Gaussian 09 GINC-KIMIK2025 CBGUSER 000097432 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.21419999999983 0 1 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11400.inp" -scrdir="/scratch/" chk=000097432.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 000097432 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 2 3 16 17 12 13 12 13 14 15 14 15 18 19 24 25 18 20 19 21 22 23 26 28 27 29 24 30 25 31 26 27 32 33 1.4545 1.4553 1.7519 1.7708 1.2534 1.2534 1.2535 1.2535 1.2547 1.2547 1.2546 1.2548 1.4227 1.4228 1.4202 1.4202 1.395 1.395 1.3853 1.3861 1.395 1.3949 1.3949 1.0859 1.3948 1.0853 1.3948 1.0875 1.3949 1.0875 1.3948 1.3948 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 16 4 4 6 5 5 7 8 8 10 9 9 11 1 1 18 1 1 19 12 12 16 13 13 17 16 16 26 17 17 27 18 18 24 19 19 25 14 14 22 15 15 23 20 20 24 21 21 25 1 1 1 1 1 1 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 16 17 16 17 17 6 18 18 7 19 19 10 24 24 11 25 25 18 20 20 19 21 21 16 22 22 17 23 23 26 28 28 27 29 29 24 30 30 25 31 31 22 26 26 23 27 27 24 32 32 25 33 33 120.0173 106.1422 107.9233 108.8739 105.1564 108.306 122.2475 118.8815 118.8709 122.254 118.8747 118.8713 122.0457 118.9737 118.9806 122.0452 118.9784 118.9764 121.6545 118.349 119.9964 120.9946 117.6752 121.3302 121.3381 118.6707 119.991 121.9956 118.6668 119.3374 120.0024 123.6129 115.762 119.3317 124.2065 115.8299 120.0049 120.2871 119.708 120.0014 120.2958 119.7027 120.0212 119.9741 120.0046 120.0244 119.9711 120.0044 120.0007 118.0209 121.9505 119.9948 118.0265 121.9506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 17 17 2 2 3 3 16 16 4 4 6 6 5 5 7 7 8 8 10 10 9 9 11 11 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 12 12 16 16 13 13 17 17 16 16 28 28 17 17 29 29 18 18 30 30 19 19 31 31 14 14 22 22 15 15 23 23 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 18 20 18 20 18 20 19 21 19 21 19 21 16 22 16 22 17 23 17 23 22 26 22 26 23 27 23 27 12 22 12 22 26 28 26 28 13 23 13 23 27 29 27 29 24 30 24 30 25 31 25 31 24 32 24 32 25 33 25 33 14 26 14 26 15 27 15 27 20 32 20 32 21 33 21 33 45.7196 -134.3238 176.2111 -3.8323 -69.9516 110.005 175.5449 -4.5075 46.3221 -133.7304 -69.9494 109.9982 179.8344 0.0054 -0.1926 179.9783 179.8346 0.0019 -0.1855 179.9817 179.9305 0.0007 -0.0876 179.9827 179.932 -0.0134 -0.0742 179.9804 0.114 179.9408 -179.8419 -0.0151 -179.9364 9.5012 0.0209 -170.5414 0.1059 179.9375 -179.8398 -0.0081 -179.9366 9.569 0.0108 -170.4836 179.8386 -0.1168 0.0072 -179.9482 179.8386 -0.1222 0.0013 -179.9595 -0.0188 -178.134 171.2599 -6.8553 -0.0066 -178.1174 171.2658 -6.845 -179.9347 -0.005 0.0209 179.9506 -179.9427 0.0027 0.0183 179.9637 179.9406 -2.0204 0.0108 178.0499 179.9454 -2.02 0.0 178.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 15931 NPrTT= 84020 LenC2= 13154 LenP2D= 41532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.21D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.01254 0.01313 0.01413 0.01425 0.01428 0.01579 0.01739 0.01766 0.01948 0.01949 0.01963 0.02017 0.02133 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02189 0.02198 0.02449 0.03015 0.03678 0.08607 0.09235 0.09652 0.09784 0.10019 0.13801 0.14455 0.15852 0.15905 0.16000 0.16001 0.16017 0.16052 0.16888 0.21069 0.22408 0.22811 0.23513 0.23700 0.24519 0.24914 0.24957 0.24986 0.24999 0.25000 0.25000 0.25025 0.25037 0.25130 0.25385 0.25514 0.26753 0.29387 0.29760 0.35101 0.35142 0.35157 0.35189 0.35312 0.35395 0.39669 0.40464 0.40560 0.42097 0.42283 0.42437 0.42574 0.44577 0.45233 0.45798 0.46491 0.46496 0.46525 0.46755 0.47572 0.49205 0.57653 0.62332 0.67200 0.74286 0.80595 0.81517 0.81525 0.81560 0.82025 0.82048 0.82410 0.93900 RFO step: Lambda=-3.79278197D-07. 1 2 3 0.00159663 0.00000109 0.00000000 0.00000094 0.00000064 0.00000064 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 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 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 3.07685 3.07680 3.67352 3.67302 2.42192 2.42192 2.44398 2.44397 2.43293 2.43293 2.43279 2.43279 2.80245 2.80246 2.82141 2.82142 2.66402 2.64964 2.66392 2.64964 2.66201 2.66199 2.66325 2.07102 2.66327 2.07102 2.65593 2.06668 2.65596 2.06668 2.66532 2.66534 2.06530 2.06530 2.07835 1.85678 1.82810 1.82762 1.85628 2.02728 2.17825 2.07011 2.03471 2.17836 2.07017 2.03451 2.18202 2.04892 2.05225 2.18201 2.04892 2.05225 2.19878 1.95825 2.11372 2.19816 1.95882 2.11371 2.13235 2.05107 2.09891 2.13193 2.05139 2.09902 2.08506 2.07223 2.12589 2.08501 2.07222 2.12595 2.05788 2.10670 2.11857 2.05780 2.10675 2.11861 2.06608 2.07854 2.13854 2.06609 2.07854 2.13854 2.07218 2.12282 2.08819 2.07221 2.12280 2.08818 0.88272 -2.09040 3.09829 0.12517 -1.14357 2.16650 3.09612 0.12334 0.88055 -2.09223 -1.14479 2.16561 -2.91179 0.27402 0.24544 -2.85194 -2.91249 0.27325 0.24600 -2.85144 -3.13200 0.01558 0.00880 -3.12681 -3.13187 0.01561 0.00870 -3.12700 0.23646 -2.95054 -3.08747 0.00872 2.98310 -0.15693 0.00065 -3.13937 0.23615 -2.95077 -3.08809 0.00817 2.98311 -0.15707 0.00105 -3.13912 3.08959 -0.04371 -0.00867 3.14122 3.09005 -0.04364 -0.00827 3.14123 -0.00957 3.13225 3.13040 -0.01096 -0.00969 3.13201 3.13044 -0.01105 -3.13587 -0.00048 -0.00263 3.13276 -3.13609 -0.00061 -0.00246 3.13303 -3.13819 0.00318 0.00964 -3.13217 -3.13811 0.00338 0.00963 -3.13207 -0.00004 0.00001 0.00007 0.00011 -0.00005 -0.00005 -0.00006 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00001 0.00000 -0.00011 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00008 -0.00001 -0.00007 0.00003 -0.00006 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00014 0.00011 0.00003 0.00010 -0.00011 0.00001 -0.00009 0.00005 0.00004 0.00015 -0.00013 