Gaussian 09 GINC-KIMIK2030 CBGUSER 000258332 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,6,7,8,10,14,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s10;s1s4s11;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23836.inp" -scrdir="/scratch/" chk=000258332.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258332 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 16 14 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 14 5 6 9 7 8 10 14 35 36 7 18 19 8 20 21 22 23 24 25 11 26 27 12 13 14 28 29 15 30 16 31 17 32 17 33 34 1.2193 1.4996 1.4997 1.4977 1.4962 1.4963 1.4241 1.398 1.0086 1.0015 1.5419 1.1105 1.1128 1.5421 1.1124 1.1116 1.1139 1.1131 1.1132 1.114 1.5397 1.1118 1.114 1.4151 1.4151 1.5111 1.1121 1.1084 1.3933 1.0878 1.3932 1.088 1.3982 1.0899 1.3983 1.09 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 7 7 8 14 14 35 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 26 3 3 12 9 9 9 14 14 28 10 10 15 10 10 16 1 1 4 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 35 36 36 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 28 29 28 29 29 15 30 30 16 31 31 4 11 11 17 32 32 17 33 33 16 34 34 109.4125 111.3264 111.1385 110.4492 117.5182 117.5217 119.5988 123.8123 116.4899 109.3568 108.4755 112.8338 109.1521 109.6484 107.2933 109.3184 112.893 108.3765 109.7151 108.9838 107.4651 109.3457 109.4351 111.4407 109.0931 109.9876 107.4928 109.4757 111.4407 109.435 109.9322 109.0311 107.4754 108.0525 113.9059 110.2307 110.0235 108.8894 105.6492 120.541 120.5232 118.6762 110.3591 109.0782 110.3475 110.9974 110.6578 105.2819 120.196 120.3289 119.4675 120.1995 120.3243 119.4688 119.1544 125.2166 115.6272 120.8641 119.4161 119.7198 120.862 119.4118 119.7261 119.2003 120.4004 120.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 35 35 36 36 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 3 3 13 13 3 3 12 12 9 9 28 28 29 29 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 26 27 11 26 27 5 22 23 5 22 23 6 24 25 6 24 25 12 13 12 13 1 11 1 11 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 14 28 29 14 28 29 14 28 29 15 30 15 30 16 31 16 31 1 4 1 4 1 4 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -60.746 -179.6936 61.5719 176.0206 57.073 -61.6614 60.5994 -61.8167 179.2644 -176.056 61.5278 -57.3911 -87.1146 35.4603 154.0032 150.6438 -86.7813 31.7616 -59.1253 -178.565 62.6834 162.2556 42.8159 -75.9357 59.0814 -62.746 178.5239 -162.3011 75.8715 -42.8586 -25.0676 160.8634 -160.7655 25.1655 1.4009 -179.0526 177.6525 -2.8009 59.6466 179.2972 -63.0332 178.1738 -62.1756 55.494 -64.5593 55.0912 172.7609 -59.4523 63.277 -179.1431 64.8467 -172.424 -54.8441 -177.7387 -55.0095 62.5704 -173.4167 -51.2248 63.9708 61.6642 -176.1439 -60.9483 -53.6855 68.5064 -176.298 -173.7927 5.2 0.3843 179.3769 173.7946 -5.2073 -0.3834 -179.3853 -1.9569 178.5278 -123.012 57.4727 120.4736 -59.0417 -0.3678 179.7171 -179.3691 0.7158 0.366 -179.7199 179.3764 -0.7095 0.3386 -179.7978 -179.7465 0.1171 -0.3377 179.7987 179.7484 -0.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8501 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00158 0.00292 0.00432 0.00497 0.00649 0.00734 0.00951 0.01536 0.01759 0.01875 0.01959 0.02006 0.02042 0.02086 0.02107 0.02126 0.02136 0.02148 0.02154 0.02573 0.03467 0.04037 0.04334 0.04351 0.04407 0.04634 0.05316 0.05409 0.05513 0.05548 0.06022 0.06173 0.07701 0.08445 0.08771 0.08982 0.09002 0.09048 0.09162 0.09352 0.09853 0.12521 0.12626 0.12866 0.14550 0.15612 0.15782 0.15973 0.15999 0.16004 0.16032 0.16077 0.16475 0.17551 0.21145 0.21750 0.21977 0.22064 0.22294 0.22579 0.24144 0.24610 0.25682 0.27050 0.28174 0.28719 0.29933 0.30460 0.30563 0.31640 0.32039 0.32172 0.32262 0.32301 0.32316 0.32365 0.32390 0.32440 0.32494 0.32573 0.32652 0.32932 0.33177 0.33477 0.34820 0.34857 0.34958 0.35387 0.35579 0.40163 0.40700 0.43944 0.44976 0.45618 0.45861 0.46101 0.46750 0.47529 0.49723 0.64135 0.85966 RFO step: Lambda=-4.18909444D-09. 1 2 3 0.00140971 0.00000109 0.00000000 0.00000075 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39315 2.80044 2.80444 2.80180 2.78701 2.80132 2.68098 2.62106 1.92773 1.92418 2.91077 2.08805 2.11846 2.90330 2.11645 2.08899 2.08572 2.10760 2.10527 2.07963 2.91316 2.11622 2.08724 2.70091 2.70212 2.90255 2.09402 2.09073 2.66722 2.06686 2.66073 2.06832 2.66854 2.07226 2.67489 2.07202 2.06900 1.90592 1.97831 1.95292 1.96559 2.08462 2.09184 2.06780 2.13320 2.08205 1.94287 1.90979 1.93804 1.88931 1.89854 1.88370 1.92502 1.94671 1.89649 1.90349 1.90371 1.88762 1.93824 1.90439 1.94327 1.88303 1.90381 1.88948 1.94154 1.92104 1.92068 1.89549 1.90155 1.88232 1.96023 1.95501 1.89472 1.91400 1.87061 1.86471 2.12444 2.10916 2.04910 1.94212 1.87810 1.95521 1.88689 1.92489 1.87342 2.11127 2.10354 2.06811 2.11296 2.09916 2.07062 2.12159 2.14830 2.01305 2.11318 2.07642 2.09348 2.11265 2.07701 2.09346 2.06713 2.10868 2.10737 -1.03224 -3.11978 1.08584 3.06091 0.97337 -1.10420 1.04113 -1.07688 3.12706 -3.03741 