Gaussian 09 GINC-KIMIK2026 CBGUSER 000234099 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.25759999999985 0 1 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8067.inp" -scrdir="/scratch/" chk=000234099.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 000234099 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 5 10 4 6 9 5 7 8 8 12 9 11 14 10 15 20 21 16 13 17 13 22 23 24 25 26 18 27 19 28 29 30 31 19 32 33 1.7642 1.7628 1.4226 1.4421 1.4352 1.439 1.4665 1.3725 1.4319 1.4303 1.3633 1.3855 1.4968 1.4163 1.3963 1.0884 1.089 1.3858 1.4305 1.4966 1.3689 1.0889 1.0898 1.0968 1.0999 1.0999 1.4012 1.0877 1.4028 1.0882 1.0996 1.0977 1.0996 1.3995 1.0893 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 5 5 7 2 2 8 1 1 3 2 2 11 3 3 10 3 3 4 2 2 5 1 1 7 6 6 13 4 4 13 11 11 12 6 6 6 24 24 25 7 7 18 10 10 19 11 11 11 29 29 30 15 15 19 16 16 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 6 9 9 7 8 8 8 12 12 3 9 9 11 14 14 10 15 15 4 20 20 5 21 21 7 16 16 13 17 17 13 22 22 12 23 23 24 25 26 25 26 26 18 27 27 19 28 28 29 30 31 30 31 31 19 32 32 18 33 33 92.8953 119.4661 118.7168 121.8171 112.1517 119.0359 128.8125 120.6932 119.2306 120.0762 110.7865 126.4585 122.7549 119.8046 118.5086 121.6868 112.7206 128.1627 119.1168 119.7456 121.2355 119.019 119.0536 119.715 121.2314 111.446 126.2516 122.3024 120.032 122.3929 117.5751 120.399 118.7602 120.8408 121.0677 118.5188 120.4134 113.4139 111.0879 111.0871 106.5556 106.5557 107.8305 119.0466 120.5319 120.4215 117.8706 121.4859 120.6435 111.3026 112.626 111.3046 106.812 107.6981 106.8111 120.9397 119.4551 119.6052 120.7239 119.4925 119.7836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 5 5 6 6 9 9 4 4 9 9 4 4 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 12 12 2 2 8 8 1 1 3 3 2 2 14 14 2 2 2 11 11 11 3 3 15 15 3 3 10 10 1 1 7 7 6 6 17 17 6 6 6 13 13 13 4 4 22 22 7 7 27 27 10 10 28 28 15 15 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 5 5 10 10 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 3 9 7 16 8 12 8 12 11 14 11 14 5 21 5 21 1 9 1 9 10 15 10 15 4 20 4 20 3 20 3 20 13 22 13 22 2 21 2 21 13 17 13 17 24 25 26 24 25 26 1 16 1 16 18 27 18 27 19 28 19 28 12 23 12 23 29 30 31 29 30 31 11 23 11 23 19 32 19 32 18 33 18 33 16 33 16 33 0.0004 -179.9995 -0.0004 179.9995 -180.0 -0.0004 -0.0005 179.9991 0.002 -179.9973 -179.9975 0.0032 -0.0003 -179.9998 179.9992 -0.0003 -0.0003 179.9996 179.9998 -0.0003 0.0 -179.9998 179.9999 0.0001 -0.0005 -179.9998 179.9996 0.0004 0.0008 -179.9998 -179.9987 0.0006 -0.0009 179.999 179.9986 -0.0015 -179.9994 0.0001 0.0007 -179.9998 -0.0022 179.9993 179.997 -0.0015 -179.9981 -60.0122 60.0165 0.0027 119.9886 -119.9827 0.0003 -179.9997 -179.9999 0.0002 179.9995 -0.0003 -0.0004 179.9998 -179.9999 -0.0001 0.0 179.9998 0.0009 -179.9987 179.9995 -0.0001 60.104 -179.9721 -60.0479 -119.8946 0.0294 119.9535 0.0007 -179.9997 -179.9992 0.0004 0.0003 -179.9995 -179.9999 0.0003 -0.0001 179.9999 -179.9999 0.0001 -0.0001 179.9999 179.9998 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9402 LenP2D= 30527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.38D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00809 0.00811 0.01402 0.01460 0.01497 0.01557 0.01650 0.01677 0.01702 0.01771 0.01828 0.01845 0.01896 0.01920 0.02020 0.02070 0.02081 0.02084 0.02085 0.02088 0.02109 0.02141 0.02146 0.02179 0.02194 0.02237 0.07083 0.07094 0.07160 0.07222 0.14727 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16058 0.16335 0.19597 0.22007 0.22491 0.22662 0.23278 0.24064 0.24554 0.24861 0.25000 0.25000 0.25000 0.25170 0.25363 0.25557 0.28710 0.32724 0.32996 0.33690 0.33705 0.33731 0.33804 0.33965 0.34173 0.34845 0.34903 0.34914 0.34936 0.34937 0.34976 0.35030 0.35063 0.35516 0.35671 0.37752 0.38424 0.38652 0.39525 0.40060 0.40421 0.41554 0.41969 0.44359 0.45336 0.46224 0.47153 0.48098 0.49015 0.50409 0.53016 RFO step: Lambda=-3.34529616D-05 EMin= 8.08541678D-03 1 2 3 0.00192546 0.00000462 0.00000000 0.00000268 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44378 3.44194 2.74458 2.74010 2.71387 2.73072 2.77179 2.64354 2.70160 2.70986 2.63074 2.66341 2.87209 2.70176 2.67688 2.07259 2.06620 2.66115 2.71984 2.87599 2.62879 2.07236 2.07219 2.08029 2.09292 2.09292 2.66607 2.07105 2.67240 2.06934 2.09172 2.08550 2.09171 2.68184 2.07011 2.07052 1.56876 2.09344 2.06670 2.12305 1.96403 2.06609 2.25307 2.09726 2.07403 2.11190 1.95731 2.19143 2.13444 2.08722 2.07817 2.11779 1.96823 2.24358 