Gaussian 09 GINC-KIMIK2024 CBGUSER 000022251 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.2254999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11638.inp" -scrdir="/scratch/" chk=000022251.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000022251 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 32 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 7 3 6 17 4 18 19 5 20 21 7 8 10 11 9 12 22 13 23 14 24 15 25 13 26 27 16 28 16 29 30 1.8312 1.789 1.5309 1.5171 1.0983 1.5265 1.098 1.0981 1.5074 1.0975 1.0975 1.4048 1.4074 1.3942 1.3941 1.4054 1.3937 1.088 1.3947 1.0884 1.3949 1.0868 1.3949 1.0847 1.3889 1.0859 1.086 1.3949 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 18 3 3 3 5 5 20 4 4 7 2 2 10 1 1 5 5 5 12 7 7 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 15 15 15 16 16 16 7 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 13 23 23 14 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 101.6198 110.2422 110.2744 107.2595 113.1205 108.0394 107.6759 111.3527 110.2058 111.7471 107.8164 108.7116 106.8241 114.7208 109.4984 107.8017 108.18 109.2586 107.1266 123.5342 117.4781 118.9455 119.9538 119.9518 120.0944 124.1301 116.5252 119.3378 121.1589 120.0809 118.7602 120.94 120.8024 118.2572 119.9569 120.8005 119.2426 119.951 122.487 117.553 119.743 120.0802 120.1768 119.8594 120.0205 120.1198 119.9945 120.01 119.9954 120.0031 120.0363 119.9601 120.0001 119.9935 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 2 2 1 1 1 6 6 6 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 8 8 4 4 7 7 2 2 11 11 2 2 10 10 1 1 5 5 5 5 22 22 7 7 23 23 6 6 24 24 6 6 25 25 8 8 26 26 10 10 28 28 11 11 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 3 6 17 5 9 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 9 1 9 12 22 12 22 14 24 14 24 15 25 15 25 13 23 13 23 13 26 13 26 12 27 12 27 16 28 16 28 16 29 16 29 9 27 9 27 15 30 15 30 14 30 14 30 42.4943 168.1124 -74.9051 -11.5982 169.3677 -68.1941 172.2056 53.5947 167.8172 48.2169 -70.394 48.7216 -70.8787 170.5104 86.0084 -93.9767 -150.0206 29.9943 -30.7153 149.2996 57.2384 -64.5912 179.1897 178.2474 56.4178 -59.8013 -66.2956 171.8748 55.6556 -22.3295 160.0655 100.2148 -77.3902 -143.4856 38.9094 1.9247 -179.0667 179.4965 -1.4948 178.9779 -1.1124 1.2592 -178.8311 -179.9806 -0.0128 0.0044 179.9722 179.9845 1.1069 -0.0005 -178.8781 179.9688 -0.2783 0.886 -179.3612 -0.3713 179.703 179.7179 -0.2078 0.0096 179.8186 -179.7494 0.0596 -0.0044 179.9687 -179.9727 0.0004 -0.0034 -179.7456 178.9287 -0.8134 -0.2709 179.9202 179.6547 -0.1542 0.0005 179.934 -179.9726 -0.0391 0.0034 -179.9301 179.7458 -0.1877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7444 LenP2D= 24467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.10D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00568 0.00676 0.01279 0.01405 0.01782 0.01845 0.02063 0.02079 0.02089 0.02110 0.02157 0.02157 0.02159 0.02160 0.02162 0.02174 0.02185 0.02190 0.02203 0.02213 0.03336 0.03874 0.03913 0.04975 0.05190 0.05895 0.08172 0.08328 0.08804 0.09671 0.11651 0.13867 0.15233 0.15937 0.15989 0.15998 0.16000 0.16002 0.16003 0.16010 0.16051 0.16309 0.19519 0.20026 0.20891 0.21997 0.22015 0.22034 0.22708 0.23876 0.24625 0.25012 0.26710 0.28501 0.29353 0.31273 0.33177 0.33881 0.33938 0.33959 0.34035 0.34410 0.35008 0.35042 0.35202 0.35258 0.35269 0.35275 0.35286 0.35444 0.35700 0.40308 0.41256 0.42333 0.42717 0.44241 0.45290 0.45818 0.46193 0.46423 0.46633 0.47052 0.49655 RFO step: Lambda=-8.84128846D-09. 1 2 0.00122498 0.00000081 0.00000057 0.00000030 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 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 3.63192 3.47660 2.91634 2.87088 2.08753 2.91491 2.09352 2.09030 2.88077 2.09948 2.09027 2.68474 2.68108 2.67876 2.68302 2.68088 2.66549 2.07422 2.66382 2.07143 2.67202 2.07333 2.66641 2.07113 2.67326 2.06967 2.07036 2.67011 2.07072 2.67501 2.07095 2.07072 1.79316 1.92090 1.88732 1.84769 1.98378 1.90406 1.91518 1.96330 1.87740 1.91361 1.90710 1.92885 1.87055 1.99925 1.89212 1.90638 1.90851 1.90010 1.85183 2.14228 2.08205 2.05878 2.09277 2.11607 2.07390 2.16790 2.01251 2.10275 2.12896 