1.12777 -0.95147 -1.24209 0.92100 2.97585 2.87646 -1.24364 0.81121 -0.90785 -2.98131 1.21737 2.78016 0.70670 -1.37780 0.92855 -1.17326 3.03772 -2.76197 1.41940 -0.65280 0.04808 -3.05925 -2.50749 0.66837 0.02855 -3.08990 -3.13119 0.03354 0.96475 3.05101 -1.18335 3.06441 -1.13251 0.91631 -1.17622 0.91005 2.95887 -0.99217 1.12464 -3.11255 1.15134 -3.01503 -0.96903 -3.07373 -0.95692 1.08908 -2.86218 -0.79806 1.25713 1.23527 -2.98379 -0.92860 -0.78275 1.28137 -2.94663 -3.09512 0.07181 0.01334 -3.10291 3.10388 -0.00537 -0.00488 -3.11414 0.55370 -2.61143 -1.50512 1.61293 2.73467 -0.43046 -0.01271 -3.13892 3.10404 -0.02217 -0.00445 -3.13358 3.10532 -0.02381 0.00309 -3.13595 3.12915 -0.00989 0.00542 -3.13872 3.13444 -0.00971 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00002 -0.00020 -0.00003 0.00009 0.00015 -0.00004 0.00004 -0.00015 -0.00005 0.00005 -0.00007 0.00025 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00014 0.00010 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00010 -0.00003 -0.00010 0.00012 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00025 0.00021 0.00020 0.00008 0.00004 0.00004 -0.00026 -0.00023 -0.00026 -0.00009 -0.00006 -0.00009 -0.00006 -0.00006 -0.00006 -0.00032 -0.00032 -0.00031 -0.00080 -0.00084 -0.00092 -0.00047 -0.00051 -0.00059 0.00088 0.00110 0.00113 0.00056 0.00078 0.00081 0.00188 0.00197 0.00230 0.00239 0.00002 -0.00001 -0.00005 -0.00008 0.00021 0.00015 0.00025 0.00021 0.00015 0.00025 0.00021 0.00015 0.00025 -0.00027 -0.00047 -0.00040 -0.00028 -0.00048 -0.00040 -0.00021 -0.00041 -0.00034 -0.00008 -0.00006 -0.00005 -0.00011 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00009 -0.00002 -0.00018 -0.00011 0.00015 0.00038 0.00024 0.00047 0.00015 0.00018 0.00015 0.00018 0.00012 0.00015 0.00001 0.00005 -0.00006 -0.00002 -0.00012 0.00001 -0.00036 -0.00023 0.00011 0.00001 0.00007 -0.00002 -0.00005 0.00004 -0.00019 -0.00009 2.39315 2.80046 2.80447 2.80178 2.78696 2.80134 2.68100 2.62106 1.92773 1.92418 2.91080 2.08805 2.11845 2.90331 2.11643 2.08899 2.08574 2.10762 2.10528 2.07962 2.91319 2.11622 2.08724 2.70086 2.70209 2.90254 2.09402 2.09073 2.66724 2.06688 2.66072 2.06835 2.66853 2.07226 2.67492 2.07202 2.06900 1.90609 1.97834 1.95293 1.96537 2.08465 2.09183 2.06779 2.13321 2.08204 1.94286 1.90977 1.93807 1.88936 1.89849 1.88370 1.92491 1.94675 1.89646 1.90350 1.90377 1.88765 1.93804 1.90437 1.94336 1.88318 1.90378 1.88951 1.94139 1.92099 1.92072 1.89543 1.90181 1.88229 1.96024 1.95504 1.89472 1.91397 1.87060 1.86470 2.12448 2.10903 2.04920 1.94209 1.87810 1.95519 1.88691 1.92490 1.87343 2.11122 2.10349 2.06821 2.11293 2.09907 2.07074 2.12157 2.14831 2.01306 2.11316 2.07644 2.09348 2.11261 2.07705 2.09346 2.06718 2.10866 2.10735 -1.03199 -3.11957 1.08604 3.06099 0.97342 -1.10416 1.04087 -1.07711 3.12680 -3.03749 1.12771 -0.95156 -1.24215 0.92094 2.97579 2.87614 -1.24395 0.81090 -0.90865 -2.98215 1.21645 2.77969 0.70619 -1.37839 0.92943 -1.17216 3.03885 -2.76141 1.42018 -0.65199 0.04996 -3.05728 -2.50519 0.67076 0.02857 -3.08991 -3.13125 0.03347 0.96496 3.05117 -1.18310 3.06461 -1.13236 0.91656 -1.17601 0.91020 2.95913 -0.99244 1.12417 -3.11294 1.15106 -3.01551 -0.96944 -3.07394 -0.95733 1.08875 -2.86226 -0.79812 1.25708 1.23516 -2.98389 -0.92869 -0.78283 1.28130 -2.94668 -3.09521 0.07180 0.01315 -3.10302 3.10403 -0.00499 -0.00465 -3.11367 0.55386 -2.61125 -1.50497 1.61311 2.73479 -0.43032 -0.01270 -3.13887 3.10398 -0.02219 -0.00457 -3.13357 3.10496 -0.02403 0.00320 -3.13593 3.12922 -0.00991 0.00537 -3.13868 3.13425 -0.00980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.008110 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.159444e-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 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 14 5 6 9 7 8 10 14 35 36 7 18 19 8 20 21 22 23 24 25 11 26 27 12 13 14 28 29 15 30 16 31 17 32 17 33 34 1.2664 1.4819 1.484 1.4827 1.4748 1.4824 1.4187 1.387 1.0201 1.0182 1.5403 1.1049 1.121 1.5364 1.12 1.1054 1.1037 1.1153 1.1141 1.1005 1.5416 1.1199 1.1045 1.4293 1.4299 1.536 1.1081 1.1064 1.4114 1.0937 1.408 1.0945 1.4121 1.0966 1.4155 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 7 7 8 14 14 35 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 26 3 3 12 9 9 9 14 14 28 10 10 15 10 10 16 1 1 4 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 35 36 36 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 28 29 28 29 29 15 30 30 16 31 31 4 11 11 17 32 32 17 33 33 16 34 34 109.2011 113.349 111.8941 112.62 119.4397 119.8536 118.4763 122.2232 119.2925 111.3184 109.4228 111.0414 108.2496 108.7784 107.9279 110.2952 111.5382 108.6609 109.0621 109.0745 108.1528 111.053 109.1137 111.3412 107.8899 109.0804 108.259 111.2421 110.0677 110.0466 108.6038 108.951 107.8488 112.3127 112.0138 108.5597 109.664 107.1779 106.84 121.7216 120.8462 117.4046 111.275 107.6074 112.0251 108.1106 110.2883 107.339 120.967 120.5238 118.4937 121.0637 120.2732 118.6378 121.558 123.0885 115.3394 121.0763 