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00008 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00005 -0.00002 -0.00002 -0.00007 0.00004 0.00003 0.00004 0.00001 -0.00001 -0.00007 0.00002 -0.00008 0.00002 -0.00002 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00019 0.00016 -0.00031 -0.00001 0.00034 -0.00001 -0.00005 0.00008 -0.00002 -0.00012 0.00002 0.00011 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00012 0.00015 -0.00006 0.00020 -0.00014 -0.00008 -0.00026 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0.00015 0.00004 0.00004 -0.00008 -0.00006 -0.00005 -0.00006 -0.00003 -0.00001 0.00011 -0.00007 0.00010 -0.00008 0.00005 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00005 0.00005 0.00029 -0.00013 -0.00008 0.00004 0.00002 -0.00014 0.00030 -0.00021 -0.00009 0.00027 -0.00023 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 -0.00033 0.00021 0.00010 -0.00018 0.00006 0.00011 0.00008 -0.00015 0.00007 0.00020 -0.00024 0.00004 -0.00017 0.00006 0.00011 -0.00016 0.00008 0.00008 -0.00009 0.00000 0.00009 -0.00007 0.00000 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00010 0.00001 -0.00011 0.00009 0.00000 -0.00010 -0.00193 -0.00179 -0.00164 -0.00151 -0.00166 -0.00153 -0.00102 -0.00096 -0.00133 -0.00127 -0.00131 -0.00125 0.00098 0.00088 0.00112 0.00102 0.00130 0.00129 0.00136 0.00135 0.00068 0.00064 0.00012 0.00008 0.00013 0.00012 0.00068 0.00066 -0.00007 0.00003 -0.00021 -0.00012 -0.00014 -0.00022 0.00004 -0.00004 0.00010 0.00010 0.00003 0.00003 -0.00015 -0.00021 -0.00005 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0.00010 -0.00004 -0.00006 -0.00201 -0.00170 -0.00185 -0.00155 -0.00146 -0.00116 -0.00054 -0.00028 -0.00064 -0.00038 -0.00084 -0.00058 0.00005 0.00004 0.00055 0.00054 0.00144 0.00165 0.00116 0.00136 0.00070 0.00061 0.00012 0.00003 0.00008 0.00009 0.00067 0.00068 -0.00014 -0.00013 -0.00045 -0.00044 -0.00001 -0.00011 0.00033 0.00023 0.00067 0.00045 0.00038 0.00016 -0.00032 -0.00016 -0.00007 0.00008 0.00037 -0.00003 0.00037 -0.00003 -0.00029 -0.00028 -0.00009 -0.00009 -0.00015 -0.00008 -0.00005 0.00003 -0.00008 0.00013 -0.00024 -0.00003 -0.00029 -0.00019 0.00011 0.00021 -0.00006 -0.00006 -0.00006 -0.00007 0.00018 0.00011 0.00009 0.00001 0.00015 -0.00007 0.00015 -0.00006 3.07692 3.07691 3.67366 3.67330 2.42181 2.42180 2.44383 2.44382 2.43286 2.43286 2.43270 2.43270 2.80263 2.80266 2.82144 2.82144 2.66387 2.64961 2.66390 2.64962 2.66199 2.66197 2.66330 2.07096 2.66330 2.07096 2.65596 2.06669 2.65598 2.06669 2.66533 2.66531 2.06532 2.06532 2.07845 1.85682 1.82771 1.82765 1.85664 2.02714 2.17849 2.06998 2.03459 2.17851 2.06996 2.03459 2.18205 2.04893 2.05220 2.18205 2.04893 2.05220 2.19833 1.95861 2.11376 2.19818 1.95874 2.11374 2.13218 2.05108 2.09907 2.13218 2.05106 2.09909 2.08490 2.07234 2.12595 2.08491 2.07233 2.12594 2.05774 2.10674 2.11868 2.05773 2.10675 2.11867 2.06611 2.07854 2.13852 2.06612 2.07853 2.13852 2.07231 2.12276 2.08811 2.07231 2.12276 2.08811 0.88071 -2.09210 3.09644 0.12363 -1.14504 2.16534 3.09558 0.12306 0.87991 -2.09261 -1.14564 2.16503 -2.91174 0.27406 0.24598 -2.85140 -2.91105 0.27489 0.24716 -2.85008 -3.13129 0.01619 0.00892 -3.12678 -3.13179 0.01570 0.00937 -3.12633 0.23632 -2.95067 -3.08792 0.00828 2.98308 -0.15704 0.00098 -3.13914 0.23683 -2.95031 -3.08771 0.00833 2.98279 -0.15723 0.00098 -3.13904 3.08996 -0.04374 -0.00831 3.14118 3.08976 -0.04393 -0.00836 3.14114 -0.00972 3.13217 3.13036 -0.01094 -0.00977 3.13214 3.13019 -0.01108 -3.13616 -0.00067 -0.00252 3.13297 -3.13615 -0.00067 -0.00252 3.13295 -3.13801 0.00329 0.00973 -3.13215 -3.13796 0.00331 0.00978 -3.13213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000036 0.007099 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.665654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 2 3 16 17 12 13 12 13 14 15 14 15 18 19 24 25 18 20 19 21 22 23 26 28 27 29 24 30 25 31 26 27 32 33 1.6282 1.6282 1.9439 1.9437 1.2816 1.2816 1.2933 1.2933 1.2875 1.2875 1.2874 1.2874 1.483 1.483 1.493 1.493 1.4097 1.4021 1.4097 1.4021 1.4087 1.4087 1.4093 1.0959 1.4093 1.0959 1.4055 1.0936 1.4055 1.0936 1.4104 1.4104 1.0929 1.0929 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 16 4 4 6 5 5 7 8 8 10 9 9 11 1 1 18 1 1 19 12 12 16 13 13 17 16 16 26 17 17 27 18 18 24 19 19 25 14 14 22 15 15 23 20 20 24 21 21 25 1 1 1 1 1 1 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 16 17 16 17 17 6 18 18 7 19 19 10 24 24 11 25 25 18 20 20 19 21 21 16 22 22 17 23 23 26 28 28 27 29 29 24 30 30 25 31 31 22 26 26 23 27 27 24 32 32 25 33 33 119.0806 106.3858 104.7425 104.715 106.3569 116.1547 124.8044 118.6088 116.58 124.8108 118.6123 116.5691 125.0203 117.3943 117.5854 125.0201 117.3944 117.5855 125.981 112.1993 121.1072 125.9452 112.2323 121.1069 122.1749 117.5175 120.2588 122.1505 117.536 120.265 119.4654 118.7302 121.8044 119.4625 118.7294 121.808 117.908 120.705 121.3852 117.9033 120.7078 121.3873 118.3778 119.0919 122.5294 118.3782 119.0916 122.5293 118.727 121.6284 119.6446 118.729 121.6274 119.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 3 3 17 17 2 2 3 3 16 16 4 4 6 6 5 5 7 7 8 8 10 10 9 9 11 11 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 12 12 16 16 13 13 17 17 16 16 28 28 17 17 29 29 18 18 30 30 19 19 31 31 14 14 22 22 15 15 23 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 18 20 18 20 18 20 19 21 19 21 19 21 16 22 16 22 17 23 17 23 22 26 22 26 23 27 23 27 12 22 12 22 26 28 26 28 13 23 13 23 27 29 27 29 24 30 24 30 25 31 25 31 24 32 24 32 25 33 25 33 14 26 14 26 15 27 15 27 20 32 20 32 21 33 21 50.576 -119.771 177.519 7.172 -65.5219 124.1311 177.3944 7.0666 50.4518 -119.876 -65.5919 124.0803 -166.8335 15.7001 14.0625 -163.4038 -166.8736 15.656 14.0949 -163.3755 -179.4502 0.8925 0.5044 -179.1529 -179.4429 0.8947 0.4983 -179.1641 13.5481 -169.0534 -176.8988 0.4996 170.9189 -8.9914 0.0374 -179.8728 13.5305 -169.0665 -176.9348 0.4682 170.9194 -8.9992 0.0603 -179.8583 177.0204 -2.5043 -0.4968 179.9785 177.0467 -2.5004 -0.4736 179.9792 -0.5484 179.4644 179.359 -0.6282 -0.5551 179.4511 179.3609 -0.6329 -179.6722 -0.0274 -0.1509 179.4939 -179.6849 -0.0348 -0.141 179.5091 -179.8051 0.1823 0.5525 -179.46 -179.8005 0.1934 0.