2.06552 2.08871 2.10265 2.08768 2.09285 2.10742 2.08475 2.09102 2.10340 2.08423 2.09528 2.08198 2.09886 2.10233 2.09123 2.08866 2.10329 2.09473 2.09223 2.09621 2.09918 2.09151 2.09247 2.08767 2.09802 2.09747 0.56221 2.73853 -1.49314 -0.04888 3.09995 -1.11297 3.06923 1.04077 3.05049 0.94950 -1.07896 0.90717 -1.19382 3.06091 2.11205 -1.06192 -2.03279 1.07643 0.10441 -3.06956 1.11672 -1.01970 -3.03019 -3.08269 1.06407 -0.94642 -1.02849 3.11828 1.10778 -0.51321 2.64196 1.61428 -1.51373 -2.65289 0.50228 0.01893 -3.13026 -3.13607 -0.00207 3.12483 -0.01813 -0.00384 3.13639 3.09763 -0.04430 -0.01236 3.12889 -3.09865 0.06807 0.01091 -3.10556 3.14038 -0.00503 0.00573 -3.13968 0.00605 -3.14004 -3.13416 0.00294 -0.00350 3.13917 -3.14127 0.00140 0.00540 3.14138 -3.13585 0.00012 -0.00252 -3.13744 3.11379 -0.02113 -0.00229 3.13822 -3.13938 0.00113 0.00318 3.13721 -3.13278 0.00125 -0.00461 -3.13864 3.13030 -0.00373 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00008 0.00007 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00006 -0.00007 -0.00010 0.00003 0.00014 0.00000 -0.00002 -0.00004 0.00007 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00007 -0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00009 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00033 0.00039 0.00034 -0.00022 -0.00021 -0.00024 -0.00028 -0.00033 -0.00016 -0.00020 -0.00025 -0.00024 -0.00028 -0.00033 -0.00198 -0.00175 -0.00205 -0.00182 -0.00196 -0.00173 -0.00005 -0.00006 -0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00020 0.00021 0.00022 0.00023 0.00020 0.00021 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00016 0.00016 -0.00007 -0.00006 -0.00014 -0.00026 0.00008 -0.00004 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 0.00004 -0.00005 -0.00003 0.00007 0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00007 0.00000 0.00006 -0.00002 0.00004 0.00011 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00000 -0.00010 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00006 -0.00003 0.00001 0.00004 0.00001 0.00003 -0.00007 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00061 -0.00052 -0.00057 0.00056 0.00050 0.00026 0.00028 0.00027 0.00021 0.00022 0.00022 0.00015 0.00017 0.00016 -0.00027 -0.00022 -0.00020 -0.00016 -0.00015 -0.00010 0.00039 0.00041 0.00038 0.00036 0.00037 0.00035 0.00033 0.00035 0.00032 -0.00046 -0.00052 -0.00051 -0.00057 -0.00045 -0.00051 -0.00006 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00004 -0.00005 0.00013 0.00006 0.00009 0.00002 -0.00012 -0.00005 -0.00008 -0.00001 0.00002 0.00007 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00006 -0.00005 0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00008 0.00001 0.00007 -0.00001 -0.00007 0.00002 -0.00004 0.00019 0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00005 -0.00005 -0.00010 -0.00007 0.00020 0.00001 -0.00001 -0.00004 0.00005 0.00005 0.00002 -0.00006 0.00000 -0.00005 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00007 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00012 -0.00013 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00028 -0.00013 -0.00022 0.00034 0.00029 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00003 -0.00009 -0.00011 -0.00016 -0.00225 -0.00198 -0.00225 -0.00198 -0.00210 -0.00184 0.00034 0.00035 0.00033 0.00039 0.00039 0.00037 0.00036 0.00036 0.00034 -0.00026 -0.00031 -0.00029 -0.00034 -0.00025 -0.00030 -0.00009 -0.00004 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00028 0.00022 0.00002 -0.00005 -0.00026 -0.00032 0.00000 -0.00005 0.00006 0.00007 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 3.63211 3.47666 2.91629 2.87086 2.08753 2.91494 2.09352 2.09030 2.88075 2.09947 2.09026 2.68471 2.68110 2.67881 2.68298 2.68087 2.66549 2.07421 2.66383 2.07142 2.67198 2.07332 2.66645 2.07113 2.67326 2.06968 2.07035 2.67015 2.07072 2.67497 2.07095 2.07071 1.79320 1.92084 1.88723 1.84762 1.98398 1.90407 1.91517 1.96326 1.87744 1.91365 1.90712 1.92879 1.87055 1.99920 1.89210 1.90639 1.90855 1.90010 1.85184 2.14226 2.08208 2.05877 2.09273 2.11614 2.07389 2.16786 2.01251 2.10279 2.12893 2.06555 2.08870 2.10262 2.08770 2.09286 