2.07137 2.11040 2.10279 2.06999 2.09148 2.08952 2.10219 1.96645 2.18937 2.12737 2.08785 2.13297 2.06237 2.09939 2.07752 2.10628 2.12445 2.06443 2.09430 1.95452 1.94488 1.94487 1.87396 1.87395 1.86724 2.09368 2.09414 2.09536 2.06696 2.11531 2.10092 1.95482 1.93164 1.95485 1.87517 1.86803 1.87518 2.10179 2.09099 2.09041 2.10520 2.08442 2.09356 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14155 -3.14159 0.00003 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00002 -3.14159 3.14155 -0.00002 3.14157 -1.04216 1.04215 0.00001 2.09946 -2.09942 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 3.14158 -0.00002 1.04989 -3.14123 -1.04914 -2.09169 0.00038 2.09247 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00149 0.00155 0.00080 -0.00079 -0.00048 -0.00151 -0.00057 0.00028 -0.00079 -0.00056 -0.00056 0.00029 0.00008 -0.00122 0.00018 -0.00005 -0.00011 -0.00069 -0.00072 0.00013 -0.00023 -0.00018 -0.00013 -0.00043 -0.00024 -0.00024 -0.00084 -0.00010 -0.00043 -0.00023 -0.00028 -0.00025 -0.00028 -0.00006 -0.00017 -0.00017 -0.00052 0.00005 -0.00017 0.00013 0.00057 -0.00029 -0.00027 -0.00016 -0.00030 0.00046 -0.00021 -0.00055 0.00076 0.00002 -0.00019 0.00017 0.00043 -0.00005 -0.00039 0.00010 -0.00034 0.00024 -0.00024 0.00039 -0.00015 -0.00027 -0.00041 0.00068 -0.00011 0.00035 -0.00024 0.00013 0.00015 -0.00028 0.00021 0.00012 -0.00033 0.00010 -0.00014 -0.00014 0.00007 0.00007 0.00006 0.00004 -0.00013 0.00009 -0.00028 -0.00002 0.00029 -0.00013 0.00007 -0.00013 0.00002 0.00015 0.00002 0.00003 0.00002 -0.00005 -0.00009 0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00821 0.00826 0.00309 -0.00193 -0.00259 -0.00318 -0.00099 0.00155 -0.00241 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00126 -0.00129 -0.00003 0.00125 -0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00011 -0.00029 0.00005 -0.00012 -0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45337 3.45185 2.74859 2.73751 2.71206 2.72515 2.76935 2.64511 2.69878 2.70806 2.63019 2.66491 2.87313 2.69805 2.67796 2.07269 2.06595 2.65987 2.71740 2.87723 2.62881 2.07194 2.07195 2.07877 2.09226 2.09226 2.66379 2.07099 2.67134 2.06872 2.09086 2.08475 2.09085 2.68241 2.06965 2.07009 1.56563 2.09401 2.06597 2.12321 1.96688 2.06398 2.25233 2.09654 2.07227 2.11438 1.95662 2.18845 2.13811 2.08741 2.07749 2.11828 1.97024 2.24392 2.06902 2.11159 2.09954 2.07206 2.09018 2.09269 2.10032 1.96541 2.18695 2.13082 2.08704 2.13473 2.06141 2.10005 2.07916 2.10397 2.12558 2.06581 2.09179 1.95495 1.94352 1.94351 1.87546 1.87545 1.86666 2.09430 2.09281 2.09608 2.06538 2.11480 2.10300 1.95392 1.93115 1.95394 1.87578 1.86928 1.87579 2.10205 2.09117 2.08996 2.10480 2.08504 2.09334 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14157 -3.14159 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00002 -3.14159 3.14156 -0.00002 3.14156 -1.04091 1.04086 -0.00002 2.10070 -2.10072 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14159 -0.00001 1.04994 -3.14135 -1.04942 -2.09164 0.00026 2.09218 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001546 0.000318 0.007281 0.001926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.329685e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 5 10 4 6 9 5 7 8 8 12 9 11 14 10 15 20 21 16 13 17 13 22 23 24 25 26 18 27 19 28 29 30 31 19 32 33 1.8224 1.8214 1.4524 1.45 1.4361 1.445 1.4668 1.3989 1.4296 1.434 1.3921 1.4094 1.5198 1.4297 1.4165 1.0968 1.0934 1.4082 1.4393 1.5219 1.3911 1.0966 1.0966 1.1008 1.1075 1.1075 1.4108 1.096 1.4142 1.095 1.1069 1.1036 1.1069 1.4192 1.0955 1.0957 -DE/DX = 0.0015|-DE/DX = 0.0015|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 4 4 6 5 5 7 2 2 8 1 1 3 2 2 11 3 3 10 3 3 4 2 2 5 1 1 7 6 6 13 4 4 13 11 11 12 6 6 6 24 24 25 7 7 18 10 10 19 11 11 11 29 29 30 15 15 19 16 16 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 6 9 9 7 8 8 8 12 12 3 9 9 11 14 14 10 15 15 4 20 20 5 21 21 7 16 16 13 17 17 13 22 22 12 23 23 24 25 26 25 26 26 18 27 27 19 28 28 29 30 31 30 31 31 19 32 32 18 33 33 89.8831 119.945 118.4133 121.6417 112.5307 118.3781 129.0912 120.1642 118.8331 121.0027 112.1459 125.5594 122.2947 119.5887 119.0706 121.3407 112.7713 128.5477 118.681 120.917 120.4812 118.6018 119.8327 119.7204 120.4468 112.6691 125.4418 121.8891 119.6249 122.2101 118.165 120.2863 119.033 120.6808 121.722 118.2834 119.9947 111.9859 111.4334 111.4326 107.3699 107.3694 106.9851 119.9592 119.9853 120.0554 118.4279 121.1985 120.3736 112.0031 110.6747 112.0048 107.4396 107.0301 