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.21419999999983 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454472 0.000000 1.455288 2.520146 0.000000 4.319185 4.002860 5.724055 0.000000 4.319304 5.717150 3.992759 7.096685 0.000000 2.563455 2.071918 4.012332 2.195215 5.951606 0.000000 2.563519 4.012251 2.072185 5.951596 2.195280 4.688884 0.000000 6.651558 7.353408 7.008258 6.191091 7.286910 7.024411 6.149571 0.000000 6.651751 6.985702 7.331630 7.286847 6.191082 6.149637 7.024503 11.326012 0.000000 6.668926 7.076032 7.445606 4.786010 7.913733 6.208521 6.811739 2.195160 10.719791 0.000000 6.669108 7.425862 7.054788 7.913721 4.785889 6.811828 6.208541 10.719752 2.195313 10.465188 0.000000 3.066810 2.867528 4.472212 1.253371 6.100024 1.253541 4.804335 5.974880 6.857895 4.991996 7.329940 0.000000 3.066916 4.465651 2.857240 6.100040 1.253381 4.804369 1.253527 6.857868 5.974992 7.329907 4.992028 5.022605 0.000000 5.961383 6.536236 6.552292 4.975882 7.038679 5.978702 5.841580 1.254696 10.473611 1.254595 10.061061 4.861513 6.472107 0.000000 5.961511 6.531070 6.514645 7.038587 4.975836 5.841582 5.978739 10.473590 1.254714 10.061068 1.254757 6.472077 4.861575 9.708722 0.000000 1.751938 2.569369 2.614700 3.580738 4.530135 2.755069 2.726942 4.940955 7.476299 4.941517 7.328232 2.456522 3.419217 4.209967 6.729895 0.000000 1.770800 2.614662 2.569269 4.535887 3.576714 2.734648 2.763136 7.486791 4.922876 7.337176 4.923211 3.427562 2.456037 6.740095 4.191240 2.855496 0.000000 2.753281 3.064049 3.911584 2.305966 5.438298 2.305984 3.947805 4.721601 7.513183 4.122324 7.589654 1.422680 4.402484 3.714650 6.909251 1.395019 3.480049 0.000000 2.753428 3.898406 3.047243 5.438205 2.305982 3.947772 2.306064 7.513140 4.721613 7.589594 4.122305 4.402415 1.422781 6.909244 3.714608 3.468461 1.385323 4.193151 0.000000 2.708524 3.714975 2.890260 4.722097 4.371681 4.148497 2.480580 4.121162 8.437715 4.721405 7.973567 3.727498 3.468494 3.714117 7.556257 1.394957 3.817021 2.416146 4.041451 0.000000 2.708702 2.868293 3.698140 4.371556 4.722019 2.480602 4.148519 8.437608 4.121121 7.973491 4.721375 3.468463 3.727503 7.556196 3.713985 3.802657 1.386106 4.041401 2.416051 4.973516 0.000000 4.044475 4.401686 5.027874 2.700297 6.100246 3.558814 4.737956 3.569948 8.502828 2.728109 8.448262 2.423698 5.235324 2.438125 7.873135 2.416099 4.741499 1.394979 5.237855 2.789720 5.336697 0.000000 4.044556 5.011166 4.382320 6.100146 2.700124 4.737943 3.558732 8.502673 3.570128 8.448135 2.728216 5.235248 2.423632 7.873024 2.438253 4.731131 2.399633 5.237800 1.394856 5.336640 2.789651 6.211141 0.000000 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0.76141 0.55629 0.85425 0.92143 0.84382 -0.07351 0.09780 0.16514 1.17437 0.81391 0.76096 0.55557 0.85628 0.92420 0.84531 -0.07587 0.09906 0.16485 1.17432 0.81390 0.75594 0.61438 0.85723 0.94936 0.83045 0.16663 0.17063 0.18175 1.17432 0.81390 0.75598 0.61481 0.85714 0.94919 0.83005 0.16597 0.17265 0.18211 1.17430 0.81390 0.77381 0.31021 0.82335 0.95594 0.83995 0.01161 -0.25482 0.07658 1.17430 0.81390 0.77356 0.30870 0.82378 0.95568 0.84084 0.01150 -0.25316 0.07681 1.17436 0.81395 0.75891 0.58758 0.87824 0.93659 0.81014 0.17913 0.14844 0.14618 1.17437 0.81394 0.75892 0.58872 0.87815 0.93638 0.80974 0.17978 0.14960 0.14604 0.50480 0.16594 0.50459 0.16428 0.49697 0.15055 0.49725 0.15058 0.50635 0.17813 0.50658 0.17793 -0.1376 -0.0001 0.5793 0.5954 -184.5691 -177.2834 -179.8219 6.4764 -0.0654 0.0003 -4.0110 3.2747 0.7363 6.4764 -0.0654 0.0003 -1.2902 -0.0188 -83.2280 -0.1512 -0.0860 146.4250 -0.7712 0.0230 -6.0685 8.4960 -10488.2220 -2461.6527 -2008.7885 -161.8612 2.2951 93.9365 0.0724 -0.5618 -0.0041 -1847.5160 -2052.5843 -717.1577 0.0067 0.0298 21.4192 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 0 392.21419999999983 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628198 0.000000 1.628173 2.806946 0.000000 4.609432 4.444069 6.117058 0.000000 4.607886 6.116071 4.439402 7.266999 0.000000 2.893696 2.985269 4.480686 2.281959 5.495786 0.000000 2.891443 4.479110 2.979964 5.495843 2.282024 3.980721 0.000000 6.839796 7.518732 7.048742 6.328975 8.409750 7.126728 6.388309 0.000000 6.839816 7.049844 7.518466 8.410096 6.329446 6.388154 7.126606 12.933891 0.000000 6.917266 7.341698 7.622702 4.864112 8.758205 6.273731 6.714255 2.284111 12.423376 0.000000 6.916908 7.623362 7.340107 8.758369 4.864769 6.713916 6.273948 12.423422 2.284108 12.121797 0.000000 3.372952 3.442326 4.876899 1.281626 6.130270 1.293297 4.307654 6.092342 7.665817 5.057142 7.892336 0.000000 3.371224 4.875871 3.437511 6.130774 1.281626 4.308031 1.293295 7.665913 6.092554 7.892710 5.057573 4.946153 0.000000 6.189892 6.766883 6.679297 5.090851 8.004930 6.071151 5.912262 1.287451 12.069254 1.287376 11.680730 4.961222 7.156877 0.000000 6.189720 6.680159 6.765983 8.005165 5.091368 5.912031 6.071134 12.069258 1.287452 11.680680 1.287375 7.156638 4.961500 11.265126 0.000000 1.943944 2.866310 2.835102 3.662219 4.996516 2.827275 2.768899 4.995336 8.185953 4.997797 8.035161 2.532426 3.802548 4.270039 7.442881 0.000000 1.943680 2.835418 2.865536 4.997323 3.662061 2.769986 2.826596 8.186162 4.995323 8.035452 4.997811 3.803187 2.532083 