2.10743 2.08470 2.09105 2.10341 2.08435 2.09516 2.08201 2.09886 2.10231 2.09122 2.08869 2.10327 2.09473 2.09226 2.09619 2.09918 2.09149 2.09249 2.08767 2.09800 2.09749 0.56193 2.73840 -1.49336 -0.04854 3.10023 -1.11294 3.06923 1.04072 3.05053 0.94952 -1.07899 0.90708 -1.19393 3.06074 2.10980 -1.06390 -2.03504 1.07445 0.10230 -3.07140 1.11706 -1.01935 -3.02986 -3.08231 1.06446 -0.94605 -1.02813 3.11864 1.10813 -0.51347 2.64165 1.61399 -1.51407 -2.65314 0.50198 0.01883 -3.13029 -3.13612 -0.00206 3.12485 -0.01809 -0.00386 3.13638 3.09792 -0.04408 -0.01234 3.12885 -3.09891 0.06776 0.01091 -3.10561 3.14044 -0.00495 0.00573 -3.13966 0.00606 -3.14002 -3.13416 0.00294 -0.00351 3.13917 -3.14130 0.00139 0.00537 3.14137 -3.13582 0.00019 -0.00253 -3.13745 3.11383 -0.02109 -0.00229 3.13821 -3.13938 0.00111 0.00321 3.13725 -3.13278 0.00125 -0.00462 -3.13865 3.13031 -0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.006700 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.700035e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 7 3 6 17 4 18 19 5 20 21 7 8 10 11 9 12 22 13 23 14 24 15 25 13 26 27 16 28 16 29 30 1.9219 1.8397 1.5433 1.5192 1.1047 1.5425 1.1078 1.1061 1.5244 1.111 1.1061 1.4207 1.4188 1.4175 1.4198 1.4187 1.4105 1.0976 1.4096 1.0962 1.414 1.0972 1.411 1.096 1.4146 1.0952 1.0956 1.413 1.0958 1.4156 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 1 1 1 3 3 6 2 2 2 4 4 18 3 3 3 5 5 20 4 4 7 2 2 10 1 1 5 5 5 12 7 7 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 15 15 15 16 16 16 7 3 6 17 6 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 13 23 23 14 24 24 15 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 102.7403 110.0592 108.1356 105.8649 113.662 109.0945 109.7317 112.4891 107.5669 109.6416 109.2689 110.5148 107.1747 114.5484 108.4104 109.2273 109.3498 108.8676 106.1019 122.7436 119.2924 117.9596 119.907 121.2419 118.8257 124.2116 115.3084 120.4787 121.9802 118.3458 119.674 120.4729 119.615 119.9117 120.7465 119.4471 119.8063 120.5158 119.4175 120.051 119.2888 120.256 120.4546 119.8185 119.6716 120.5098 120.0192 119.8758 120.1042 120.2742 119.8348 119.8899 119.6147 120.2078 120.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 7 2 2 1 1 1 6 6 6 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 8 8 4 4 7 7 2 2 11 11 2 2 10 10 1 1 5 5 5 5 22 22 7 7 23 23 6 6 24 24 6 6 25 25 8 8 26 26 10 10 28 28 11 11 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 3 6 17 5 9 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 9 1 9 12 22 12 22 14 24 14 24 15 25 15 25 13 23 13 23 13 26 13 26 12 27 12 27 16 28 16 28 16 29 16 29 9 27 9 27 15 30 15 30 14 30 14 32.2124 156.9062 -85.5506 -2.8008 177.6138 -63.7683 175.8541 59.6317 174.7799 54.4023 -61.82 51.9769 -68.4006 175.377 121.0116 -60.8436 -116.4701 61.6747 5.9821 -175.8731 63.9834 -58.4243 -173.6171 -176.6254 60.9669 -54.2259 -58.9281 178.6642 63.4714 -29.405 151.373 92.4916 -86.7305 -151.9995 28.7785 1.0844 -179.3504 -179.6837 -0.1185 179.0395 -1.0389 -0.2198 179.7018 177.4813 -2.538 -0.7082 179.2724 -177.5396 3.9002 0.6248 -177.9354 179.9304 -0.2879 0.3283 -179.8901 0.3467 -179.911 -179.5739 0.1684 -0.2004 179.8609 -179.9813 0.08 0.3095 179.9876 -179.6711 0.007 -0.1442 -179.7618 178.4069 -1.2107 -0.1314 179.8067 -179.8733 0.0649 0.1824 179.7489 -179.495 0.0715 -0.2643 -179.8309 179.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2254999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.831183 0.000000 2.763461 1.530893 0.000000 3.249372 2.525028 1.526537 0.000000 2.827416 3.026934 2.554801 1.507356 0.000000 2.753242 1.517148 2.543497 3.878392 4.505016 0.000000 1.789029 2.805985 2.971023 2.566158 1.404796 4.166572 0.000000 4.111412 4.420936 3.814425 2.492098 1.407386 5.905650 2.422379 0.000000 2.724228 4.121982 4.362997 3.836657 2.425525 5.388712 1.405381 2.774709 0.000000 3.497275 2.521463 3.782688 4.952792 5.502841 1.394198 5.033618 6.883855 6.134930 0.000000 3.578694 2.521374 2.901025 4.416577 5.150166 1.394123 4.907872 6.514170 6.123072 2.415904 0.000000 4.594521 5.349248 4.974304 3.791466 2.439867 6.815948 2.808763 1.393707 2.408956 7.716808 7.465706 0.000000 4.044471 5.227981 