107.4398 120.4235 119.8049 119.7715 120.6192 119.4285 119.9523 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 5 5 6 6 9 9 4 4 9 9 4 4 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 12 12 2 2 8 8 1 1 3 3 2 2 14 14 2 2 2 11 11 11 3 3 15 15 3 3 10 10 1 1 7 7 6 6 17 17 6 6 6 13 13 13 4 4 22 22 7 7 27 27 10 10 28 28 15 15 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 5 5 10 10 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 3 9 7 16 8 12 8 12 11 14 11 14 5 21 5 21 1 9 1 9 10 15 10 15 4 20 4 20 3 20 3 20 13 22 13 22 2 21 2 21 13 17 13 17 24 25 26 24 25 26 1 16 1 16 18 27 18 27 19 28 19 28 12 23 12 23 29 30 31 29 30 31 11 23 11 23 19 32 19 32 18 33 18 33 16 33 16 0.0 -180.0 0.0 180.0 179.9999 0.0002 0.0003 -179.9994 0.0006 -179.9978 -179.9998 0.0017 -0.0003 179.9996 -179.9998 0.0 0.0 180.0 -179.9999 0.0 0.0 180.0 179.9999 -0.0001 0.0 179.9998 -179.9999 -0.0001 -0.0002 180.0 179.9995 -0.0003 -0.0007 179.9997 179.9996 0.0 180.0 0.0002 0.0001 180.0003 -0.0009 -179.9997 179.9975 -0.0013 179.999 -59.7116 59.7108 0.0006 120.29 -120.2877 0.0 -180.0 -180.0 0.0 180.0 -0.0001 0.0 180.0 180.0 0.0 0.0 180.0 0.0004 -179.9999 179.9993 -0.001 60.154 -179.9793 -60.1112 -119.8448 0.0219 119.8899 0.0004 -179.9993 179.9999 0.0003 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.25759999999985 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.100226 0.000000 2.642909 2.839192 0.000000 4.533592 1.422629 2.425740 0.000000 1.764233 2.412241 1.438952 2.781390 0.000000 5.312157 1.442110 4.280794 2.474255 3.742794 0.000000 2.634142 4.291787 1.466459 3.834694 2.410893 5.733558 0.000000 3.946990 2.480662 1.372522 1.431871 2.423129 3.792181 2.560741 0.000000 2.798165 1.435214 2.460089 2.458817 1.363323 2.514337 3.704605 2.843240 0.000000 1.762768 4.882686 2.400128 4.796636 2.556176 6.272470 1.416254 3.728654 3.905936 0.000000 6.529942 2.446567 5.090911 2.830819 4.858672 1.385541 6.553456 4.262656 3.768626 7.294529 0.000000 5.962665 2.461047 3.729425 1.430264 4.211595 2.830458 5.037590 2.479633 3.766161 6.129120 2.437431 0.000000 6.795817 2.818296 4.854533 2.429165 5.037120 2.439246 6.245262 3.731458 4.253067 7.220010 1.430485 1.368863 0.000000 5.523583 2.525968 5.188808 3.831567 4.277954 1.496780 6.559094 5.006561 2.914741 6.812558 2.517689 4.327055 3.827455 0.000000 3.961203 5.364616 2.574950 4.610441 3.762270 6.791931 1.396253 3.189585 4.992934 2.424812 7.433422 5.572336 6.889724 7.763041 0.000000 2.813708 6.268501 3.713026 6.135015 3.927842 7.655783 2.454370 4.977277 5.262776 1.385820 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0 0 0 0 0 0 0 0 0 0 0 0 248.25759999999985 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179659 0.000000 2.719293 2.878700 0.000000 4.634371 1.452369 2.460864 0.000000 1.822372 2.447367 1.445033 2.820602 0.000000 5.385131 1.449999 4.328441 2.512828 3.783134 0.000000 2.714556 4.332733 1.466769 3.866026 2.421538 5.782193 0.000000 4.042466 2.497970 1.398901 1.429628 2.442661 3.819774 2.587658 0.000000 2.865276 1.436119 2.485098 2.481281 1.392129 2.519877 3.738468 2.854202 0.000000 1.821395 4.935618 2.412225 4.845894 2.573902 6.331016 1.429711 3.768590 3.953887 0.000000 6.630876 2.471264 5.155824 2.871093 4.918465 1.409418 6.618184 4.300693 3.794735 7.371925 0.000000 6.067823 2.484858 3.773080 1.433996 4.254454 2.867722 5.077782 2.492406 3.786894 6.184971 2.472274 0.000000 6.900422 2.836864 4.911041 2.450216 5.087892 2.462412 6.300624 3.759852 4.272483 7.288492 1.439277 1.391096 0.000000 5.592245 2.560078 5.254935 3.896158 4.335888 1.519846 6.627132 5.057906 2.943768 6.887290 2.554352 4.387451 3.869719 0.000000 4.056004 5.423386 2.597608 4.652165 3.794072 6.859611 1.416544 3.231675 5.045054 2.448395 7.514057 5.622864 6.959411 7.851591 0.000000 2.876669 6.343717 3.742724 6.201116 3.969658 7.737444 2.480799 5.032788 5.336318 1.408218 8.776027 7.499351 8.650694 8.252930 2.853875 0.000000 7.951781 3.888310 6.658513 4.391375 6.315761 2.566974 8.123969 5.820922 5.086534 8.823145 1.521909 3.836961 2.540779 3.011164 9.035945 10.230933 0.000000 4.621358 6.724786 3.850497 6.041724 4.843156 8.172264 2.448072 4.630445 6.184016 2.807434 8.891557 7.033649 8.368571 9.072447 1.410825 2.461366 10.412261 0.000000 4.157423 7.113515 4.292969 6.697452 4.911954 8.552926 2.836877 5.369926 6.303929 2.424673 9.448673 7.855622 9.118992 9.247620 2.456064 1.414172 10.948049 1.419170 0.000000 4.889819 3.482618 2.171718 2.178983 3.448714 4.689496 2.886600 1.096768 3.950845 