7.443140 4.270037 3.299670 0.000000 2.997735 3.452650 4.185684 2.379493 5.798068 2.363946 3.666509 4.788556 8.483692 4.166624 8.450533 1.482992 4.625664 3.773991 7.822330 1.409741 3.983118 0.000000 2.996982 4.185646 3.450168 5.798701 2.379539 3.667051 2.363810 8.483985 4.788504 8.450919 4.166631 4.625903 1.482996 7.822684 3.773959 3.982986 1.409685 4.690830 0.000000 2.793662 3.839511 2.906010 4.823967 5.194733 4.218556 2.958267 4.181261 9.248819 4.806118 8.887975 3.817738 4.176652 3.790965 8.412881 1.402128 4.285190 2.448623 4.735878 0.000000 2.793951 2.907098 3.840070 5.195719 4.823958 2.959412 4.217930 9.248996 4.181275 8.888236 4.806163 4.177475 3.817518 8.413101 3.790996 4.285246 1.402131 4.736051 2.448573 5.414317 0.000000 4.283924 4.717287 5.253340 2.769314 6.676339 3.609125 4.524100 3.639196 9.790785 2.758838 9.649434 2.472652 5.616941 2.489800 9.096298 2.443998 5.340405 1.408677 5.912247 2.844045 6.137111 0.000000 4.283397 5.253677 4.715288 6.676656 2.769659 4.524131 3.609130 9.790876 3.639217 9.649532 2.758860 5.616786 2.472886 9.096414 2.489821 5.340141 2.444014 5.911969 1.408664 6.136855 2.844106 7.129916 0.000000 4.700228 5.338831 5.260761 4.171549 6.801836 4.756433 4.612156 2.378133 10.678411 2.380460 10.352535 3.755891 5.850413 1.493028 9.887627 2.777011 5.974398 2.411021 6.419058 2.426171 6.950489 1.405459 7.723093 0.000000 4.700041 5.261536 5.337944 6.802214 4.171893 4.612185 4.756263 10.678456 2.378137 10.352563 2.380464 5.850360 3.756033 9.887682 1.493031 5.974180 2.777007 6.418796 2.410964 6.950294 2.426211 7.723056 1.405475 8.480763 0.000000 4.137001 5.008354 4.289604 5.037147 6.143271 5.027261 3.953292 2.772667 10.460812 3.651514 10.030268 4.305397 5.238697 2.503231 9.606508 2.428215 5.564527 2.823776 5.939523 1.409334 6.674263 2.469110 7.310679 1.410426 8.167190 0.000000 4.137151 4.290731 5.008545 6.143935 5.037312 3.953728 5.026819 10.460882 2.772672 10.030357 3.651525 5.239043 4.305338 9.606596 2.503239 5.564429 2.428189 5.939438 2.823687 6.674164 1.409342 7.310739 2.469131 8.167244 1.410435 7.919258 0.000000 2.799980 3.984086 2.283415 5.779449 4.936868 4.865897 2.907986 4.869452 9.232303 5.793939 8.795061 4.685785 4.019449 4.693574 8.362577 2.155070 4.296113 3.429493 4.651566 1.095937 5.477190 3.939462 6.044902 3.435442 6.912917 2.194381 6.703455 0.000000 2.800670 2.285011 3.985719 4.938122 5.779344 2.909577 4.865110 9.232472 4.869496 8.795349 5.793997 4.020699 4.685459 8.362800 4.693626 4.296290 2.155062 4.651921 3.429433 5.477269 1.095935 6.045231 3.939521 6.913137 3.435497 6.703583 2.194425 5.600243 0.000000 5.169999 5.429111 6.267414 2.447146 7.458211 3.938387 5.410106 3.987959 10.205471 2.439447 10.141249 2.679089 6.424223 2.711388 9.573879 3.438879 6.061609 2.180304 6.639157 3.937680 6.723229 1.093641 7.759384 2.184570 8.265699 3.460901 7.822825 5.033076 6.587590 0.000000 5.169302 6.267585 5.426462 7.458456 2.447689 5.409992 3.938663 10.205574 3.988018 10.141378 2.439519 6.423924 2.679514 9.574020 2.711448 6.061290 3.438888 6.638832 2.180321 6.722899 3.937740 7.759383 1.093640 8.265736 2.184604 7.822730 3.460934 6.587154 5.033132 8.383215 0.000000 4.974243 5.888656 4.826155 6.099469 6.618961 6.101771 4.570205 2.430228 11.337830 3.976751 10.793185 5.397376 5.851888 2.700340 10.436083 3.430549 6.427179 3.916292 6.701750 2.190009 7.591986 3.447307 8.070451 2.169938 9.007392 1.092910 8.825907 2.560066 7.647828 4.348077 8.505737 0.000000 4.974587 4.827558 5.889440 6.619570 6.099665 4.570521 6.101299 11.337837 2.430217 10.793175 3.976742 5.852213 5.397322 10.436091 2.700329 6.427088 3.430523 6.701630 3.916201 7.591911 2.190004 8.070437 3.447320 9.007386 2.169935 8.825889 1.092909 7.647766 2.560115 8.505745 4.348107 9.759606 0.000000 0.3699973 0.0923677 0.0875847 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= 266 266 267 268 268 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 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 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 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 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 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 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 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 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= 15931 NPrTT= 84020 LenC2= 12740 LenP2D= 39603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.80D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 268 268 268 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1826.50127153575 -1826.62785443213 -0.126582896377 -1824.68544167915 1.942412752979 -1825.39413171589 -0.708690036740 -1825.70356928195 -0.309437566058 -1827.36872255708 -1.665153275132 -1826.37613116140 0.992591395676 -1827.21039693963 -0.834265778229 -1827.56696958174 -0.356572642111 -1827.67964935578 -0.112679774038 -1827.68914573818 -0.009496382403 -1827.72599543083 -0.036849692649 -1827.73001387063 -0.004018439797 -1827.73028199834 -0.000268127709 -1827.73050887271 -0.000226874366 -1827.73054469949 -0.000035826786 -1827.73055103423 -0.000006334740 -1827.73037433633 0.000176697904 -1827.73036569026 0.000008646068 -1827.73037573267 -0.000010042415 -1827.73037551077 0.000000221906 -1827.73037647835 -0.000000967579 -1827.73037658417 -0.000000105820 -1827.73037660517 -0.000000021002 -1827.73037660851 -0.000000003341 -1827.73037660858 -0.000000000065 -1827.73037660873 -0.000000000155 -1827.73037660873 0.000000000000 -1827.73037660866 0.000000000073 -1827.73037661 29 1.824715052994e+03 -9.910819000802e+03 3.449941568485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825446. IVT= 274396 IEndB= 274396 NGot= 939524096 