118.97 119.9478 121.0459 119.0041 119.9461 118.4377 120.8185 120.7437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 35 35 36 36 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 3 3 13 13 3 3 12 12 9 9 28 28 29 29 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 26 27 11 26 27 5 22 23 5 22 23 6 24 25 6 24 25 12 13 12 13 1 11 1 11 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 14 28 29 14 28 29 14 28 29 15 30 15 30 16 31 16 31 1 4 1 4 1 4 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -59.143 -178.7501 62.214 175.3772 55.7701 -63.2658 59.6521 -61.7009 179.1675 -174.0305 64.6165 -54.5151 -71.1665 52.7694 170.5036 164.8089 -71.2552 46.479 -52.0161 -170.8166 69.7503 159.2915 40.491 -78.942 53.2018 -67.2228 174.0487 -158.2495 81.3259 -37.4026 2.755 -175.282 -143.6685 38.2946 1.636 -177.038 -179.4041 1.922 55.2759 174.8102 -67.801 175.5776 -64.8882 52.5006 -67.3922 52.142 169.5308 -56.8474 64.437 -178.3357 65.9668 -172.7488 -55.5215 -176.1119 -54.8274 62.3999 -163.9908 -45.7254 72.0284 70.7759 -170.9587 -53.2049 -44.8485 73.417 -168.8293 -177.3376 4.1147 0.7641 -177.7837 177.8393 -0.3079 -0.2798 -178.4271 31.7249 -149.6238 -86.2371 92.4142 156.6849 -24.6638 -0.7284 -179.847 177.8482 -1.2704 -0.2549 -179.5408 177.922 -1.3639 0.1769 -179.6765 179.287 -0.5665 0.3108 -179.8357 179.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85928 0.97040 0.83274 1.29681 1.06573 1.05377 0.42008 0.29424 0.30139 1.15952 0.83073 0.83833 0.78489 0.89067 0.91074 1.17359 0.07286 0.06155 0.37159 1.15930 0.83092 0.82171 0.77433 0.92504 0.93780 1.17415 0.07958 0.09122 0.37799 1.15914 0.83127 0.82705 0.72076 0.97893 1.07665 1.09197 0.20650 0.35513 0.38453 1.17434 0.81414 0.73115 0.63911 0.87447 0.86124 0.89161 0.07185 0.13182 0.17621 1.17435 0.81415 0.73160 0.63578 0.86089 0.83066 0.93324 0.08127 0.11534 0.19989 1.17432 0.81416 0.73036 0.65104 0.86318 0.82816 0.93925 0.06893 0.11420 0.20369 1.17432 0.81416 0.73047 0.65047 0.88038 0.85530 0.89459 0.07682 0.12643 0.17945 1.17434 0.81420 0.73264 0.63755 0.78776 0.92222 0.91503 0.02261 0.14900 0.18638 1.17441 0.81405 0.76999 0.28803 0.83588 0.93981 0.80016 -0.10123 -0.18986 0.16489 1.17424 0.81415 0.72750 0.62770 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3.836687 3.810013 0.000000 8.569307 4.319557 1.418711 9.112868 3.787298 3.791304 2.498931 2.510778 5.738324 0.000000 2.467142 2.512018 5.298174 2.471133 3.111703 3.819917 4.449730 4.963222 1.541576 6.687452 0.000000 9.436116 5.192427 2.487537 9.685952 4.376275 4.973932 2.896531 3.755875 6.613744 1.429263 7.335277 0.000000 9.345126 5.221694 2.477428 10.141536 4.924372 4.328890 3.817763 3.005569 6.574789 1.429903 7.701135 2.443098 0.000000 1.266398 3.845684 6.720476 1.387005 4.574706 4.940738 5.961113 6.235828 2.540460 8.128843 1.535965 8.842975 9.059718 0.000000 10.828899 6.574139 3.775882 11.093953 5.771568 6.237630 4.306134 4.930092 7.998561 2.472026 8.746495 1.411430 2.814319 10.252570 0.000000 10.746838 6.594130 3.767064 11.488997 6.193698 5.736409 4.967277 4.384543 7.964000 2.470784 9.050828 2.814971 1.407999 10.436046 2.429287 0.000000 11.442409 7.194544 4.293973 11.941303 6.569934 6.577211 5.184375 5.203729 8.611268 2.875848 9.534618 2.458426 2.457998 10.994582 1.412128 1.415489 0.000000 5.129348 2.122745 3.422479 4.823982 1.104946 3.381405 2.158572 3.869386 2.698500 4.621758 2.742026 4.958886 5.867100 4.221154 6.345431 7.072437 7.296295 0.000000 5.545145 2.155414 2.794184 5.702889 1.121043 2.705651 2.177387 3.302957 2.788786 3.985238 3.607704 4.628978 4.985980 4.908730 5.946915 6.227625 6.655560 1.800064 0.000000 5.349435 2.162664 2.790707 6.470308 2.708923 1.119975 3.306436 2.176849 2.782488 3.978453 4.266009 5.208458 4.362470 5.276005 6.406195 5.742390 6.651047 3.724633 2.512320 0.000000 4.726088 2.115238 3.436375 6.206768 3.375333 1.105446 3.889031 2.166207 2.651752 4.637086 3.995752 5.869049 4.992698 4.871681 7.083649 6.376656 7.319797 4.215635 3.714349 1.802166 0.000000 7.390419 3.427035 2.111709 7.314447 2.152960 3.848752 1.103717 3.401196 4.623034 2.659527 5.120730 2.610589 4.029727 6.625143 3.932582 4.983376 4.964314 2.494238 2.424884 4.051284 4.899709 0.000000 6.719425 2.808684 2.148531 6.812007 2.177060 3.382378 1.115295 2.823875 4.147368 2.959635 4.496896 3.119013 4.294023 6.020639 4.481557 5.357748 5.455220 2.435599 3.093760 4.062022 4.199608 1.798175 0.000000 6.485304 2.752321 2.138214 7.453827 3.317990 2.166473 2.785578 1.114060 4.084470 2.971537 5.016774 4.003252 3.524417 6.284392 5.148497 4.781554 5.489646 4.123647 4.018148 3.090203 2.451854 3.804963 2.692345 0.000000 7.123978 3.423156 2.127673 8.297160 3.857157 2.160941 3.407561 1.100494 4.609143 2.673070 5.888437 4.062740 2.594606 7.062584 5.018306 3.928363 4.985131 4.900246 4.088141 2.462101 2.500468 4.217012 3.829176 1.789910 0.000000 3.193060 2.167262 4.612198 3.919472 2.723705 2.843613 4.189139 4.262071 1.119855 5.991837 2.189149 6.886186 6.766212 2.880265 8.239314 8.138706 8.811376 