -0.000057807 0.000001559 228.1656127999999 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299698 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12F4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1656127999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18815.inp" -scrdir="/scratch/" chk=000299698-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 000299698 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 32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001069 0.000252 0.014125 0.004985 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.759328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.7853855099 182 420 182 62 62 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 27 27 27 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 0 228.1656127999999 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196766 0.000000 4.027101 2.275008 0.000000 2.717071 2.736730 3.017466 0.000000 2.745342 3.632306 2.730667 2.274047 0.000000 2.859979 2.459210 2.451070 3.780985 3.055085 0.000000 1.949439 3.188781 3.766717 3.989779 3.338912 1.563713 0.000000 2.723130 1.433548 1.429317 2.472436 2.419277 1.535700 2.519809 0.000000 4.140067 2.793431 3.096989 4.942347 4.528180 1.555773 2.631659 2.531653 0.000000 2.827542 4.665879 4.780032 5.048209 3.802757 2.621148 1.543163 3.755834 3.635949 0.000000 1.853804 2.410563 2.459073 1.410203 1.439482 2.523475 2.709173 1.552609 3.877922 3.700128 0.000000 5.170216 4.342661 4.383899 6.345829 5.568698 2.631382 3.329639 3.940456 1.555786 3.767371 5.149681 0.000000 4.292277 5.475420 5.377808 6.318223 4.927258 3.139995 2.602064 4.581366 3.611229 1.560213 4.922203 3.083658 0.000000 5.194682 5.090418 5.511260 6.939730 6.172587 3.312165 3.286622 4.752731 2.597331 3.411973 5.689669 1.522078 2.540135 0.000000 4.853502 5.573120 5.903998 6.950944 5.946207 3.522972 3.008660 5.020609 3.397910 2.561985 5.622234 2.560572 1.516051 1.361186 0.000000 3.434586 3.338993 2.516519 4.194873 2.858016 1.107811 2.182107 2.115483 2.185481 2.615070 2.878145 2.806060 2.906286 3.597791 3.649097 0.000000 2.461292 3.339868 4.428921 4.590243 4.337413 2.196985 1.101136 3.121316 2.661472 2.195767 3.478666 3.264077 2.946326 2.918351 2.792571 3.027137 0.000000 4.125103 2.579346 3.651340 5.017387 5.047876 2.183501 2.818801 2.854132 1.105110 4.043286 4.116237 2.193826 4.172572 2.797752 3.677382 3.092142 2.450691 0.000000 4.809690 2.795462 2.662557 5.029136 4.705350 2.161999 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1.107041 2.720397 2.161117 2.375264 3.484900 4.144590 4.040828 2.443696 3.087874 3.731597 2.170916 0.000000 4.994949 6.517351 6.329804 7.122237 5.574259 4.182576 3.522743 5.565697 4.709847 2.171161 5.733913 4.068900 1.105873 3.382874 2.166392 3.835410 3.867945 5.266407 5.589701 2.536001 2.432419 5.040424 3.749519 1.773434 0.000000 5.897010 5.602871 6.297224 7.660473 7.114225 4.176251 4.089637 5.507489 3.236024 4.332654 6.492597 2.237968 3.521888 1.099199 2.118765 4.601397 3.476154 3.118670 4.072488 5.308873 4.700440 2.396640 3.053956 3.796513 4.255626 0.000000 5.352214 6.363225 6.897161 7.674325 6.759269 4.469313 3.687202 5.911088 4.356661 3.120847 6.383477 3.540981 2.242053 2.123327 1.099329 4.669985 3.285089 4.452651 5.392220 4.101072 3.079967 4.256345 3.860877 3.092385 2.475324 2.417353 0.000000 C10H12F4S 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 0 228.1656127999999 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,2,3,4,5,1/E:(11,12)(13,14)/CRV:1.3,2.3/rA:27SFFFFCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s2s3s6;s6;s7;s1s4s5s8;s9;s10;s12;s13s14;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8866410 0.4043403 0.3353020 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= 7021 NPrTT= 35330 LenC2= 6504 LenP2D= 21836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.88D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1184.43647602988 -1183.95042071409 0.486055315786 -1184.64181906257 -0.691398348483 -1184.70982056403 -0.068001501452 -1184.71677450147 -0.006953937446 -1184.71887906879 -0.002104567320 -1184.71925372607 -0.000374657277 -1184.71934688926 -0.000093163190 -1184.71936073724 -0.000013847985 -1184.71936332889 -0.000002591650 -1184.71936194644 0.000001382452 -1184.71936215495 -0.000000208509 -1184.71936212654 0.000000028409 -1184.71936221884 -0.000000092301 -1184.71936222126 -0.000000002412 -1184.71936222154 -0.000000000287 -1184.71936222156 -0.000000000022 -1184.71936222158 -0.000000000020 -1184.71936222 18 1.179964307754e+03 -5.293987792345e+03 1.680518736859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741766. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.86D-15 1.19D-09 XBig12= 1.68D+02 6.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.86D-15 1.19D-09 XBig12= 4.27D+01 1.90D+00. 81 vectors produced by pass 2 Test12= 8.86D-15 1.19D-09 XBig12= 3.27D-01 6.52D-02. 81 vectors produced by pass 3 Test12= 8.86D-15 1.19D-09 XBig12= 2.08D-04 1.86D-03. 55 vectors produced by pass 4 Test12= 8.86D-15 1.19D-09 XBig12= 3.34D-08 2.30D-05. 6 vectors produced by pass 5 Test12= 8.86D-15 1.19D-09 XBig12= 3.61D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.19D-09 XBig12= 1.50D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.195 -0.383 123.755 1.621 0.963 95.832 209.452 4.671 225.705 6.385 5.811 186.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.800S 2018-04-19T16:32:14.000+02:00 -88.11659 -24.30470 -24.29664 -24.29646 -24.29563 -10.10846 -10.09584 -9.96862 -9.95521 -9.92390 -9.92381 -9.91824 -9.91778 -9.91483 -9.91432 -7.71792 -5.74114 -5.73687 -5.72663 -1.16464 -1.14547 -1.10549 -1.09732 -0.81595 -0.75831 -0.73623 -0.71169 -0.68710 -0.63922 -0.61855 -0.57255 -0.55900 -0.54783 -0.51576 -0.51099 -0.49335 -0.48398 -0.47110 -0.45005 -0.44243 -0.42903 -0.41413 -0.40399 -0.39145 -0.38210 -0.37596 -0.36963 -0.36605 -0.35831 -0.35369 -0.34741 -0.34543 -0.34370 -0.33478 -0.32939 -0.32485 -0.31375 -0.30080 -0.29901 -0.28995 -0.23878 -0.22494 -0.05528 -0.04071 -0.02631 -0.01264 0.01236 0.05763 0.07325 0.08358 0.08610 0.09134 0.10187 0.10866 0.11712 0.12209 0.12455 0.13549 0.14005 0.15342 0.15747 0.16452 0.17207 0.18209 0.19693 0.19891 0.21874 0.22899 0.24277 0.25110 0.25421 0.26905 0.27179 0.29352 0.29589 0.30803 0.31515 0.32164 0.32981 0.33840 0.34902 0.36428 0.37310 0.37538 0.38581 0.39301 0.40533 0.41730 0.41957 0.44907 0.45093 0.46021 0.46878 0.48568 0.49570 0.50693 0.53369 0.56305 0.57157 0.59067 0.60943 0.61052 0.64818 0.70136 0.72008 0.76272 0.77669 0.81573 0.83382 0.85207 0.85935 0.87631 0.90911 0.93255 0.94438 0.96124 0.97225 0.99782 1.01185 1.02781 1.04307 1.05794 1.06573 1.08350 1.09069 1.09393 1.10332 1.11894 1.13753 1.14180 1.17186 1.18668 1.23480 1.25010 1.27025 1.30808 1.37018 1.40737 1.48770 1.85451 1.91119 1.97533 2.04310 5.11911 5.13528 5.22396 7.39369 22.31175 22.40959 22.45602 22.52610 22.55374 22.59699 22.64300 22.65060 22.66892 22.69865 52.93548 52.96850 52.97894 53.01050 191.63838 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 S F F F F C C C C C C C C C C H H H H H H H H H H H H 0.305024 -0.162777 -0.162749 -0.127443 -0.155632 -0.045728 -0.607566 0.278270 -0.423660 -0.330103 -0.093989 -0.483873 -0.476968 -0.154611 -0.183768 0.262426 0.316648 0.238014 0.243413 0.245667 0.221306 0.215479 0.208346 0.209063 0.221323 0.221919 0.221972 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 S F F F F C C C C C C C C C C 0.305024 -0.162777 -0.162749 -0.127443 -0.155632 0.216698 -0.290919 0.278270 0.057767 0.136870 -0.093989 -0.060048 -0.046582 0.067308 0.038203 0.00000 -2.10325311e+00 -2.78090356e-01 -3.43304044e-02 1.36194767e+02 -3.83330151e-01 1.23755240e+02 1.62051569e+00 9.62639283e-01 9.58316699e+01 -10.6215 -0.0007 0.0018 0.0022 1.4619 8.8905 45.1944 64.3175 102.1267 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 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 45.1224 64.2791 102.1122 167.4544 186.4436 203.9647 218.3762 243.1631 247.1452 267.0464 290.2981 310.7208 315.5310 347.7901 385.4619 393.7345 425.1340 468.8303 492.2402 529.1663 544.4897 551.8560 585.9021 666.6877 732.7406 757.1782 794.3001 836.8574 855.3481 876.4423 888.4409 937.8776 941.7288 959.4619 978.3115 994.4061 1010.0494 1015.8468 1048.1050 1084.2590 1100.9383 1115.7361 1138.7308 1148.9754 1178.6629 1193.1424 1206.1644 1229.3973 1253.1105 1264.0818 1290.7914 1302.4228 1319.5407 1324.0987 1330.7950 1346.0716 1360.3292 1389.7086 1462.5865 1464.4560 1467.5226 1485.6087 1667.7834 2980.6500 2988.8708 2993.1932 2993.7379 3011.2271 3040.7620 3042.5241 3055.3516 3061.1612 3080.1329 3089.5417 3122.1200 5.7828 7.7126 4.2301 6.1181 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