5.194255 4.316156 2.810956 6.597596 2.436362 2.406665 1.394714 7.393766 7.297191 1.388880 0.000000 4.703258 3.805078 4.909930 6.205134 6.820685 2.414944 6.329555 8.215168 7.397084 1.394944 2.789811 9.053074 8.692649 0.000000 4.764085 3.804949 4.267767 5.786090 6.539424 2.414797 6.229992 7.907923 7.387239 2.789644 1.394934 8.839982 8.610641 2.415959 0.000000 5.230014 4.305599 5.104837 6.555709 7.263774 2.788451 6.841083 8.663832 7.948785 2.415978 2.416058 9.552764 9.235748 1.394863 1.394846 0.000000 2.398499 1.098260 2.142691 2.653746 3.184685 2.125971 3.090423 4.469557 4.343901 2.620427 3.348618 5.407565 5.356235 3.989751 4.501577 4.755694 0.000000 3.740577 2.170331 1.097981 2.135779 3.470302 2.715139 4.036231 4.604211 5.433988 3.860835 2.877667 5.865122 6.209687 4.833154 4.090640 4.926706 2.551634 0.000000 2.919549 2.189786 1.098099 2.147478 2.847364 2.906992 3.133999 4.022346 4.409246 4.277657 2.820802 5.079070 5.235928 5.259683 4.161977 5.213003 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8.699311 8.346359 2.444799 0.000000 5.324074 4.364074 5.159743 6.649534 7.354199 2.845580 6.929937 8.742498 8.008113 2.448435 2.451247 9.626073 9.294207 1.412964 1.415553 0.000000 2.464733 1.104672 2.171941 2.740680 3.401318 2.159044 3.311840 4.742671 4.604587 2.608465 3.461487 5.724989 5.664044 4.020801 4.616805 4.843941 0.000000 3.822807 2.154298 1.107842 2.175885 3.517182 2.743663 4.095267 4.655510 5.498412 3.495519 3.410498 5.929785 6.279097 4.568799 4.501210 4.992322 2.531129 0.000000 3.011613 2.180094 1.106140 2.190606 2.843364 2.833189 3.139148 3.987010 4.395490 4.097709 2.921981 5.043102 5.207066 5.095129 4.203595 5.140973 3.086282 1.781730 0.000000 3.678280 2.781903 2.167044 1.110995 2.163455 4.170872 3.117117 3.028687 4.370902 4.853160 5.149245 4.308700 4.851791 6.210577 6.441592 6.898824 2.496229 2.497554 3.093719 0.000000 4.297896 3.509906 2.174073 1.106126 2.153602 4.724517 3.428943 2.644537 4.589195 5.672674 5.294313 4.037919 4.833601 6.889815 6.578580 7.284551 3.732197 2.463954 2.542025 1.771860 0.000000 5.052699 5.097229 4.138074 2.710334 2.167133 6.512974 3.423978 1.097630 3.903237 7.548356 7.044930 2.174234 3.433089 8.853056 8.424311 9.243288 5.220809 4.749738 4.334560 3.091767 2.397372 0.000000 2.837153 4.631066 5.051281 4.762554 3.453740 5.612314 2.179699 3.901773 1.096154 6.708676 5.836967 3.437337 2.174780 7.808793 7.069119 7.970346 4.993717 6.148979 4.989991 5.218997 5.550783 4.999376 0.000000 4.140743 2.738806 3.846123 4.853883 5.693122 2.177699 5.487843 7.054710 6.707878 1.097158 3.437157 8.043700 7.888941 2.178378 3.917027 3.441116 2.337351 3.664259 4.558274 4.572078 5.675282 7.475121 6.881112 0.000000 3.058025 2.768580 3.071022 4.413513 4.692601 2.178448 4.218093 5.944712 5.181744 3.435308 1.095996 6.673072 6.339879 3.920883 2.177379 3.443925 3.828338 3.531461 2.481539 5.120388 4.992726 6.547822 5.269236 4.341940 0.000000 5.762822 6.560803 5.964437 4.718666 3.461915 7.961859 3.927704 2.178497 3.439333 9.095872 8.349259 1.095223 2.184320 10.392854 9.741986 10.685474 6.743125 6.819051 5.975731 5.121329 4.721746 2.505773 4.346638 9.073254 7.690750 0.000000 4.931476 6.377768 6.303742 5.473448 3.949698 7.600995 3.444636 3.436128 2.171725 8.750950 7.857346 2.185210 1.095585 9.954540 9.174280 10.147372 6.650395 7.356334 6.222077 5.925335 5.907711 4.345680 2.498594 8.827066 7.170115 2.525960 0.000000 5.939424 4.719419 5.698300 6.994018 7.851422 3.450904 7.528721 9.251253 8.683847 2.177987 3.920912 10.217444 9.959322 1.095780 3.439914 2.179535 4.695581 5.362244 6.083544 6.892522 7.699897 9.683881 8.696628 2.505168 5.016580 11.273432 10.853005 0.000000 5.244519 4.734486 5.199875 6.690497 7.156224 3.448549 6.660121 8.432129 7.569075 3.915755 2.174975 9.175855 8.784056 3.438156 1.095899 2.179661 5.588550 5.263370 4.723151 7.263568 7.204024 8.982549 7.490360 5.012880 2.505139 10.191863 9.555910 4.346414 0.000000 6.368759 5.459793 6.218153 7.721323 8.436192 3.941354 7.995624 9.818129 9.039197 3.442719 3.443978 10.691591 10.335358 2.180641 2.182634 1.095775 5.918305 5.995624 6.150923 7.971672 8.320291 10.311323 8.953313 4.347501 4.348805 11.749316 11.165726 