2.990596 2.566625 2.711321 3.165448 4.802431 4.733977 4.773749 4.946640 0.000000 2.477982 2.112037 4.844680 3.990125 3.409047 2.589866 4.606100 4.010832 1.104520 6.238386 2.145267 7.243168 6.909858 2.627095 8.596661 8.316072 9.088815 3.737084 3.727864 2.977146 2.301841 5.498295 4.843311 4.186668 4.653452 1.786253 0.000000 2.949994 2.631780 5.263280 2.985420 3.328108 3.951724 4.387390 4.864870 2.153560 6.600752 1.108109 7.180919 7.649666 2.155283 8.579518 8.969234 9.401373 2.926339 4.098265 4.645927 4.046425 5.146697 4.164366 4.673606 5.839248 3.083229 2.538902 0.000000 3.322959 2.900427 5.359759 2.569068 2.944622 4.311362 4.295353 5.329122 2.209007 6.690546 1.106367 7.169244 7.817948 2.182134 8.569749 9.114218 9.466439 2.257512 3.342510 4.642753 4.720496 4.750029 4.392350 5.463415 6.309369 2.512510 3.082156 1.784011 0.000000 9.146091 5.016237 2.744573 9.157786 4.035571 5.117112 2.554894 4.074575 6.390338 2.197037 6.900403 1.093735 3.445919 8.432423 2.159005 3.907908 3.434711 4.394098 4.400241 5.436364 6.055063 2.066817 2.595830 4.216129 4.626927 6.703626 7.123071 6.706665 6.620090 0.000000 8.974122 5.066763 2.722797 9.993835 5.027022 3.927493 4.188017 2.754467 6.310013 2.195567 7.575418 3.445066 1.094508 8.829230 3.908150 2.158144 3.436734 6.062764 5.023653 3.862349 4.436880 4.581689 4.731641 3.394064 1.996860 6.463033 6.501094 7.581366 7.814524 4.369619 0.000000 11.530585 7.319076 4.651345 11.616872 6.402770 7.137134 4.926088 5.869589 8.727453 3.456222 9.341297 2.166558 3.910807 10.868185 1.096591 3.428293 2.177774 6.831225 6.606038 7.335834 8.010840 4.399840 4.987538 6.013657 6.049581 8.979270 9.391085 9.139468 9.072243 2.464439 5.004728 0.000000 11.394059 7.352450 4.639098 12.284569 7.071799 6.342561 5.935364 5.040232 8.671186 3.455099 9.847014 3.911355 2.163751 11.177031 3.427646 1.096467 2.180678 8.005668 7.049473 6.275208 6.870613 6.006722 6.350246 5.452166 4.381714 8.811847 8.929639 9.788512 9.975652 5.004358 2.464319 4.342301 0.000000 12.536539 8.289255 5.388771 13.023723 7.647562 7.655160 6.251650 6.271666 9.705448 3.970712 10.622751 3.452153 3.450804 12.086935 2.185640 2.187880 1.094865 8.349994 7.711094 7.706761 8.374675 5.973678 6.488984 6.526526 5.994666 9.893200 10.177665 10.478536 10.537535 4.336292 4.337603 2.520516 2.522555 0.000000 2.542878 5.861982 8.681647 1.020108 6.390865 6.999735 7.789836 8.290898 4.564340 10.074742 3.409110 10.684085 11.064610 2.076929 12.093415 12.426285 12.917002 5.835520 6.638902 7.260579 6.932218 8.322619 7.808903 8.323316 9.131979 4.683422 4.655085 3.877720 3.581926 10.171362 10.867495 12.629548 13.195038 14.002808 0.000000 3.238474 5.077661 7.674802 1.018230 5.267816 6.417224 6.590117 7.542339 4.039307 9.007338 2.640644 9.439981 10.131521 2.113455 10.832761 11.434732 11.771843 4.509906 5.573462 6.719590 6.601963 6.987221 6.573705 7.582318 8.492977 4.205744 4.518446 3.088740 2.324310 8.819208 10.090331 11.272638 12.289640 12.837404 1.758927 0.000000 1.8966452 0.1475411 0.1387322 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= 196 196 196 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8480 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.934489283034 -744.942520460093 -0.008031177060 -745.157719068588 -0.215198608495 -744.981972514354 0.175746554234 -745.234114842113 -0.252142327759 -745.256192173554 -0.022077331441 -745.257424268934 -0.001232095380 -745.257529213094 -0.000104944160 -745.257540421289 -0.000011208195 -745.257542447970 -0.000002026681 -745.257611391606 -0.000068943636 -745.257611691431 -0.000000299825 -745.257611651796 0.000000039634 -745.257611712499 -0.000000060702 -745.257611718425 -0.000000005927 -745.257611718545 -0.000000000120 -745.257611718584 -0.000000000039 -745.257611718595 -0.000000000012 -745.257611719 18 7.418816875510e+02 -4.038021106240e+03 1.399530917420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26676350e-01 9.46426538e-01 8.85999244e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 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 1 1 1 1 1 -0.013864289 -0.050531278 -0.045829639 0.001256573 -0.009222504 -0.015776657 -0.005317034 0.004440667 0.016366501 0.005847864 -0.002027327 -0.000769708 -0.001420864 0.002737321 0.012113921 -0.000112031 0.003062434 0.010635612 0.002099673 -0.000475403 -0.011712589 0.002300562 -0.005630538 -0.010823448 0.001035561 0.000258734 0.010174637 -0.014325086 -0.002653569 -0.006893766 0.007610964 0.000139808 0.002805295 -0.003861480 0.003018668 -0.000408830 -0.003565325 -0.003379973 0.001402250 -0.004803891 0.048005374 0.039958498 0.004961143 0.008787555 -0.001482998 0.005962876 -0.007618256 0.003128618 0.010815820 0.000609836 -0.000178117 0.001662525 -0.001867871 0.000522004 0.000663090 -0.003230644 -0.001701103 0.000974200 0.001311470 -0.003028336 0.001009308 0.003246315 -0.001099427 -0.006539617 -0.006508687 0.002531253 -0.000177273 -0.001566132 0.000456950 -0.000415624 0.001627967 -0.000535178 -0.007324782 0.006170462 -0.000916488 