MDV= 49019591 LenX= 49019591 LenY= 48935050 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41461556e-02 -5.36182208e-05 2.27919073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.005776438 -0.000623331 -0.070722257 -0.004557432 0.125236106 0.138795669 0.005581771 -0.124456025 0.138203945 -0.028121303 0.039708171 -0.029033397 0.027988558 -0.039530791 -0.028848456 0.031783576 0.018522769 -0.018693266 -0.032434007 -0.018781573 -0.018742747 -0.018736946 -0.045030030 0.005509280 0.018778976 0.044966415 0.005439502 -0.005335933 0.044110223 -0.022775423 0.005351717 -0.043918600 -0.022697388 -0.001173340 0.013979220 -0.014275449 0.000908322 -0.013265678 -0.013922500 -0.010707588 0.000790687 -0.008328018 0.010565103 -0.000932623 -0.008377940 -0.028477186 -0.009190479 -0.032168163 0.011328452 0.008958250 -0.021887364 -0.017527410 -0.021926709 -0.005866993 0.021765570 0.017541894 -0.010858297 -0.015888376 -0.002496743 0.010103986 0.021178255 0.006366577 0.007802373 -0.007309098 0.011934872 -0.009499996 0.008270343 -0.012743326 -0.010447120 0.030204777 -0.000569400 0.019479631 -0.030164475 0.000314384 0.019456151 -0.005642534 -0.010592885 0.004826204 0.006648301 0.011667463 0.004737540 0.010025523 -0.000105095 0.002300486 -0.010382357 0.000049465 0.002569346 -0.000146401 0.004275859 -0.001762594 0.000317373 -0.004238484 -0.001845633 -0.005015810 -0.001296718 -0.004163640 0.005147142 0.001276131 -0.004307473 0.138795669 0.032500392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1827.91007134887 -1827.91012983726 -0.000058488390 -1827.91012569408 0.000004143180 -1827.91013013672 -0.000004442640 -1827.91013025881 -0.000000122089 -1827.91013059859 -0.000000339787 -1827.91013063279 -0.000000034195 -1827.91013063636 -0.000000003574 -1827.91013063658 -0.000000000211 -1827.91013063673 -0.000000000150 -1827.91013063676 -0.000000000035 -1827.91013064 11 1.821035247481e+03 -9.612591343486e+03 3.303742877927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825446. IVT= 274396 IEndB= 274396 NGot= 939524096 MDV= 49019591 LenX= 49019591 LenY= 48935050 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.343586 -18.853491 -18.853482 -18.852776 -18.852775 -18.840640 -18.840630 -18.840525 -18.840514 -18.805321 -18.805267 -14.263391 -14.263369 -14.251598 -14.251587 -10.043239 -10.043231 -10.030962 -10.030943 -10.029704 -10.029703 -10.000061 -10.000043 -9.994816 -9.994801 -9.989512 -9.989475 -7.934310 -5.953887 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22736 0.97822 1.00468 1.13320 0.63647 1.79659 1.79676 1.79695 0.21018 0.20779 0.20954 0.68365 0.71039 0.69374 0.57843 0.26260 0.47054 1.13287 0.85886 0.98231 1.01501 1.23440 0.90885 1.11515 0.49259 0.32611 0.43326 1.13287 0.85886 0.98228 1.01501 1.23435 0.90799 1.11615 0.49260 0.32562 0.43372 1.13279 0.85876 0.99650 0.93167 1.27405 0.99711 1.00728 0.38140 0.25383 0.32155 1.13279 0.85876 0.99650 0.93167 1.27436 0.99716 1.00691 0.38161 0.25385 0.32135 1.13276 0.85878 0.98941 0.94604 0.89128 1.30330 1.09270 0.16224 0.43012 0.37668 1.13276 0.85878 0.98942 0.94603 0.89151 1.30320 1.09259 0.16235 0.43010 0.37648 1.13278 0.85878 0.99483 0.93049 1.18941 0.97191 1.11854 0.35417 0.25479 0.37205 1.13278 0.85878 0.99483 0.93049 1.18892 0.97192 1.11902 0.35399 0.25480 0.37223 1.13278 0.85878 0.99495 0.93065 1.29653 1.00538 0.97805 0.41242 0.27204 0.29560 1.13278 0.85878 0.99495 0.93066 1.29650 1.00537 0.97810 0.41248 0.27203 0.29555 1.15965 0.83047 0.89405 0.64798 0.96243 0.98126 0.97032 0.10154 0.15869 0.27159 1.15965 0.83047 0.89404 0.64800 0.96246 0.98125 0.97033 0.10171 0.15863 0.27138 1.15966 0.83047 0.89525 0.64144 0.99520 0.95059 0.96507 0.19100 0.11341 0.23081 1.15966 0.83047 0.89525 0.64145 0.99516 0.95059 0.96511 0.19107 0.11340 0.23074 1.17450 0.81373 0.75036 0.60877 0.80459 0.90374 0.82574 0.07653 0.11289 0.06646 1.17450 0.81373 0.75036 0.60887 0.80468 0.90381 0.82573 0.07673 0.11312 0.06606 1.17435 0.81381 0.76111 0.40902 0.88733 0.82312 0.87305 -0.19872 -0.02062 0.01959 1.17435 0.81381 0.76113 0.40883 0.88721 0.82307 0.87322 -0.19822 -0.02081 0.01892 1.17438 0.81400 0.75933 0.56203 0.89349 0.89401 0.82861 -0.06942 0.10673 0.20201 1.17438 0.81400 0.75932 0.56210 0.89328 0.89400 0.82881 -0.06897 0.10678 0.20182 1.17436 0.81392 0.75691 0.61511 0.88458 0.91014 0.82583 0.15612 0.15886 0.18524 1.17436 0.81392 0.75691 0.61508 0.88437 0.91017 0.82600 0.15606 0.15891 0.18521 1.17441 0.81393 0.77093 0.37448 0.78935 0.92646 0.85375 -0.04821 -0.16535 0.06750 1.17441 0.81393 0.77093 0.37448 0.78942 0.92646 0.85366 -0.04798 -0.16537 0.06730 1.17441 0.81398 0.76002 0.58962 0.91715 0.90139 0.78457 0.14481 0.14447 0.15281 1.17441 0.81398 0.76003 0.58956 0.91699 0.90141 0.78471 0.14485 0.14445 0.15272 0.49776 0.17372 0.49778 0.17385 0.49406 0.16420 0.49406 0.16419 0.50215 0.18947 0.50215 0.18947 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 O O O O O O O O O O N N N N C C C C C C C C C C C C H H H H H H 0.861874 -0.499397 -0.499454 -0.154942 -0.154963 -0.183315 -0.183216 -0.177760 -0.177760 -0.177206 -0.177196 0.022017 0.022083 0.027085 0.027090 -0.137327 -0.137592 0.457965 0.458492 -0.165159 -0.165516 -0.481076 -0.481002 0.442732 0.442749 -0.383223 -0.383111 0.328523 0.328366 0.341743 0.341748 0.308374 0.308375 0.00000 6.32654678e-04 9.63070570e-04 1.73294710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 0.0024 0.4405 0.4405 -195.3417 -173.4700 -172.3638 5.4557 0.0173 0.0040 -14.9499 6.9218 8.0280 5.4557 0.0173 0.0040 0.4873 0.0685 -64.7557 0.0719 -0.0009 116.6995 -0.1571 -0.0030 11.5283 4.7362 -14879.5996 -2149.9023 -1477.7420 -178.0644 5.5485 108.5719 0.2880 3.7077 0.0974 -2301.3570 -2263.1915 -599.8653 0.3190 1.1639 