2.513905 2.512483 0.000000 1.4694867 0.2333068 0.2186358 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7422 LenP2D= 24273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -976.879485353066 -976.969049612569 -0.089564259503 -977.153429909955 -0.184380297386 -977.153460480249 -0.000030570294 -977.170771220369 -0.017310740121 -977.171528612222 -0.000757391853 -977.171544776426 -0.000016164204 -977.171551865969 -0.000007089543 -977.171708498675 -0.000156632706 -977.171708301712 0.000000196964 -977.171708756868 -0.000000455157 -977.171708872023 -0.000000115155 -977.171708881869 -0.000000009846 -977.171708882180 -0.000000000311 -977.171708882221 -0.000000000041 -977.171708882166 0.000000000055 -977.171708882 16 9.738901383404e+02 -4.505969799323e+03 1.447074008241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93306334e-01 -6.78916010e-01 -2.38627266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 -0.006882629 0.028022699 0.012483125 -0.014963890 -0.021681709 -0.009053221 0.004401829 -0.004148027 -0.002457778 -0.002249898 -0.001796038 0.002937023 0.001839373 -0.009777352 -0.004164079 0.025128253 -0.000798653 -0.000122931 0.008111333 -0.001162677 0.000684086 0.000407635 -0.001185960 0.000471282 -0.000588048 0.010468589 0.002570881 -0.002159358 0.005793771 -0.008579555 -0.005050429 -0.004188395 0.012150604 0.013006763 -0.010177008 -0.002758449 0.002782782 0.011930115 0.003609721 -0.006084191 0.006114690 -0.007505857 -0.004706566 -0.004018171 0.007632348 -0.013388370 0.001448484 0.002371365 0.002276417 0.000459537 -0.005346778 -0.006133228 -0.002268941 -0.002127562 -0.001238101 0.003233922 0.004994224 -0.001390895 -0.003092082 -0.007479717 0.003937137 -0.005162213 0.000035374 -0.001253699 -0.006582022 -0.001131326 -0.004154753 0.004699653 0.000595774 0.004727128 0.002095274 -0.004684243 0.006574531 -0.002862373 0.001743821 0.006455774 -0.001967422 -0.000446488 0.003790743 0.005150580 0.001418428 -0.003726014 0.003476009 -0.004183712 -0.002735935 -0.002813975 0.005263547 -0.006733694 0.000789696 0.001080092 0.028022699 0.007116311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.182642943257 -977.182737769828 -0.000094826571 -977.182737789115 -0.000000019287 -977.182786201719 -0.000048412604 -977.182786148314 0.000000053406 -977.182786502789 -0.000000354475 -977.182786690267 -0.000000187478 -977.182786702408 -0.000000012141 -977.182786702601 -0.000000000193 -977.182786702650 -0.000000000049 -977.182786702654 -0.000000000004 -977.182786703 11 9.729397848264e+02 -4.473299092969e+03 1.431321310103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.081073 -9.943131 -9.933377 -9.921303 -9.915429 -9.910117 -9.909822 -9.909418 -9.909016 -9.908614 -9.907203 -9.907188 -9.903882 -9.903562 -9.902598 -9.900435 -7.682280 -5.705542 -5.700538 -5.691591 -0.792828 -0.780785 -0.745502 -0.705969 -0.694159 -0.677392 -0.663857 -0.646168 -0.589297 -0.565138 -0.549601 -0.540157 -0.526995 -0.496769 -0.464463 -0.448690 -0.426828 -0.423320 -0.406189 -0.403090 -0.388747 -0.383172 -0.376997 -0.372621 -0.359765 -0.350125 -0.339623 -0.332399 -0.321261 -0.310746 -0.309102 -0.304632 -0.299939 -0.281084 -0.269241 -0.249516 -0.229190 -0.223268 -0.217690 -0.177322 -0.048796 -0.040988 -0.036067 -0.029570 0.007368 0.039319 0.083820 0.089741 0.094977 0.100157 0.109880 0.116939 0.123439 0.129277 0.136131 0.138058 0.140071 0.150742 0.151954 0.158913 0.164736 0.172640 0.182617 0.195026 0.207290 0.213039 0.222405 0.228258 0.237289 0.242684 0.255204 0.264010 0.269051 0.272603 0.282224 0.285756 0.301077 0.308193 0.310364 0.333818 0.336658 0.339883 0.342600 0.347818 0.354932 0.359181 0.365426 0.369593 0.373753 0.375732 0.382547 0.392936 0.396553 0.402463 0.405256 0.415198 0.420040 0.425671 0.429553 0.436464 0.441401 0.454366 0.458473 0.476797 0.485778 0.491384 0.496672 0.510192 0.531654 0.551579 0.564642 0.578094 0.601043 0.601561 0.608945 0.621666 0.625153 0.649984 0.657209 0.671759 0.692224 0.709971 0.720318 0.734268 0.774030 0.787196 0.834075 0.860652 0.892966 0.905057 0.912881 0.916397 0.931153 0.943097 0.966610 0.990565 1.010717 1.021690 1.034053 1.046776 1.089299 1.093647 1.111328 1.133242 