0.002439499 0.000502003 -0.000838340 0.003495658 0.005653688 0.000722535 -0.000998348 -0.001674771 -0.003595832 -0.001846728 -0.000279764 -0.001122239 0.001239292 0.003090306 -0.000593200 0.001592524 -0.002691851 0.000994027 0.001705273 0.003950420 -0.000978635 0.002141896 -0.003646711 0.001141200 0.006735110 0.000423791 0.000069731 -0.008752808 -0.004874740 -0.005128837 0.007775773 0.010843199 0.010390332 0.050531278 0.010393914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.269064056569 -745.269077469888 -0.000013413319 -745.269077255320 0.000000214568 -745.269077559919 -0.000000304599 -745.269077567128 -0.000000007209 -745.269077571065 -0.000000003937 -745.269077571277 -0.000000000211 -745.269077571312 -0.000000000036 -745.269077571303 0.000000000010 -745.269077571 9 7.415000724280e+02 -4.026210447285e+03 1.393807359780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.734949 -14.027416 -14.009792 -13.993939 -10.009582 -9.937427 -9.928516 -9.926996 -9.924418 -9.921512 -9.921484 -9.912089 -9.895788 -9.895741 -9.891784 -9.891230 -9.887372 -0.947528 -0.870936 -0.835019 -0.830975 -0.756593 -0.708168 -0.700122 -0.670589 -0.663438 -0.623224 -0.590835 -0.575325 -0.536397 -0.531328 -0.524905 -0.495150 -0.492839 -0.478399 -0.443829 -0.434394 -0.423641 -0.420119 -0.411945 -0.407029 -0.393324 -0.383909 -0.375484 -0.371955 -0.368370 -0.352549 -0.350239 -0.340474 -0.326455 -0.316671 -0.313702 -0.309284 -0.307104 -0.299952 -0.297725 -0.283363 -0.240940 -0.233847 -0.214593 -0.205461 -0.172223 -0.159062 -0.026973 -0.025722 -0.014935 0.046161 0.071926 0.078455 0.086027 0.095410 0.099892 0.102941 0.110463 0.112320 0.125700 0.132820 0.136733 0.137732 0.143468 0.144994 0.147218 0.149773 0.156352 0.168673 0.176271 0.178431 0.184453 0.188378 0.192987 0.201697 0.208243 0.212897 0.218438 0.225718 0.233851 0.238863 0.241943 0.251030 0.269422 0.276130 0.290463 0.291427 0.300548 0.304148 0.311825 0.319678 0.331127 0.342283 0.345601 0.349108 0.352464 0.361875 0.367825 0.373499 0.379258 0.383675 0.389409 0.392823 0.401974 0.410081 0.416779 0.420858 0.428857 0.431480 0.441875 0.448706 0.454841 0.465990 0.472059 0.487183 0.495273 0.498320 0.502453 0.508102 0.513464 0.542100 0.567692 0.591033 0.607056 0.623595 0.634971 0.638619 0.656643 0.664156 0.694588 0.718334 0.730110 0.766674 0.798738 0.805670 0.830807 0.836679 0.844626 0.857183 0.882529 0.897404 0.904085 0.916187 0.937848 0.943930 0.951216 0.973846 0.981888 1.002390 1.011452 1.023781 1.032809 1.042429 1.056252 1.066545 1.083989 1.098164 1.113837 1.150377 1.153469 1.163408 1.176121 1.199426 1.230034 1.254746 1.284980 1.304564 1.334495 1.342479 1.387855 1.494976 1.534976 1.559824 1.581136 1.679089 22.309744 22.421241 22.513877 22.560445 22.566954 22.573901 22.585245 22.623781 22.649547 22.652528 22.678928 22.693144 22.784785 31.439466 31.543795 31.573330 41.549592 29.117755 22.046064 22.047301 22.049113 15.959053 15.957263 15.957444 15.957364 15.957110 15.958033 15.957561 15.955765 15.956120 15.955899 15.954935 15.954962 15.956203 2.488210 1.699953 1.819808 2.129304 1.518565 1.485684 1.456628 1.637878 1.593332 1.634390 1.444928 1.621815 1.584785 1.480332 1.541251 1.322143 1.352683 1.091023 1.266439 1.133797 1.187687 1.199929 1.284741 1.250545 1.355020 1.248615 1.489832 1.394858 1.185010 1.427994 1.449208 1.674808 1.381520 1.138549 1.112912 1.321897 1.423476 1.469735 1.358924 1.437962 1.268466 2.002569 1.128765 2.345838 1.658566 1.551718 1.376008 2.104975 1.507605 1.279169 1.430357 1.278497 1.349192 1.207527 1.282706 1.401925 1.364222 1.350978 1.301179 1.261552 1.395369 1.280906 1.220143 1.194990 1.265584 1.274661 1.452991 1.407904 1.523273 1.321551 1.538968 1.220541 1.383132 1.284921 1.490152 1.603511 1.451145 1.144611 1.668801 1.394548 1.429110 1.183246 1.436853 1.613746 1.614367 1.420793 1.608552 1.530354 1.823557 1.587620 1.495789 1.800432 1.595523 1.636410 1.566920 1.658428 2.130441 1.594933 1.977059 1.608581 1.904934 1.688369 2.102245 2.069748 2.106906 1.769785 1.708014 2.081901 2.142831 2.305576 2.008395 2.016828 1.744171 2.548687 2.450029 2.439650 2.791981 1.836218 2.000229 2.100512 2.145618 2.085404 2.032178 2.167278 2.922814 2.405466 2.237367 1.861667 2.107956 2.802547 2.480072 2.365331 2.595990 2.709057 2.615254 2.677398 2.789895 2.601010 2.676785 2.895338 3.136530 2.906746 2.916624 2.830662 2.981477 2.837847 2.962132 2.910634 2.856269 2.942555 2.681216 2.786942 2.827489 2.843568 2.653731 2.662229 2.683153 2.652285 2.597150 2.621958 2.703633 2.671880 2.801547 2.916331 2.794356 2.772636 3.184766 2.744186 2.893305 2.909918 2.958719 4.102207 4.073578 5.086064 57.409758 57.406535 57.401843 57.410770 57.406107 57.404854 57.411541 57.378638 57.391193 57.382571 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85920 0.97374 0.85340 1.29132 1.05253 1.03389 0.44017 0.24347 0.38304 1.15942 0.83085 0.83219 0.76067 0.89632 0.91632 1.19301 0.06265 0.05804 0.36993 1.15917 0.83108 0.81231 0.74459 0.93239 0.94802 1.19226 0.08558 0.08191 