54.6477 0 -1827.9101306 8.5E-9 4.6E-5 -11.1148602,5.1462181,5.968642,4.0562078,0.0128929,0.002948 C01 [X(C12H6N4O10S1)] 0.0006327 0.0009631 0.1732947 @ -0.000007256 -0.000003420 0.000122625 0.000016756 -0.000002459 -0.000067715 -0.000003246 0.000006642 0.000034744 -0.000011359 -0.000067292 -0.000007699 0.000013972 0.000044741 0.000057090 -0.000063162 -0.000054117 0.000006246 0.000084537 -0.000009205 -0.000017399 0.000016562 0.000022800 -0.000006875 -0.000021662 -0.000018017 -0.000013320 0.000014128 -0.000026362 0.000017082 -0.000020201 0.000030869 0.000010334 0.000096178 0.000157115 0.000060207 -0.000085650 -0.000075807 -0.000128044 -0.000040711 -0.000002053 -0.000005565 0.000049863 -0.000007713 0.000011519 -0.000111448 0.000005294 -0.000106385 0.000140194 0.000035393 -0.000067945 -0.000001066 -0.000086170 0.000063227 -0.000016736 0.000048698 0.000065058 0.000031769 -0.000004127 0.000058686 -0.000079942 0.000016617 0.000042501 0.000011278 -0.000001411 -0.000037957 -0.000008435 -0.000025248 -0.000004543 -0.000011042 -0.000012043 0.000007035 -0.000005188 0.000020302 -0.000002784 -0.000002133 0.000031192 -0.000025143 0.000001527 -0.000024372 -0.000024752 -0.000002188 0.000009062 -0.000016815 0.000012312 -0.000005599 -0.000014282 0.000000637 0.000009172 -0.000001744 -0.000002866 -0.000008764 -0.000006194 -0.000006493 -0.000008671 -0.000003714 0.000011071 0.000004955 0.000002519 392.21419999999983 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097432 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H6N4O10S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.21419999999983 0 1 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000097432-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 000097432 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000157 0.000046 0.013657 0.003448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.007517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2659.9031084085 290 684 290 101 101 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 0 392.21419999999983 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628198 0.000000 1.628174 2.806946 0.000000 4.609432 4.444069 6.117058 0.000000 4.607886 6.116070 4.439402 7.266999 0.000000 2.893695 2.985268 4.480686 2.281959 5.495786 0.000000 2.891444 4.479110 2.979965 5.495844 2.282023 3.980721 0.000000 6.839797 7.518732 7.048742 6.328975 8.409749 7.126728 6.388310 0.000000 6.839816 7.049844 7.518467 8.410096 6.329447 6.388155 7.126605 12.933892 0.000000 6.917266 7.341697 7.622702 4.864111 8.758204 6.273731 6.714255 2.284111 12.423375 0.000000 6.916907 7.623361 7.340108 8.758369 4.864769 6.713916 6.273947 12.423422 2.284108 12.121796 0.000000 3.372952 3.442326 4.876899 1.281627 6.130269 1.293296 4.307654 6.092343 7.665817 5.057142 7.892336 0.000000 3.371224 4.875870 3.437512 6.130774 1.281626 4.308031 1.293295 7.665913 6.092554 7.892710 5.057573 4.946153 0.000000 6.189893 6.766883 6.679297 5.090851 8.004929 6.071151 5.912262 1.287452 12.069254 1.287375 11.680730 4.961222 7.156877 0.000000 6.189719 6.680158 6.765983 8.005165 5.091368 5.912031 6.071134 12.069258 1.287453 11.680679 1.287375 7.156638 4.961500 11.265126 0.000000 1.943944 2.866310 2.835102 3.662219 4.996515 2.827274 2.768900 4.995336 8.185954 4.997796 8.035160 2.532427 3.802548 4.270039 7.442880 0.000000 1.943680 2.835418 2.865537 4.997323 3.662061 2.769985 2.826596 8.186162 4.995323 8.035451 4.997811 3.803186 2.532083 7.443139 4.270037 3.299670 0.000000 2.997735 3.452650 4.185684 2.379494 5.798067 2.363946 3.666509 4.788556 8.483692 4.166624 8.450532 1.482992 4.625664 3.773991 7.822329 1.409741 3.983117 0.000000 2.996982 4.185646 3.450169 5.798701 2.379538 3.667051 2.363810 8.483985 4.788504 8.450918 4.166631 4.625903 1.482995 7.822684 3.773959 3.982986 1.409685 4.690829 0.000000 2.793662 3.839511 2.906010 4.823967 5.194732 4.218555 2.958267 4.181262 9.248819 4.806118 8.887974 3.817738 4.176651 3.790965 8.412880 1.402128 4.285189 2.448623 4.735877 0.000000 2.793951 2.907098 3.840070 5.195719 4.823958 2.959412 4.217930 9.248996 4.181275 8.888235 4.806163 4.177475 3.817519 8.413101 3.790997 4.285246 1.402131 4.736051 2.448574 5.414317 0.000000 4.283925 4.717287 5.253341 2.769314 6.676339 3.609125 4.524101 3.639196 9.790785 2.758837 9.649434 2.472652 5.616941 2.489800 9.096298 2.443998 5.340405 1.408678 5.912247 2.844045 6.137111 0.000000 4.283397 5.253677 4.715288 6.676657 2.769659 4.524131 3.609129 9.790876 3.639217 9.649531 2.758860 5.616786 2.472886 9.096414 2.489821 5.340141 2.444014 5.911968 1.408664 6.136854 2.844107 7.129917 0.000000 4.700228 5.338830 5.260761 4.171549 6.801835 4.756432 4.612156 2.378134 10.678411 2.380460 10.352534 3.755891 5.850412 1.493028 9.887627 2.777011 5.974397 2.411021 6.419058 2.426171 6.950488 1.405459 7.723092 0.000000 4.700041 5.261537 5.337945 6.802214 4.171894 4.612185 4.756263 10.678457 2.378137 10.352562 2.380464 5.850360 3.756033 9.887682 1.493030 5.974181 2.777008 6.418796 2.410965 6.950294 2.426212 7.723056 1.405475 8.480763 0.000000 4.137001 5.008353 4.289604 5.037147 6.143270 5.027260 3.953292 2.772668 10.460812 3.651514 10.030268 4.305397 5.238697 2.503231 9.606507 2.428215 5.564526 2.823776 5.939522 1.409334 6.674263 2.469111 7.310678 1.410425 8.167190 0.000000 4.137150 4.290731 5.008546 6.143935 5.037312 3.953728 5.026818 10.460882 2.772672 10.030357 3.651525 5.239043 4.305337 9.606595 2.503238 5.564429 2.428189 5.939437 2.823687 6.674163 1.409342 7.310739 2.469131 8.167244 1.410435 7.919258 0.000000 2.799980 3.984085 2.283415 5.779449 4.936868 4.865896 2.907987 4.869452 9.232303 5.793938 8.795061 4.685784 4.019449 4.693574 8.362577 2.155069 4.296113 3.429493 4.651567 