1.166006 1.174794 1.186375 1.203188 1.234633 1.249599 1.299294 1.320142 1.355834 1.437266 1.469815 1.493014 5.157765 5.176573 5.312674 7.536683 22.291742 22.344808 22.517452 22.541804 22.552435 22.576696 22.583980 22.634119 22.659161 22.672914 22.685422 22.690509 22.699564 22.774170 22.788058 191.803496 121.095899 15.957492 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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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22730 0.97864 1.00664 1.07591 0.89076 1.78949 1.79791 1.80738 0.21222 0.21142 0.20980 0.58602 0.68773 0.81027 0.35270 0.62774 0.83666 1.17441 0.81395 0.71052 0.82493 0.85301 0.82358 0.91051 0.08787 0.11431 0.32013 1.17429 0.81421 0.72319 0.61641 0.87642 0.85829 0.92385 0.09044 0.10061 0.20338 1.17425 0.81417 0.72093 0.66706 0.86751 0.90347 0.90829 0.10165 0.20022 0.18570 1.17437 0.81398 0.75319 0.37113 0.90930 0.87712 0.80112 -0.18565 -0.25515 0.13150 1.17440 0.81396 0.75444 0.38616 0.88814 0.77524 0.91859 -0.19615 0.19801 -0.28275 1.17442 0.81386 0.73470 0.75586 0.84246 0.90725 0.82166 0.03058 0.06700 0.23224 1.17439 0.81405 0.75236 0.55044 0.90931 0.91311 0.79027 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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 0.150348 -0.633221 -0.381107 -0.543258 0.609099 0.569947 -0.380027 -0.410562 -0.271908 -0.455611 -0.354754 -0.246165 -0.239175 -0.218930 -0.237171 -0.240871 0.278754 0.224439 0.236205 0.221077 0.227659 0.229679 0.241642 0.233400 0.250932 0.227696 0.228947 0.227108 0.226182 0.229643 0.00000 -2.30938445e-01 -7.15971707e-01 -2.57119928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5870 -1.8198 -0.6535 2.0207 -89.8090 -101.7044 -97.5350 -1.3194 1.3942 2.7725 6.5405 -5.3550 -1.1855 -1.3194 1.3942 2.7725 -24.2047 -24.8730 -9.2922 25.0439 1.7118 10.3499 -29.4769 -5.9686 0.3473 14.0203 -5051.2391 -676.5513 -470.1477 -29.3496 3.6946 33.4439 -63.5191 -68.6970 -91.7591 -1081.9876 -1005.9223 -206.1256 6.3615 -2.4359 9.2393 0 -977.1827867 7.627E-9 8.051E-6 4.8626896,-3.9812812,-0.8814084,-0.9809278,1.0365313,2.0612953 C01 [X(C15H14S1)] -0.2309384 -0.7159717 -0.2571199 @ 0.000018375 0.000010055 -0.000006005 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0.000001712 0.000001372 -0.000003613 -0.000000741 -0.000000943 -0.000003464 -0.000003257 212.2254999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000022251 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.2254999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12328.inp" -scrdir="/scratch/" chk=000022251-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 000022251 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 32 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 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 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 (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| 0.000216 0.000048 0.042358 0.012042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.145752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.8551862632 196 452 196 60 60 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 30 30 30 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 0 212.2254999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.921931 0.000000 2.847828 1.543261 0.000000 3.288453 2.565556 1.542503 0.000000 2.888282 3.142143 2.580135 1.524437 0.000000 2.796333 1.519204 2.563503 3.929541 4.574329 0.000000 1.839740 2.939047 3.013636 2.585564 1.420701 4.232441 0.000000 4.175448 4.554184 3.837168 2.540317 1.418769 5.982695 2.433385 0.000000 2.762012 4.266189 4.408375 3.881245 2.464868 5.446606 1.418661 2.805626 0.000000 3.890319 2.542613 3.626615 4.886424 5.676078 1.417539 5.380027 7.079801 6.588751 0.000000 3.285332 2.561488 3.179416 4.642463 5.135316 1.419795 4.695006 6.480715 5.767209 2.442537 0.000000 4.667886 5.511189 5.012413 3.854589 2.474316 6.901779 2.832517 1.410518 2.443643 8.041590 7.303301 0.000000 4.099970 5.389531 5.239719 4.377871 2.854158 6.670017 2.455194 2.437833 1.409634 7.824370 6.990826 1.414626 0.000000 5.037226 3.847894 4.809942 6.180110 6.980269 2.461332 6.629131 8.387299 7.783680 