0.38747 1.15915 0.83128 0.82753 0.72513 0.98197 0.97889 1.17479 0.21537 0.18764 0.53773 1.17432 0.81413 0.72934 0.64425 0.87902 0.86740 0.88986 0.06391 0.12024 0.17572 1.17433 0.81416 0.73197 0.62324 0.86300 0.83837 0.93261 0.06620 0.11436 0.20466 1.17429 0.81418 0.72997 0.64749 0.86361 0.83714 0.94318 0.07354 0.11910 0.20514 1.17430 0.81415 0.73137 0.64233 0.88482 0.85143 0.90412 0.08167 0.12344 0.17712 1.17433 0.81422 0.73236 0.62644 0.79056 0.91594 0.92542 0.01479 0.12664 0.21481 1.17442 0.81409 0.76754 0.30682 0.82992 0.94371 0.78981 -0.09808 -0.18999 0.19199 1.17425 0.81417 0.72716 0.64033 0.85788 0.89789 0.92846 0.09956 0.16238 0.22643 1.17432 0.81413 0.74614 0.53578 0.92073 0.91002 0.80208 0.04045 0.15260 0.28098 1.17433 0.81414 0.74728 0.52838 0.91594 0.91572 0.79806 0.07709 0.14394 0.26605 1.17462 0.81411 0.79284 0.24801 0.89670 0.83999 0.71531 0.11658 0.01410 0.15698 1.17442 0.81411 0.75445 0.53295 0.91668 0.93197 0.75195 0.01545 0.09651 0.24674 1.17443 0.81414 0.75559 0.52284 0.91855 0.92891 0.75278 0.02702 0.08291 0.24935 1.17438 0.81421 0.75052 0.52595 0.93074 0.90120 0.78369 0.15082 -0.02079 0.25832 0.51771 0.28136 0.50893 0.30476 0.50944 0.30312 0.51485 0.26908 0.51523 0.27027 0.51054 0.28113 0.51063 0.27279 0.51742 0.27732 0.51087 0.30430 0.51056 0.23103 0.50390 0.23967 0.51468 0.27375 0.51915 0.25012 0.51810 0.26549 0.51703 0.26575 0.51688 0.26465 0.51622 0.25886 0.48775 0.17712 0.49337 0.19322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N 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 H H H H H -0.263290 -0.079390 -0.174788 -0.619484 -0.358179 -0.362905 -0.407657 -0.384764 -0.335505 0.469760 -0.528515 -0.377250 -0.380943 0.230754 -0.235245 -0.226515 -0.269037 0.200924 0.186303 0.187436 0.216078 0.214502 0.208335 0.216584 0.205264 0.184825 0.258411 0.256432 0.211564 0.230734 0.216403 0.217214 0.218471 0.224917 0.335136 0.313419 0.00000 -6.46891690e-01 1.39939920e+00 -3.15118290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6442 3.5569 -0.8010 3.9996 -102.2200 -92.3037 -107.9771 -24.1283 5.5083 0.2417 -1.3864 8.5299 -7.1435 -24.1283 5.5083 0.2417 -39.0367 10.6768 -13.4562 10.2843 145.1286 -33.7398 -9.9724 -1.4030 -6.2701 0.8076 -7825.0395 -722.7481 -202.5229 -903.7056 218.7558 -52.6076 15.3037 79.5065 19.6316 -1471.1961 -1652.6236 -173.6958 36.8497 38.7069 9.3739 0 -745.2690776 4.429E-9 4.425E-6 -1.0307681,6.3418084,-5.3110403,-17.938821,4.0952685,0.1797343 C01 [X(C13H19N3O1)] -0.6468917 1.3993992 -0.3151183 @ -0.000001591 0.000003282 0.000007534 -0.000004943 0.000000042 -0.000005265 -0.000010504 -0.000001499 -0.000015091 0.000001223 0.000001546 0.000000050 -0.000000621 -0.000003915 0.000002358 0.000000355 0.000003002 0.000003325 0.000003972 -0.000002904 -0.000001815 0.000002527 -0.000000589 0.000012821 0.000009639 -0.000004716 0.000004614 0.000005995 0.000002082 0.000003398 -0.000008524 0.000008422 0.000007722 -0.000004049 -0.000002002 -0.000005698 0.000000303 0.000002635 -0.000001511 0.000006674 0.000000136 0.000005407 0.000003751 -0.000003646 -0.000008860 -0.000002241 -0.000005078 -0.000002495 -0.000000232 0.000002115 -0.000004720 0.000001365 0.000000127 -0.000004365 -0.000001188 -0.000003461 -0.000000271 -0.000002116 -0.000002299 0.000005237 0.000001754 0.000000848 0.000007124 0.000003077 -0.000001958 -0.000006395 -0.000000560 0.000003934 -0.000002980 0.000000400 0.000004299 0.000001560 -0.000004660 0.000003239 0.000008717 -0.000003879 -0.000002159 0.000005507 0.000000756 0.000001654 0.000005968 0.000002588 0.000003444 0.000000290 0.000000484 -0.000001541 -0.000001337 0.000000705 -0.000000012 -0.000007211 0.000002175 -0.000002844 -0.000002302 0.000000077 -0.000000530 -0.000010237 -0.000001312 -0.000002220 -0.000000364 -0.000000198 -0.000002226 -0.000006971 -0.000000613 0.000001053 0.000004582 -0.000000587 0.000001741 0.000001674 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,6,7,8,10,14,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s10;s1s4s11;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000258332 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,6,7,8,10,14,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s10;s1s4s11;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24991.inp" -scrdir="/scratch/" chk=000258332-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 000258332 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 16 14 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000040 0.022242 0.005879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.6339710999 208 484 208 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,6,7,8,10,14,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s10;s1s4s11;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263011 0.000000 7.154966 2.905471 0.000000 2.316486 4.958658 7.731662 0.000000 5.263810 1.481929 2.485917 5.412124 0.000000 5.052432 1.484045 2.491626 6.176079 2.417664 0.000000 6.622535 2.495672 1.474823 6.794971 1.540311 2.891558 0.000000 