4.257339 4.925144 2.706416 4.091851 6.026335 3.021103 5.352180 6.410550 4.414685 5.402627 0.000000 3.054088 2.194283 3.474503 3.476257 2.162444 2.753640 4.583173 3.947519 1.093387 4.515858 4.153995 4.673621 4.924929 2.564188 5.952327 5.818368 5.221944 6.990429 6.933696 5.044202 0.000000 6.648159 3.476923 4.110000 2.187549 4.891366 3.964363 5.219736 2.715696 4.665134 6.476872 3.468117 1.096646 2.166704 5.484096 5.486658 7.697967 4.707419 6.874035 7.857741 2.466324 5.627016 0.000000 7.977794 3.933263 5.887273 3.446163 6.159916 3.442634 7.229032 4.648678 5.369004 8.288274 2.183942 2.159341 1.096557 4.735982 7.766499 9.628245 2.703502 9.175964 10.014838 4.794727 6.003465 2.498863 0.000000 6.687453 3.490941 6.286242 4.696271 5.425758 2.185072 7.684424 5.964845 4.034417 7.983758 2.671327 4.916054 4.106068 1.100841 8.874645 9.352536 2.517495 10.123492 10.334999 6.869553 3.647116 5.993613 4.777837 0.000000 5.302846 2.874574 5.283974 4.247553 4.239541 2.183287 6.574932 5.264369 2.916110 6.699315 3.290404 4.897133 4.516250 1.107526 7.849269 8.022556 3.773258 9.004905 9.080256 6.272904 2.349332 5.973419 5.411349 1.779446 0.000000 5.302851 2.874555 5.283948 4.247515 4.239533 2.183277 6.574907 5.264332 2.916111 6.699302 3.290382 4.897084 4.516208 1.107526 7.849237 8.022544 3.773243 9.004876 9.080236 6.272860 2.349361 5.973364 5.411306 1.779441 1.780413 0.000000 4.894812 5.445864 2.885113 4.424489 4.271979 6.823194 2.181626 3.016238 5.356161 3.446813 7.279716 5.153235 6.535191 7.975092 1.095955 3.949814 8.789458 2.177231 3.448592 2.447763 6.359474 4.826182 7.231907 8.936727 8.061640 8.061602 0.000000 3.080631 6.983897 4.598177 7.019350 4.543181 8.317158 3.475924 5.949276 5.831721 2.186274 9.449907 8.370155 9.452456 8.659754 3.948912 1.095045 10.858845 3.454210 2.182898 6.362507 6.134171 8.649242 10.465015 9.758211 8.355609 8.355605 5.044843 0.000000 8.164360 4.275574 7.076842 4.931197 6.615864 2.912356 8.533274 6.338163 5.337847 9.144825 2.191735 4.506550 3.286729 3.001341 9.503868 10.546277 1.106892 10.857229 11.325564 6.984887 5.337323 5.399833 3.476605 2.335794 3.923406 3.496196 9.314107 11.120121 0.000000 8.798359 4.643567 7.253164 4.856219 7.090360 3.470057 8.700063 6.256854 5.949593 9.523167 2.172585 3.992377 2.601659 4.098971 9.486688 10.922602 1.103598 10.887251 11.536937 6.685201 6.200717 4.663759 2.294025 3.611104 4.839436 4.839552 9.120972 11.617102 1.781949 0.000000 8.164097 4.275427 7.076788 4.931252 6.615673 2.912107 8.533225 6.338222 5.337587 9.144681 2.191752 4.506785 3.287014 3.000814 9.503901 10.546136 1.106886 10.857241 11.325498 6.985038 5.336937 5.400156 3.477041 2.335135 3.495750 3.922816 9.314215 11.119924 1.779907 1.781947 0.000000 5.716207 7.597457 4.760467 6.778536 5.859800 9.032336 3.439908 5.349073 7.169056 3.902861 9.649180 7.631651 9.002340 10.014294 2.174126 3.449670 11.169908 1.095456 2.181274 4.937129 8.018814 7.329376 9.730284 11.044832 9.978652 9.978619 2.504216 4.353827 11.647649 11.568891 11.647709 0.000000 5.046148 8.198822 5.387811 7.791749 5.959399 9.634541 3.932531 6.456359 7.350506 3.418711 10.543160 8.937307 10.209590 10.292687 3.446296 2.173248 12.040936 2.183402 1.095673 6.443945 7.930184 8.907339 11.096583 11.384896 10.097587 10.097568 4.350077 2.506230 12.410328 12.632576 12.410257 2.510157 0.000000 0.9621244 0.1834834 0.1543969 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9367 LenP2D= 30310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.56D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1091.02235973825 -1091.11880464156 -0.096444903309 -1091.34126309818 -0.222458456620 -1091.34511951937 -0.003856421190 -1091.37543506452 -0.030315545153 -1091.37660200973 -0.001166945210 -1091.37668263296 -0.000080623222 -1091.37671114139 -0.000028508436 -1091.37671390530 -0.000002763903 -1091.37665864265 0.000055262650 -1091.37665844035 0.000000202296 -1091.37665872691 -0.000000286561 -1091.37665892324 -0.000000196334 -1091.37665893517 -0.000000011923 -1091.37665893562 -0.000000000450 -1091.37665893564 -0.000000000025 -1091.37665893568 -0.000000000038 -1091.37665894 17 1.087610596941e+03 -5.338220462988e+03 1.767704334471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65072674e-01 -2.48219953e-01 4.87697341e-05 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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003589077 0.045206398 -0.000000154 0.003128222 0.014046588 -0.000000121 -0.016731687 0.006409455 0.000000316 -0.008605199 -0.020282266 -0.000000489 -0.010797859 -0.016605807 0.000000213 -0.009938302 0.005041401 -0.000000150 0.013260596 -0.001181323 -0.000000100 0.017179976 -0.006720214 -0.000000620 0.022681539 0.003715549 0.000000221 0.004686453 -0.010244208 0.000000078 0.005191682 -0.013430834 -0.000002237 -0.014864747 -0.003924621 0.000001826 0.011531266 0.001159751 -0.000000572 0.005490076 0.008753458 -0.000000280 -0.003402908 -0.006507128 0.000000402 -0.010755578 0.005646296 -0.000000004 0.010340515 0.003456487 -0.000003135 -0.001475448 -0.013756174 -0.000000030 -0.009796907 0.005452211 0.000000028 -0.001097570 -0.005071821 0.000000075 0.000242934 0.002639055 0.000000214 -0.001637034 -0.004835325 -0.000000498 0.002895241 -0.002983291 -0.000000571 0.002704582 -0.001554075 0.000000783 -0.002501900 0.003471784 -0.002684856 -0.002501327 0.003471455 0.002685120 0.002050852 -0.004778659 0.000000115 -0.001963401 0.003825318 -0.000000127 0.002697632 0.003405749 0.002661138 -0.000313938 -0.004194882 -0.000000216 0.002695812 0.003406261 -0.002656297 -0.002569893 -0.003416492 -0.000000183 -0.004234603 0.000379903 0.000000111 0.045206398 0.008022112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.38587974423 -1091.38604029643 -0.000160552197 -1091.38600098362 0.000039312808 -1091.38607765184 -0.000076668218 -1091.38608144163 -0.000003789790 -1091.38603724037 0.000044201258 -1091.38603715205 0.000000088325 -1091.38603730665 -0.000000154601 -1091.38603748331 -0.000000176664 -1091.38603749721 -0.000000013894 -1091.38603749794 -0.000000000728 -1091.38603749798 -0.000000000045 -1091.38603749801 -0.000000000029 -1091.38603750 13 1.086637662764e+03 -5.301764714117e+03 1.750057226019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.107129 -9.942079 -9.941159 -9.923247 -9.922428 -9.917384 -9.915813 -9.915733 -9.914670 -9.913894 -9.913405 -9.913009 -9.911174 -9.910013 -9.909832 -9.903022 -9.902253 -9.893652 -9.893004 -7.708771 -5.731209 -5.726742 -5.718830 -0.820267 -0.791204 -0.761931 -0.733048 -0.714565 -0.702825 -0.675888 -0.669868 -0.643188 -0.630778 -0.607064 -0.576233 -0.546533 -0.537419 -0.528611 -0.516509 -0.470966 -0.453596 -0.450428 -0.424100 -0.412476 -0.409712 -0.397802 -0.389340 -0.386309 -0.377532 -0.367948 -0.366768 -0.361400 -0.359709 -0.352403 -0.343210 -0.334076 -0.330819 -0.318655 -0.314238 -0.298433 -0.297471 -0.297222 -0.286128 -0.268659 -0.255663 -0.235896 -0.216167 -0.199158 -0.178087 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0.01582 0.04874 0.03684 -0.05558 0.02665 -0.00344 0.02036 -0.02554 -0.02977 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22732 0.97849 1.00592 1.08476 0.86534 1.78934 1.79682 1.80942 0.21195 0.21075 0.20924 0.58662 0.68421 0.83894 0.32004 0.51800 0.90314 1.17434 0.81377 0.75022 0.48931 0.91722 0.90759 0.77990 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1.17436 0.81403 0.75039 0.55009 0.92269 0.93049 0.76333 0.06757 0.15765 0.24185 1.17435 0.81408 0.74875 0.54957 0.90609 0.94032 0.77540 0.03355 0.13150 0.23232 1.17419 0.81428 0.72198 0.73530 0.87315 0.93519 0.92171 0.16436 0.28304 0.22268 1.17440 0.81414 0.75332 0.52381 0.91693 0.92750 0.76226 0.02548 0.09385 0.25176 1.17442 0.81416 0.75585 0.53146 0.93788 0.90588 0.75595 0.15079 -0.03525 0.24699 0.51578 0.24211 0.51640 0.22377 0.51645 0.24366 0.51700 0.25413 0.51394 0.23101 0.50814 0.25374 0.50814 0.25374 0.51628 0.25019 0.51423 0.24218 0.50818 0.25856 0.51264 0.25564 0.50818 0.25857 0.51547 0.25702 0.51527 0.25501 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 S C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.218650 0.223255 0.546283 0.480586 -0.427479 0.152586 0.418451 -0.641689 -0.475141 -0.344297 0.315791 -0.490191 -0.447742 -0.857770 -0.372451 -0.305923 -0.845883 -0.243458 -0.238142 0.242113 0.259826 0.239893 0.228876 0.255052 0.238119 0.238123 0.233528 0.243583 0.233259 0.231715 0.233246 0.227509 0.229723 0.00000 3.80810440e-01 -2.67586522e-01 3.68931271e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9679 -0.6801 0.0001 1.1830 -95.9536 -107.1668 -125.9873 4.1788 0.0001 0.0003 13.7490 2.5358 -16.2847 4.1788 0.0001 0.0003 1.1061 -74.7987 0.0350 7.1389 -15.3515 0.0106 14.3680 -14.1304 0.0086 -0.0001 -6713.1522 -1490.9468 -156.5102 34.4500 0.0236 69.5472 -0.0025 0.0328 -0.0072 -1399.2227 -1407.3179 -308.6690 0.0037 0.0029 29.8561 0 -1091.3860375 8.204E-9 7.291E-4 10.2220177,1.8852887,-12.1073064,3.1068291,0.0000979,0.0002414 C01 [X(C18H14S1)] 0.3808104 -0.2675865 0.0000369 @ -0.000127463 