1.413971 2.825155 9.331698 9.060166 0.000000 4.581154 3.856241 4.478611 5.985570 6.544009 2.457894 6.081756 7.884174 7.097022 2.819886 1.411004 8.699311 8.346359 2.444799 0.000000 5.324074 4.364073 5.159744 6.649534 7.354199 2.845580 6.929936 8.742498 8.008113 2.448434 2.451246 9.626073 9.294207 1.412964 1.415553 0.000000 2.464733 1.104672 2.171940 2.740680 3.401319 2.159044 3.311840 4.742671 4.604587 2.608465 3.461487 5.724989 5.664045 4.020801 4.616805 4.843940 0.000000 3.822807 2.154298 1.107842 2.175884 3.517182 2.743664 4.095267 4.655509 5.498411 3.495519 3.410498 5.929785 6.279097 4.568799 4.501210 4.992322 2.531128 0.000000 3.011613 2.180093 1.106140 2.190605 2.843364 2.833189 3.139147 3.987010 4.395489 4.097709 2.921981 5.043102 5.207066 5.095129 4.203595 5.140973 3.086281 1.781730 0.000000 3.678281 2.781904 2.167044 1.110995 2.163456 4.170873 3.117117 3.028688 4.370902 4.853161 5.149246 4.308701 4.851791 6.210577 6.441593 6.898824 2.496229 2.497554 3.093719 0.000000 4.297897 3.509907 2.174073 1.106126 2.153603 4.724518 3.428943 2.644537 4.589196 5.672674 5.294314 4.037920 4.833602 6.889815 6.578580 7.284551 3.732197 2.463953 2.542025 1.771860 0.000000 5.052699 5.097229 4.138074 2.710334 2.167132 6.512974 3.423978 1.097630 3.903237 7.548356 7.044930 2.174235 3.433089 8.853055 8.424311 9.243288 5.220809 4.749738 4.334559 3.091766 2.397372 0.000000 2.837153 4.631066 5.051281 4.762555 3.453740 5.612315 2.179699 3.901772 1.096153 6.708677 5.836968 3.437336 2.174780 7.808794 7.069119 7.970346 4.993718 6.148979 4.989991 5.218997 5.550784 4.999376 0.000000 4.140743 2.738806 3.846123 4.853882 5.693122 2.177699 5.487842 7.054710 6.707877 1.097158 3.437157 8.043700 7.888941 2.178378 3.917027 3.441116 2.337351 3.664259 4.558273 4.572078 5.675281 7.475120 6.881112 0.000000 3.058024 2.768580 3.071022 4.413513 4.692601 2.178448 4.218092 5.944712 5.181743 3.435307 1.095997 6.673072 6.339878 3.920884 2.177379 3.443925 3.828337 3.531461 2.481539 5.120388 4.992726 6.547821 5.269237 4.341940 0.000000 5.762822 6.560803 5.964437 4.718667 3.461915 7.961860 3.927705 2.178497 3.439333 9.095873 8.349260 1.095223 2.184321 10.392854 9.741987 10.685474 6.743125 6.819051 5.975732 5.121329 4.721747 2.505774 4.346638 9.073254 7.690750 0.000000 4.931477 6.377768 6.303741 5.473449 3.949698 7.600995 3.444636 3.436128 2.171725 8.750950 7.857346 2.185210 1.095585 9.954540 9.174280 10.147372 6.650395 7.356334 6.222077 5.925336 5.907712 4.345681 2.498593 8.827066 7.170114 2.525961 0.000000 5.939423 4.719418 5.698300 6.994017 7.851423 3.450903 7.528720 9.251253 8.683846 2.177987 3.920912 10.217444 9.959322 1.095779 3.439915 2.179535 4.695580 5.362244 6.083544 6.892522 7.699897 9.683881 8.696628 2.505168 5.016581 11.273432 10.853005 0.000000 5.244519 4.734486 5.199876 6.690497 7.156225 3.448549 6.660120 8.432130 7.569075 3.915754 2.174975 9.175855 8.784056 3.438156 1.095899 2.179660 5.588549 5.263370 4.723152 7.263569 7.204024 8.982549 7.490361 5.012880 2.505139 10.191864 9.555911 4.346414 0.000000 6.368759 5.459793 6.218154 7.721323 8.436193 3.941354 7.995624 9.818129 9.039197 3.442719 3.443978 10.691592 10.335359 2.180642 2.182635 1.095776 5.918305 5.995624 6.150924 7.971672 8.320291 10.311322 8.953314 4.347502 4.348805 11.749317 11.165726 2.513905 2.512483 0.000000 C15H14S 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 0 212.2254999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,4,3,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:30SCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s5;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4694865 0.2333068 0.2186358 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= 8256 NPrTT= 41418 LenC2= 7422 LenP2D= 24273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -976.914826976070 -976.989515906082 -0.074688930012 -977.162610428455 -0.173094522374 -977.163624540936 -0.001014112481 -977.181591023506 -0.017966482569 -977.182708445958 -0.001117422452 -977.182733814558 -0.000025368600 -977.182742756812 -0.000008942254 -977.182788183564 -0.000045426752 -977.182787986736 0.000000196828 -977.182788460032 -0.000000473296 -977.182788583064 -0.000000123032 -977.182788597926 -0.000000014862 -977.182788598179 -0.000000000253 -977.182788598183 -0.000000000003 -977.182788598198 -0.000000000015 -977.182788598 16 9.729398528074e+02 -4.473299227983e+03 1.431321400314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.92D+02 9.