6.437274 2.478807 1.482393 7.413811 2.875559 1.536360 2.460557 0.000000 2.891729 1.482651 4.320015 3.737972 2.477093 2.457969 3.836687 3.810013 0.000000 8.569307 4.319557 1.418711 9.112868 3.787298 3.791304 2.498931 2.510777 5.738324 0.000000 2.467143 2.512018 5.298173 2.471133 3.111703 3.819916 4.449730 4.963222 1.541576 6.687451 0.000000 9.436116 5.192427 2.487537 9.685951 4.376275 4.973932 2.896531 3.755875 6.613744 1.429263 7.335276 0.000000 9.345126 5.221694 2.477429 10.141536 4.924371 4.328890 3.817763 3.005569 6.574789 1.429903 7.701134 2.443098 0.000000 1.266398 3.845685 6.720476 1.387004 4.574706 4.940737 5.961113 6.235829 2.540460 8.128843 1.535965 8.842975 9.059718 0.000000 10.828898 6.574138 3.775882 11.093952 5.771567 6.237630 4.306134 4.930092 7.998560 2.472026 8.746494 1.411430 2.814319 10.252570 0.000000 10.746838 6.594129 3.767064 11.488996 6.193698 5.736409 4.967277 4.384542 7.963999 2.470784 9.050828 2.814971 1.407999 10.436046 2.429287 0.000000 11.442409 7.194544 4.293974 11.941303 6.569934 6.577212 5.184375 5.203729 8.611269 2.875848 9.534618 2.458426 2.457998 10.994583 1.412129 1.415489 0.000000 5.129348 2.122746 3.422479 4.823981 1.104947 3.381405 2.158573 3.869387 2.698500 4.621759 2.742025 4.958886 5.867101 4.221154 6.345431 7.072437 7.296296 0.000000 5.545145 2.155415 2.794184 5.702888 1.121043 2.705651 2.177386 3.302958 2.788785 3.985239 3.607703 4.628978 4.985981 4.908730 5.946915 6.227625 6.655561 1.800064 0.000000 5.349435 2.162663 2.790707 6.470307 2.708923 1.119975 3.306436 2.176848 2.782488 3.978453 4.266009 5.208458 4.362470 5.276005 6.406194 5.742390 6.651047 3.724633 2.512320 0.000000 4.726089 2.115237 3.436374 6.206767 3.375332 1.105445 3.889031 2.166207 2.651752 4.637086 3.995752 5.869048 4.992698 4.871681 7.083649 6.376656 7.319797 4.215636 3.714349 1.802166 0.000000 7.390419 3.427036 2.111709 7.314447 2.152960 3.848752 1.103718 3.401196 4.623034 2.659528 5.120730 2.610589 4.029727 6.625143 3.932582 4.983376 4.964314 2.494239 2.424884 4.051284 4.899709 0.000000 6.719425 2.808684 2.148531 6.812007 2.177060 3.382377 1.115295 2.823875 4.147367 2.959635 4.496895 3.119013 4.294023 6.020639 4.481557 5.357748 5.455220 2.435599 3.093760 4.062022 4.199608 1.798175 0.000000 6.485304 2.752321 2.138214 7.453827 3.317990 2.166474 2.785578 1.114060 4.084471 2.971537 5.016775 4.003252 3.524417 6.284393 5.148497 4.781554 5.489646 4.123648 4.018148 3.090203 2.451854 3.804963 2.692345 0.000000 7.123978 3.423155 2.127673 8.297160 3.857156 2.160941 3.407560 1.100494 4.609143 2.673070 5.888437 4.062740 2.594606 7.062584 5.018306 3.928363 4.985131 4.900247 4.088141 2.462101 2.500468 4.217012 3.829175 1.789909 0.000000 3.193060 2.167263 4.612198 3.919472 2.723706 2.843612 4.189139 4.262071 1.119855 5.991837 2.189149 6.886186 6.766212 2.880266 8.239313 8.138706 8.811376 2.990596 2.566625 2.711321 3.165448 4.802431 4.733977 4.773750 4.946640 0.000000 2.477982 2.112036 4.844679 3.990125 3.409047 2.589866 4.606100 4.010832 1.104520 6.238386 2.145267 7.243167 6.909857 2.627096 8.596660 8.316072 9.088815 3.737084 3.727864 2.977146 2.301841 5.498295 4.843311 4.186668 4.653452 1.786253 0.000000 2.949994 2.631780 5.263280 2.985419 3.328108 3.951724 4.387390 4.864870 2.153560 6.600752 1.108109 7.180920 7.649666 2.155283 8.579518 8.969234 9.401373 2.926338 4.098264 4.645927 4.046426 5.146697 4.164366 4.673606 5.839248 3.083229 2.538902 0.000000 3.322959 2.900427 5.359758 2.569068 2.944622 4.311362 4.295353 5.329123 2.209007 6.690546 1.106367 7.169244 7.817948 2.182134 8.569748 9.114218 9.466439 2.257511 3.342510 4.642753 4.720496 4.750029 4.392350 5.463416 6.309369 2.512510 3.082156 1.784011 0.000000 9.146091 5.016236 2.744573 9.157785 4.035570 5.117111 2.554894 4.074575 6.390338 2.197037 6.900402 1.093735 3.445919 8.432423 2.159005 3.907908 3.434711 4.394098 4.400240 5.436364 6.055062 2.066816 2.595830 4.216129 4.626927 6.703626 7.123070 6.706664 6.620089 0.000000 8.974121 5.066763 2.722798 9.993834 5.027021 3.927493 4.188016 2.754466 6.310012 2.195567 7.575418 3.445065 1.094507 8.829230 3.908150 2.158144 3.436734 6.062764 5.023653 3.862349 4.436879 4.581689 4.731640 3.394064 1.996860 6.463033 6.501094 7.581366 7.814524 4.369619 0.000000 11.530585 7.319077 4.651345 11.616872 6.402770 7.137134 4.926088 5.869590 8.727453 3.456223 9.341297 2.166558 3.910808 10.868186 1.096592 3.428294 2.177775 6.831225 6.606038 7.335834 8.010840 4.399841 4.987538 6.013658 6.049582 8.979271 9.391086 9.139468 9.072243 2.464440 5.004728 0.000000 11.394059 7.352449 4.639099 12.284569 7.071799 6.342561 5.935364 5.040231 8.671186 3.455099 9.847013 3.911355 2.163751 11.177031 3.427646 1.096467 2.180679 8.005668 7.049473 6.275208 6.870613 6.006722 6.350246 5.452165 4.381713 8.811847 8.929638 9.788512 9.975651 5.004359 2.464319 4.342302 0.000000 12.536538 8.289255 5.388771 13.023723 7.647562 7.655160 6.251649 6.271666 9.705447 3.970712 10.622750 3.452152 3.450804 12.086935 2.185639 2.187880 