1.095936 5.477190 3.939462 6.044902 3.435441 6.912918 2.194380 6.703456 0.000000 2.800669 2.285011 3.985719 4.938122 5.779344 2.909577 4.865110 9.232472 4.869497 8.795349 5.793997 4.020699 4.685459 8.362799 4.693627 4.296289 2.155062 4.651920 3.429433 5.477269 1.095934 6.045231 3.939521 6.913136 3.435497 6.703582 2.194425 5.600242 0.000000 5.169998 5.429111 6.267414 2.447146 7.458211 3.938387 5.410106 3.987960 10.205471 2.439447 10.141249 2.679088 6.424223 2.711387 9.573879 3.438879 6.061608 2.180304 6.639157 3.937680 6.723229 1.093641 7.759384 2.184570 8.265699 3.460901 7.822825 5.033075 6.587590 0.000000 5.169301 6.267584 5.426462 7.458456 2.447689 5.409992 3.938662 10.205574 3.988018 10.141377 2.439519 6.423923 2.679513 9.574020 2.711448 6.061290 3.438888 6.638831 2.180320 6.722898 3.937741 7.759382 1.093639 8.265736 2.184604 7.822729 3.460934 6.587154 5.033132 8.383214 0.000000 4.974244 5.888656 4.826155 6.099470 6.618961 6.101771 4.570206 2.430228 11.337830 3.976751 10.793185 5.397377 5.851888 2.700340 10.436083 3.430549 6.427179 3.916293 6.701750 2.190010 7.591987 3.447307 8.070451 2.169938 9.007393 1.092911 8.825907 2.560066 7.647828 4.348077 8.505737 0.000000 4.974587 4.827559 5.889441 6.619570 6.099665 4.570522 6.101299 11.337838 2.430217 10.793175 3.976741 5.852213 5.397322 10.436091 2.700329 6.427089 3.430523 6.701630 3.916202 7.591911 2.190005 8.070438 3.447320 9.007386 2.169935 8.825889 1.092909 7.647766 2.560116 8.505745 4.348107 9.759607 0.000000 C12H6N4O10S 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 0 392.21419999999983 AuxInfo=1/0/N:26,27,20,21,22,23,24,25,18,19,16,17,14,15,12,13,8,10,9,11,4,6,5,7,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:33SO1O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;;;;;;;;s4s6;s5s7;s8s10;s9s11;s1;s1;s12s16;s13s17;s16;s17;s18;s19;s14s22;s15s23;s20s24;s21s25;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3699973 0.0923677 0.0875847 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= 15931 NPrTT= 84020 LenC2= 12740 LenP2D= 39603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.80D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 268 268 268 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1826.60292544702 -1826.58726955275 0.015655894272 -1820.37291753828 6.214352014465 -1826.67815450443 -6.305236966144 -1826.72312066172 -0.044966157297 -1827.68365626919 -0.960535607464 -1827.60565787422 0.077998394971 -1827.72109017646 -0.115432302242 -1827.89525792595 -0.174167749487 -1827.89704866663 -0.001790740682 -1827.90932757507 -0.012278908446 -1827.90992836232 -0.000600787246 -1827.91028419884 -0.000355836519 -1827.91027197199 0.000012226850 -1827.91031295031 -0.000040978319 -1827.91032053414 -0.000007583834 -1827.91012957923 0.000190954908 -1827.91011501994 0.000014559299 -1827.91013088850 -0.000015868569 -1827.91013045231 0.000000436197 -1827.91013119532 -0.000000743008 -1827.91013136111 -0.000000165792 -1827.91013139054 -0.000000029438 -1827.91013139146 -0.000000000911 -1827.91013139230 -0.000000000840 -1827.91013139243 -0.000000000136 -1827.91013139239 0.000000000045 -1827.91013139 27 1.821035247186e+03 -9.612591385055e+03 3.303742898069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825914. IVT= 274864 IEndB= 274864 NGot= 939524096 MDV= 49019123 LenX= 49019123 LenY= 48934582 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= 42195 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902561333. 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= 42195 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= 1.91D-14 1.00D-09 XBig12= 1.02D+03 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.36D+03 8.21D+00. 99 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.24D+00 1.95D-01. 99 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 7.60D-03 1.05D-02. 98 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.63D-06 1.78D-04. 47 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 7.12D-10 1.75D-06. 4 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.02D-13 2.14D-08. 3 vectors produced by pass 7 Test12= 1.91D-14 1.00D-09 XBig12= 4.84D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.69D-14 Solved reduced A of dimension 548 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.857 21.261 220.358 -0.003 0.057 154.030 709.270 41.475 683.510 -0.051 0.326 377.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.700S 2017-06-27T16:42:09.000+02:00 -88.34359 -18.85349 -18.85348 -18.85278 -18.85278 -18.84064 -18.84063 -18.84052 -18.84051 -18.80532 -18.80527 -14.26339 -14.26337 -14.25160 -14.25159 -10.04324 -10.04323 -10.03096 -10.03094 -10.02970 -10.02970 -10.00006 -10.00004 -9.99482 -9.99480 -9.98951 -9.98947 -7.93431 -5.95389 -5.95221 -5.95209 -1.16430 -1.16417 -1.15140 -1.15139 -1.01678 -1.00989 -1.00783 -0.99716 -0.99715 -0.92010 -0.88799 -0.88684 -0.81519 -0.81451 -0.79038 -0.78768 -0.72676 -0.70886 -0.70860 -0.70021 -0.65548 -0.62542 -0.62321 -0.58591 -0.57519 -0.55854 -0.54530 -0.52872 -0.52449 -0.52321 -0.51927 -0.51702 -0.51520 -0.51210 -0.50892 -0.50863 -0.48805 -0.48784 -0.48509 -0.47038 -0.46773 -0.46608 -0.46462 -0.43932 -0.43720 -0.42856 -0.41208 -0.40664 -0.40089 -0.40063 -0.32995 -0.32481 -0.32134 -0.32079 -0.31664 -0.31619 -0.30974 -0.30797 -0.30578 -0.30518 -0.29518 -0.29477 -0.29237 -0.29202 -0.28849 -0.28450 -0.28092 -0.27753 -0.27727 -0.27110 -0.19221 -0.18923 -0.17939 -0.17903 -0.13945 -0.11309 -0.11025 -0.10442 -0.10386 -0.05998 -0.05605 -0.02631 0.00339 0.00794 0.02891 0.03534 0.03698 0.04062 0.07756 0.08374 0.08737 0.09842 0.10389 0.10491 0.10995 0.11567 0.11823 0.11947 0.14745 0.15272 0.15961 0.16123 0.17066 0.17495 0.18506 0.19793 0.20523 