0.002452092 0.000000003 0.000689644 0.001257155 0.000000291 -0.001071908 0.001807586 -0.000000119 -0.000907865 -0.001657939 0.000000033 0.001817192 -0.003166072 -0.000000050 -0.001044109 -0.000215398 0.000001180 0.000860509 0.001341906 0.000000055 0.001311827 0.000133852 0.000000165 0.000040462 0.000149139 0.000000063 -0.001607431 -0.003143554 -0.000000010 -0.000131659 -0.000572213 -0.000000447 -0.000203912 0.000488023 -0.000000196 0.000256454 0.000723726 -0.000000940 0.000479435 0.000471629 0.000000100 -0.001148688 -0.000135809 -0.000000095 0.000148006 0.000307919 0.000000011 0.000627448 -0.000074394 0.000000708 0.000802133 -0.000122004 0.000000035 0.000157473 0.000275021 -0.000000018 -0.000256327 0.000130206 -0.000000020 -0.000285983 -0.000035867 -0.000000152 0.000246767 0.000107810 -0.000000037 -0.000246860 -0.000051753 0.000000149 -0.000432451 -0.000024600 0.000000110 -0.000017713 -0.000181291 0.000192414 -0.000017781 -0.000181048 -0.000192702 0.000050561 0.000130424 0.000000024 0.000235071 -0.000137034 0.000000002 -0.000173030 -0.000194360 -0.000161378 -0.000111549 0.000228333 0.000000677 -0.000172897 -0.000195425 0.000160149 0.000068611 0.000156966 0.000000006 0.000166035 -0.000073026 -0.000000009 248.25759999999985 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000234099 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.25759999999985 0 1 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8468.inp" -scrdir="/scratch/" chk=000234099-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 000234099 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.003151 0.000730 0.007191 0.002399 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.594811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.6838106978 226 524 226 69 69 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 33 33 33 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 0 248.25759999999985 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179659 0.000000 2.719292 2.878700 0.000000 4.634371 1.452368 2.460864 0.000000 1.822372 2.447367 1.445033 2.820603 0.000000 5.385132 1.449999 4.328441 2.512828 3.783134 0.000000 2.714555 4.332733 1.466769 3.866027 2.421539 5.782193 0.000000 4.042466 2.497970 1.398902 1.429628 2.442662 3.819774 2.587658 0.000000 2.865276 1.436118 2.485097 2.481280 1.392129 2.519877 3.738468 2.854202 0.000000 1.821395 4.935618 2.412225 4.845894 2.573902 6.331016 1.429711 3.768590 3.953887 0.000000 6.630876 2.471264 5.155824 2.871092 4.918465 1.409418 6.618184 4.300693 3.794735 7.371925 0.000000 6.067824 2.484858 3.773081 1.433996 4.254455 2.867722 5.077783 2.492406 3.786893 6.184971 2.472274 0.000000 6.900422 2.836864 4.911041 2.450215 5.087892 2.462412 6.300624 3.759852 4.272482 7.288492 1.439276 1.391095 0.000000 5.592245 2.560079 5.254935 3.896158 4.335888 1.519846 6.627132 5.057906 2.943768 6.887290 2.554352 4.387451 3.869718 0.000000 4.056004 5.423386 2.597608 4.652165 3.794072 6.859610 1.416544 3.231674 5.045054 2.448395 7.514056 5.622864 6.959411 7.851591 0.000000 2.876669 6.343716 3.742723 6.201116 3.969658 7.737444 2.480798 5.032787 5.336318 1.408218 8.776026 7.499350 8.650693 8.252930 2.853874 0.000000 7.951782 3.888311 6.658514 4.391375 6.315762 2.566974 8.123970 5.820923 5.086534 8.823145 1.521910 3.836961 2.540779 3.011164 9.035945 10.230933 0.000000 4.621358 6.724785 3.850497 6.041725 4.843156 8.172264 2.448072 4.630444 6.184017 2.807435 8.891557 7.033649 8.368570 9.072447 1.410825 2.461366 10.412262 0.000000 4.157422 7.113514 4.292969 6.697452 4.911954 8.552926 2.836877 5.369926 6.303929 2.424673 9.448673 7.855622 9.118992 9.247619 2.456064 1.414171 10.948050 1.419170 0.000000 4.889819 3.482617 2.171719 2.178983 3.448714 4.689496 2.886601 1.096768 3.950845 4.257340 4.925144 2.706416 4.091850 6.026335 3.021103 5.352180 6.410550 4.414686 5.402627 0.000000 3.054088 2.194283 3.474503 3.476258 2.162444 2.753641 4.583173 3.947519 1.093387 4.515858 4.153996 4.673622 4.924930 2.564189 5.952327 5.818368 5.221945 6.990429 6.933695 5.044202 0.000000 6.648159 3.476923 4.110001 2.187549 4.891367 3.964363 5.219737 2.715697 4.665134 6.476873 3.468116 1.096646 2.166704 5.484096 5.486658 7.697967 4.707419 6.874035 7.857741 2.466325 5.627017 0.000000 7.977794 3.933263 5.887273 3.446162 6.159916 3.442633 7.229032 4.648678 5.369003 8.288274 2.183942 2.159340 1.096557 4.735982 7.766498 9.628244 2.703502 9.175964 10.014837 4.794726 6.003466 2.498862 0.000000 6.687454 3.490942 6.286242 