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 7.11D+01 1.86D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 3.49D-01 5.99D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 9.18D-05 1.38D-03. 62 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 2.77D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 2.78D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.13D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.682 0.699 143.481 -8.982 -7.143 114.505 451.142 -2.095 292.051 -27.352 -21.693 221.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1721.500S 2017-04-25T18:31:33.000+02:00 -88.08107 -9.94313 -9.93338 -9.92130 -9.91543 -9.91011 -9.90982 -9.90941 -9.90901 -9.90861 -9.90721 -9.90718 -9.90388 -9.90356 -9.90260 -9.90044 -7.68228 -5.70554 -5.70054 -5.69159 -0.79283 -0.78078 -0.74550 -0.70597 -0.69416 -0.67739 -0.66386 -0.64617 -0.58930 -0.56514 -0.54960 -0.54016 -0.52699 -0.49677 -0.46446 -0.44869 -0.42683 -0.42332 -0.40619 -0.40309 -0.38875 -0.38317 -0.37699 -0.37262 -0.35977 -0.35013 -0.33962 -0.33240 -0.32125 -0.31074 -0.30910 -0.30463 -0.29994 -0.28108 -0.26924 -0.24952 -0.22919 -0.22327 -0.21769 -0.17733 -0.04879 -0.04099 -0.03607 -0.02957 0.00737 0.03932 0.08383 0.08976 0.09498 0.10016 0.10988 0.11694 0.12344 0.12928 0.13614 0.13806 0.14007 0.15074 0.15195 0.15891 0.16473 0.17265 0.18261 0.19504 0.20729 0.21303 0.22241 0.22826 0.23728 0.24269 0.25520 0.26403 0.26905 0.27261 0.28226 0.28582 0.30110 0.30816 0.31035 0.33382 0.33666 0.33986 0.34259 0.34780 0.35494 0.35918 0.36544 0.36960 0.37378 0.37572 0.38258 0.39293 0.39661 0.40248 0.40530 0.41520 0.42003 0.42568 0.42954 0.43646 0.44142 0.45437 0.45850 0.47681 0.48576 0.49139 0.49665 0.51021 0.53168 0.55159 0.56463 0.57809 0.60104 0.60152 0.60894 0.62166 0.62515 0.64992 0.65720 0.67177 0.69222 0.70995 0.72032 0.73426 0.77400 0.78722 0.83409 0.86069 0.89296 0.90505 0.91288 0.91640 0.93116 0.94311 0.96661 0.99055 1.01069 1.02170 1.03405 1.04679 1.08930 1.09363 1.11140 1.13327 1.16602 1.17478 1.18636 1.20319 1.23462 1.24960 1.29930 1.32014 1.35583 1.43728 1.46982 1.49301 5.15777 5.17658 5.31265 7.53668 22.29174 22.34481 22.51746 22.54181 22.55244 22.57669 22.58398 22.63412 22.65917 22.67292 22.68542 22.69052 22.69956 22.77418 22.78806 191.80350 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 S 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 0.150299 -0.633262 -0.381138 -0.543440 0.609223 0.569930 -0.379954 -0.410598 -0.271874 -0.455623 -0.354662 -0.246189 -0.239092 -0.218825 -0.237192 -0.240898 0.278766 0.224449 0.236200 0.221105 0.227693 0.229655 0.241635 0.233406 0.250888 0.227696 0.228914 0.227066 0.226173 0.229651 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 S C C C C C C C C C C C C C C C 0.150299 -0.354496 0.079510 -0.094642 0.609223 0.569930 -0.379954 -0.180943 -0.030239 -0.222217 -0.103774 -0.018493 -0.010178 0.008240 -0.011019 -0.011247 0.00000 2.29218467e-01 7.46670558e-01 1.47387801e-01 2.71681526e+02 6.98707234e-01 1.43480826e+02 -8.98241458e+00 -7.14293051e+00 1.14505219e+02 -0.0002 0.0009 0.0013 3.1772 5.1624 8.8233 16.9661 37.1295 74.8630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7864 36.9877 74.8566 118.6173 148.3687 204.1207 235.0929 240.6918 278.8676 324.3413 387.1298 403.8423 420.1861 434.2291 479.2544 505.9515 519.3848 562.0834 606.0907 617.0536 656.7925 661.3025 703.1034 717.7086 749.5837 764.1537 785.7674 806.0405 850.7402 861.6678 895.1362 919.5557 942.4901 954.7934 974.6580 978.0001 989.9149 995.1991 1025.7617 1029.7907 1038.5793 1047.7969 1073.7496 1084.9445 1122.5614 1152.2732 1172.3299 1172.6213 1186.6894 1199.6788 1207.0742 1212.7675 1248.0013 1276.1980 1286.4924 1327.4989 1345.2019 1361.0328 1376.3672 1386.5309 1424.8339 1441.8467 1453.5921 1456.4135 1472.6007 1481.6439 1578.9235 1593.0283 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