0.21199 0.22592 0.23610 0.23780 0.24296 0.25652 0.25997 0.26144 0.26857 0.26955 0.27217 0.27413 0.28090 0.28448 0.30200 0.31270 0.31277 0.31890 0.32296 0.32783 0.33269 0.33304 0.33640 0.33921 0.35576 0.36042 0.36983 0.38765 0.38956 0.40408 0.41217 0.42318 0.43051 0.43522 0.44099 0.45016 0.45314 0.45471 0.47705 0.49381 0.50152 0.50168 0.51194 0.51230 0.52383 0.52957 0.52990 0.53144 0.54031 0.54874 0.55455 0.55826 0.57614 0.58409 0.58773 0.60309 0.60508 0.61090 0.62778 0.63199 0.63258 0.64610 0.64857 0.66488 0.67284 0.67834 0.68159 0.69811 0.69950 0.70055 0.72041 0.72101 0.72629 0.77014 0.77651 0.78223 0.78491 0.79811 0.80084 0.81624 0.82451 0.82882 0.84868 0.85130 0.86103 0.88556 0.89895 0.91475 0.93042 0.93267 0.95779 0.98753 0.98887 1.01066 1.01288 1.02735 1.03373 1.04398 1.07607 1.12954 1.15770 1.18083 1.20045 1.25788 1.26045 1.29067 1.30805 1.35032 1.35770 1.36492 1.37875 1.47104 1.51036 1.51494 1.53126 1.54632 1.56971 1.71469 1.71606 1.73645 1.75138 5.06941 5.10384 5.17726 7.39698 22.18860 22.21398 22.47626 22.48109 22.51097 22.51254 22.59148 22.59516 22.62294 22.64147 22.70263 22.70630 31.28156 31.28451 31.31328 31.31575 41.38884 41.40296 41.40841 41.41127 41.42035 41.42187 41.51073 41.51079 41.52382 41.53101 191.64608 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 O O O O O O O O O O N N N N C C C C C C C C C C C C H H H H H H 0.861878 -0.499398 -0.499455 -0.154942 -0.154964 -0.183315 -0.183215 -0.177761 -0.177761 -0.177205 -0.177196 0.022016 0.022082 0.027085 0.027090 -0.137330 -0.137588 0.457963 0.458493 -0.165157 -0.165518 -0.481076 -0.481005 0.442735 0.442748 -0.383224 -0.383110 0.328523 0.328367 0.341743 0.341748 0.308374 0.308374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O O O O O O N N N N C C C C C C C C C C C C 0.861878 -0.499398 -0.499455 -0.154942 -0.154964 -0.183315 -0.183215 -0.177761 -0.177761 -0.177205 -0.177196 0.022016 0.022082 0.027085 0.027090 -0.137330 -0.137588 0.457963 0.458493 0.163366 0.162849 -0.139333 -0.139257 0.442735 0.442748 -0.074850 -0.074736 0.00000 5.07518747e-04 8.38568268e-04 1.73293371e-01 3.71856554e+02 2.12613683e+01 2.20357660e+02 -2.83864572e-03 5.70188755e-02 1.54029677e+02 -7.0064 -6.6963 -0.0018 0.0005 0.0014 4.3095 21.4674 25.9171 31.7215 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 21.4357 25.9072 31.6762 49.4399 53.3489 54.1146 80.4906 91.9893 107.7954 131.3599 137.2511 152.6370 153.1502 155.9185 157.1352 171.7376 203.0534 231.5782 241.7580 284.7901 295.0739 303.2476 325.2159 337.3445 347.6349 389.1523 391.4866 429.3538 432.0948 442.1274 485.4535 489.2624 505.6844 510.8267 525.2297 575.4399 575.7603 638.2913 639.7300 646.2578 650.8468 684.3933 688.3354 718.2552 719.0798 737.8555 738.3672 757.3788 758.1819 796.8872 858.0761 860.5916 879.2687 880.7908 927.9077 963.4188 963.4424 988.9909 992.7047 1011.9450 1012.0777 1067.2933 1068.1369 1118.7060 1118.7654 1140.0163 1140.6236 1203.7022 1204.4877 1214.3331 1220.7236 1234.0450 1235.4373 1363.4181 1364.5225 1381.9986 1383.2611 1405.2713 1405.7075 1417.9444 1419.0007 1438.4387 1440.7109 1582.1127 1584.2406 1599.2577 1599.2908 3145.2526 3145.6991 3182.5090 3182.5876 3189.7330 3189.7655 11.5790 12.1084 14.0498 14.8606 15.7863 15.8165 14.4550 7.7794 8.5473 12.0950 13.8668 10.0247 6.0303 6.9543 12.0453 13.4092 12.6178 13.9072 12.4123 8.3531 9.0054 9.6585 12.3205 13.7619 13.4228 10.4605 8.3399 7.1080 3.7339 5.0997 8.8701 8.0523 7.0164 5.5987 8.5213 6.3513 6.0151 7.7118 7.8226 7.8827 7.9734 11.8899 11.6123 4.8799 5.0547 5.3189 5.4046 13.0085 12.8161 16.1801 8.1423 8.1879 1.3721 1.3757 16.2425 1.5052 1.5030 7.5821 7.5482 1.3706 1.3726 1.5609 1.5528 6.0322 4.5809 1.4292 1.5228 9.4776 9.1714 9.9882 11.0191 1.4237 1.4425 4.9560 4.9444 12.0255 11.4905 7.4318 7.6310 9.6581 9.8677 2.6519 2.7093 7.0970 7.0739 9.0026 9.0045 1.0912 1.0914 1.0924 1.0924 1.0949 1.0949 0.0031 0.0048 0.0083 0.0214 0.0265 0.0273 0.0552 0.0388 0.0585 0.1230 0.1539 0.1376 0.0833 0.0996 0.1752 0.2330 0.3065 0.4394 0.4274 0.3992 0.4620 0.5233 0.7678 0.9227 0.9557 0.9333 0.7531 0.7720 0.4107 0.5873 1.2316 1.1357 1.0571 0.8608 1.3850 1.2391 1.1748 1.8512 1.8862 1.9397 1.9900 3.2812 3.2417 1.4833 1.5399 1.7061 1.7360 4.3965 4.3406 6.0538 3.5322 3.5729 0.6250 0.6288 8.2397 0.8232 0.8220 4.3694 4.3826 0.8269 0.8283 1.0476 1.0438 4.4479 3.3782 1.0944 1.1673 8.0907 7.8396 8.6779 9.6746 1.2774 1.2972 5.4280 5.4240 13.5322 12.9539 8.6470 8.8843 11.4408 11.7066 3.2328 3.3133 10.4664 10.4605 13.5660 13.5695 6.3603 6.3632 6.5188 6.5192 6.5636 6.5637 0.5112 0.8263 0.0804 1.2716 0.1980 0.1393 0.3674 9.4128 4.3056 0.2046 5.1031 8.9090 0.4682 1.4385 5.8474 0.8272 14.9746 0.1722 1.4679 3.1988 0.0513 1.1489 3.0482 5.0115 0.0825 84.4308 18.3076 0.2265 1.5511 8.8132 8.6917 7.5015 3.3352 10.1668 80.6960 3.9241 1.1648 0.0905 10.5072 4.0364 21.7300 0.0007 93.4406 7.3476 11.4694 0.7796 3.6221 36.6386 24.1061 54.2439 23.2519 1.6191 30.6408 26.6200 72.3447 20.6675 33.1711 3.3369 0.1270 0.2551 0.0229 127.8368 1.7993 12.4484 2.7400 5.5540 3.0228 0.3890 667.2616 62.2214 105.9304 50.9349 4.5335 121.3731 17.8732 166.0601 0.5482 35.0431 188.5592 95.1558 36.6134 54.3665 0.6465 75.9031 0.2388 24.3142 9.4955 20.6644 11.8043 36.6325 18.1738 11.4827 1.2883 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 0.20 0.34 0.08 -0.20 0.34 -0.03 0.11 0.08 0.03 -0.11 0.08 0.08 -0.06 -0.23 -0.08 0.06 -0.23 0.03 0.05 -0.04 -0.03 -0.05 -0.04 -0.04 0.13 0.17 0.04 -0.13 0.17 0.05 0.00 -0.12 -0.05 0.00 -0.12 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.07 0.06 0.01 -0.07 0.06 0.04 -0.04 -0.11 -0.04 0.04 -0.11 0.00 0.07 0.04 0.00 -0.07 0.04 0.03 0.01 -0.07 -0.03 -0.01 -0.07 0.05 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