4.696271 5.425758 2.185072 7.684424 5.964846 4.034417 7.983758 2.671327 4.916054 4.106067 1.100842 8.874644 9.352536 2.517496 10.123492 10.334999 6.869552 3.647117 5.993613 4.777837 0.000000 5.302846 2.874574 5.283973 4.247552 4.239541 2.183287 6.574932 5.264369 2.916109 6.699315 3.290404 4.897133 4.516249 1.107525 7.849268 8.022556 3.773258 9.004905 9.080256 6.272904 2.349332 5.973419 5.411348 1.779446 0.000000 5.302851 2.874556 5.283948 4.247515 4.239533 2.183277 6.574907 5.264332 2.916110 6.699302 3.290382 4.897084 4.516207 1.107526 7.849236 8.022544 3.773244 9.004876 9.080236 6.272860 2.349362 5.973364 5.411306 1.779441 1.780413 0.000000 4.894812 5.445863 2.885113 4.424489 4.271980 6.823194 2.181626 3.016237 5.356160 3.446813 7.279716 5.153235 6.535191 7.975092 1.095955 3.949814 8.789458 2.177231 3.448592 2.447763 6.359474 4.826182 7.231907 8.936727 8.061639 8.061601 0.000000 3.080631 6.983896 4.598176 7.019350 4.543180 8.317158 3.475924 5.949276 5.831721 2.186274 9.449907 8.370155 9.452456 8.659754 3.948912 1.095045 10.858846 3.454210 2.182897 6.362507 6.134170 8.649242 10.465014 9.758211 8.355609 8.355605 5.044843 0.000000 8.164361 4.275575 7.076842 4.931197 6.615864 2.912356 8.533274 6.338164 5.337848 9.144825 2.191736 4.506551 3.286730 3.001342 9.503868 10.546277 1.106892 10.857229 11.325565 6.984887 5.337324 5.399833 3.476605 2.335795 3.923406 3.496197 9.314107 11.120121 0.000000 8.798360 4.643568 7.253165 4.856219 7.090361 3.470057 8.700063 6.256855 5.949593 9.523168 2.172585 3.992377 2.601660 4.098971 9.486688 10.922601 1.103597 10.887251 11.536937 6.685201 6.200718 4.663759 2.294025 3.611105 4.839436 4.839552 9.120972 11.617102 1.781949 0.000000 8.164097 4.275427 7.076788 4.931251 6.615672 2.912106 8.533225 6.338222 5.337586 9.144681 2.191752 4.506785 3.287013 3.000813 9.503900 10.546135 1.106886 10.857241 11.325497 6.985038 5.336937 5.400155 3.477041 2.335135 3.495750 3.922815 9.314214 11.119924 1.779907 1.781947 0.000000 5.716206 7.597456 4.760467 6.778536 5.859801 9.032336 3.439908 5.349072 7.169057 3.902861 9.649179 7.631651 9.002340 10.014294 2.174127 3.449670 11.169909 1.095456 2.181274 4.937130 8.018814 7.329376 9.730284 11.044833 9.978652 9.978619 2.504217 4.353826 11.647650 11.568891 11.647709 0.000000 5.046147 8.198821 5.387811 7.791749 5.959399 9.634540 3.932531 6.456359 7.350506 3.418711 10.543159 8.937307 10.209589 10.292687 3.446296 2.173248 12.040936 2.183402 1.095673 6.443944 7.930184 8.907339 11.096582 11.384896 10.097586 10.097567 4.350077 2.506229 12.410328 12.632576 12.410256 2.510157 0.000000 C18H14S 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 0 248.25759999999985 AuxInfo=1/0/N:17,14,18,19,15,16,13,12,8,9,11,6,4,7,2,3,10,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33SC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s1s3;s2;s3;s3s4;s2s5;s1s7;s6;s4;s11s12;s6;s7;s10;s11;s15;s16s18;s8;s9;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9621245 0.1834834 0.1543969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9367 LenP2D= 30310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.56D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1091.05270775648 -1091.13279484088 -0.080087084394 -1091.35016945603 -0.217374615155 -1091.35313856578 -0.002969109747 -1091.38430789365 -0.031169327866 -1091.38594404970 -0.001636156055 -1091.38606356736 -0.000119517658 -1091.38609937807 -0.000035810714 -1091.38610270715 -0.000003329074 -1091.38603856644 0.000064140705 -1091.38603853093 0.000000035516 -1091.38603864131 -0.000000110379 -1091.38603884173 -0.000000200422 -1091.38603886204 -0.000000020316 -1091.38603886283 -0.000000000781 -1091.38603886289 -0.000000000060 -1091.38603886289 -0.000000000006 -1091.38603886 17 1.086637596268e+03 -5.301764601431e+03 1.750057155602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.15D+03 2.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.53D+02 1.93D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.88D+00 1.83D-01. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 9.41D-04 3.71D-03. 77 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.86D-07 3.43D-05. 16 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.97D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 4.90D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.203 -3.704 217.353 -0.002 0.002 87.428 751.464 -30.463 507.139 -0.004 0.004 137.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448S 2017-12-18T19:27:09.000+01:00 -88.10713 -9.94208 -9.94116 -9.92325 -9.92243 -9.91739 -9.91582 -9.91573 -9.91467 -9.91389 -9.91341 -9.91301 -9.91118 -9.91001 -9.90983 -9.90302 -9.90225 -9.89365 -9.89300 -7.70877 -5.73121 -5.72674 -5.71883 -0.82027 -0.79121 -0.76193 -0.73305 -0.71457 -0.70283 -0.67589 -0.66987 -0.64319 -0.63078 -0.60706 -0.57623 -0.54653 -0.53742 -0.52861 -0.51651 -0.47097 -0.45360 -0.45043 -0.42410 -0.41248 -0.40971 -0.39780 -0.38934 -0.38631 -0.37753 -0.36795 -0.36677 -0.36140 -0.35971 -0.35240 -0.34321 -0.33408 -0.33082 -0.31866 -0.31424 -0.29843 -0.29747 -0.29722 -0.28613 -0.26866 -0.25566 -0.23590 -0.21617 -0.19916 -0.17809 -0.08009 -0.05121 -0.03862 -0.01814 -0.00975 -0.00335 0.04851 0.05077 0.08149 0.09467 0.10162 0.10296 0.10773 0.11787 0.12702 0.12964 0.13335 0.13509 0.14038 0.14885 0.15656 0.15890 0.15928 0.16988 0.18261 0.19180 0.19648 0.20806 0.21175 0.22221 0.22478 0.23474 0.23779 0.24195 0.26213 0.26278 0.26405 0.27287 0.28315 0.29027 0.29445 0.30505 0.30728 0.31282 0.31510 0.31817 0.33110 0.33660 0.33806 0.33859 0.34471 0.35742 0.35815 0.36043 0.37149 0.37541 0.37617 0.38110 0.38850 0.38963 0.39796 0.40702 0.40714 0.41076 0.41497 0.41650 0.42647 0.43026 0.44687 0.45549 0.45680 0.46197 0.47143 0.49280 0.50589 0.51023 0.51359 0.52615 0.53223 0.54190 0.54572 0.56177 0.57705 0.58546 0.59912 0.60617 0.61577 0.62220 0.62607 0.65108 0.66388 0.68110 0.70583 0.71594 0.73057 0.75739 0.77645 0.81558 0.83544 0.86305 0.87704 0.88677 0.89975 0.92275 0.92747 0.95377 0.95635 0.98029 0.98842 1.00263 1.01578 1.03458 1.04819 1.06545 1.07318 1.09423 1.11232 1.12290 1.13315 1.14709 1.17189 1.17838 1.18936 1.21521 1.22260 1.24004 1.25999 1.28697 1.31452 1.35195 1.41004 1.43430 1.43506 1.46719 5.10261 5.14041 5.25662 7.57227 22.26328 22.42611 22.49145 22.56428 22.57033 22.58282 22.61070 22.62309 22.63601 22.64379 22.67912 22.68865 22.72930 22.74503 22.76834 22.78430 22.80476 22.82740 191.85697 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 S C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.218650 0.223200 0.546310 0.480578 -0.427501 0.152674 0.418416 -0.641669 -0.475144 -0.344268 0.315740 -0.490189 -0.447709 -0.857777 -0.372457 -0.305934 -0.845883 -0.243455 -0.238136 0.242112 0.259830 0.239894 0.228874 0.255044 0.238117 0.238120 0.233529 0.243584 0.233260 0.231715 0.233247 0.227509 0.229721 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 S C C C C C C C C C C C C C C C C C C 0.218650 0.223200 0.546310 0.480578 -0.427501 0.152674 0.418416 -0.399558 -0.215314 -0.344268 0.315740 -0.250295 -0.218835 -0.126497 -0.138928 -0.062349 -0.147661 -0.015946 -0.008415 0.00000 3.84790779e-01 -2.61836414e-01 3.67648711e-05 4.03203235e+02 -3.70425280e+00 2.17352601e+02 -1.72585480e-03 1.66591710e-03 8.74276375e+01 -0.0011 0.0008 0.0016 7.0821 8.4182 14.5383 51.6337 74.0517 117.8627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.5394 73.9813 117.8517 130.1721 154.8599 177.8342 183.8905 187.3214 226.3611 246.0385 307.6259 311.6485 344.5020 351.7288 382.8028 422.3271 437.7042 439.8647 478.4402 492.4243 524.9469 538.0323 543.7640 557.4383 599.0050 627.9181 678.6650 690.3373 698.4186 709.0073 739.3140 769.9083 772.1842 786.7956 818.8850 865.1860 866.7862 883.1270 914.8491 915.7475 945.2956 969.2024 983.0274 991.9297 1020.4296 1025.6468 1038.9651 1051.8548 1062.4689 1071.9370 1096.5484 1127.0487 1172.7983 1183.5791 1209.2505 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1.0891 1.0978 1.0947 1.0910 1.1005 0.0074 0.0127 0.0310 0.0488 0.0169 0.0726 0.0375 0.0272 0.1431 0.1618 0.2965 0.2261 0.2015 0.3131 0.7101 0.3041 0.3539 0.4590 1.1830 0.8763 0.6545 0.9172 0.5862 0.8049 0.7176 1.5926 1.6334 1.8637 1.3427 1.9316 0.6125 0.6440 1.7790 0.7733 0.5831 0.6183 1.2144 0.7091 2.2826 0.8546 0.7378 0.7770 0.7549 0.9025 1.7604 0.8941 2.2868 1.0706 1.6966 1.6850 1.5666 1.2263 0.8900 1.3470 1.3822 1.9927 1.9538 1.3499 2.4013 3.1359 4.0747 4.5630 1.4839 1.4198 4.4651 3.2649 6.7779 3.0499 2.4498 1.3309 2.2724 1.8821 1.3753 2.7947 9.5899 9.4035 10.2220 10.3806 11.0888 5.4074 5.3992 5.9648 6.0019 6.1312 6.2099 6.2110 6.2695 6.2578 6.3090 6.3787 6.3976 6.4159 6.4970 1.2117 0.0055 0.0412 0.7877 0.0797 0.0507 1.8154 0.8854 0.2009 2.4678 0.7096 3.3546 0.3289 0.9558 0.9182 6.8840 4.9822 2.8027 0.0311 5.4514 3.0512 1.0911 1.1917 0.4634 6.2861 13.2903 2.9815 5.8314 2.2856 0.0408 42.1370 37.3764 2.8711 14.6713 16.9970 1.3920 0.8231 28.8430 7.9699 22.5129 1.0095 5.3585 0.0000 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