1.094864 8.349994 7.711094 7.706761 8.374675 5.973678 6.488983 6.526526 5.994665 9.893200 10.177665 10.478536 10.537534 4.336292 4.337603 2.520515 2.522556 0.000000 2.542877 5.861982 8.681646 1.020109 6.390866 6.999734 7.789836 8.290898 4.564339 10.074742 3.409110 10.684085 11.064610 2.076928 12.093414 12.426285 12.917003 5.835519 6.638902 7.260579 6.932218 8.322619 7.808903 8.323316 9.131978 4.683423 4.655085 3.877720 3.581926 10.171362 10.867494 12.629549 13.195037 14.002808 0.000000 3.238474 5.077661 7.674802 1.018230 5.267816 6.417224 6.590117 7.542339 4.039307 9.007338 2.640644 9.439981 10.131521 2.113455 10.832760 11.434732 11.771843 4.509906 5.573462 6.719590 6.601963 6.987221 6.573705 7.582319 8.492977 4.205744 4.518446 3.088740 2.324311 8.819207 10.090331 11.272638 12.289640 12.837404 1.758927 0.000000 C13H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,13,11,9,5,6,7,8,10,14,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,17.1/rA:36O1NNNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s10;s1s4s11;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8966454 0.1475411 0.1387322 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= 9870 NPrTT= 49869 LenC2= 8480 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.948306939052 -744.901030395007 0.047276544045 -745.147331583338 -0.246301188331 -744.973161527171 0.174170056167 -745.240331452034 -0.267169924862 -745.267307668070 -0.026976216036 -745.268648208566 -0.001340540496 -745.268870583027 -0.000222374461 -745.268892465217 -0.000021882190 -745.268896409406 -0.000003944189 -745.269054019741 -0.000157610335 -745.269054396188 -0.000000376446 -745.269054307757 0.000000088430 -745.269054457747 -0.000000149990 -745.269054468414 -0.000000010667 -745.269054469261 -0.000000000847 -745.269054469429 -0.000000000168 -745.269054469424 0.000000000004 -745.269054469 18 7.415001811862e+02 -4.026210691132e+03 1.393807484376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812890. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.61D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.11D+02 2.35D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.69D-01 9.09D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 9.87D-05 1.31D-03. 61 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 2.12D-08 1.90D-05. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.72D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 5.14D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.159 0.136 159.366 -0.114 3.033 94.708 363.451 -3.927 323.431 1.070 9.175 159.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.500S 2018-02-22T05:54:38.000+01:00 -18.73495 -14.02741 -14.00980 -13.99392 -10.00958 -9.93743 -9.92852 -9.92699 -9.92441 -9.92151 -9.92148 -9.91209 -9.89579 -9.89574 -9.89179 -9.89123 -9.88737 -0.94753 -0.87094 -0.83502 -0.83097 -0.75659 -0.70817 -0.70012 -0.67059 -0.66344 -0.62322 -0.59083 -0.57532 -0.53640 -0.53133 -0.52490 -0.49515 -0.49284 -0.47840 -0.44383 -0.43439 -0.42364 -0.42012 -0.41194 -0.40703 -0.39332 -0.38391 -0.37548 -0.37195 -0.36837 -0.35255 -0.35024 -0.34047 -0.32645 -0.31667 -0.31370 -0.30928 -0.30711 -0.29995 -0.29772 -0.28336 -0.24094 -0.23385 -0.21459 -0.20546 -0.17222 -0.15907 -0.02698 -0.02572 -0.01494 0.04616 0.07193 0.07845 0.08603 0.09541 0.09990 0.10294 0.11047 0.11232 0.12571 0.13282 0.13674 0.13773 0.14347 0.14499 0.14722 0.14977 0.15635 0.16868 0.17627 0.17844 0.18446 0.18839 0.19298 0.20170 0.20824 0.21290 0.21844 0.22571 0.23385 0.23887 0.24195 0.25103 0.26943 0.27612 0.29046 0.29142 0.30054 0.30416 0.31183 0.31969 0.33112 0.34229 0.34562 0.34911 0.35247 0.36187 0.36783 0.37350 0.37926 0.38368 0.38941 0.39282 0.40197 0.41008 0.41678 0.42083 0.42886 0.43149 0.44188 0.44871 0.45484 0.46599 0.47206 0.48718 0.49527 0.49832 0.50245 0.50811 0.51346 0.54210 0.56771 0.59104 0.60706 0.62359 0.63498 0.63865 0.65665 0.66417 0.69462 0.71834 0.73011 0.76669 0.79873 0.80567 0.83081 0.83668 0.84463 0.85718 0.88253 0.89741 0.90409 0.91619 0.93785 0.94394 0.95122 0.97384 0.98189 1.00239 1.01147 1.02377 1.03281 1.04245 1.05625 1.06655 1.08398 1.09816 1.11385 1.15037 1.15347 1.16341 1.17611 1.19943 1.23003 1.25474 1.28498 1.30457 1.33449 1.34246 1.38786 1.49498 1.53498 1.55982 1.58114 1.67909 22.30974 22.42124 22.51388 22.56045 22.56695 22.57390 22.58525 22.62378 22.64955 22.65253 22.67893 22.69314 22.78478 31.43947 31.54381 31.57332 41.54960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N 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 H H H H H -0.263287 -0.079384 -0.174969 -0.619480 -0.358216 -0.362882 -0.407490 -0.384634 -0.335471 0.469743 -0.528600 -0.377177 -0.380983 0.230761 -0.235277 -0.226488 -0.269029 0.200917 0.186299 0.187400 0.216091 0.214476 0.208326 0.216549 0.205240 0.184804 0.258424 0.256448 0.211580 0.230697 0.216442 0.217223 0.218472 0.224915 0.335136 0.313420 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 O N N N C C C C C C C C C C C C C -0.263287 -0.079384 -0.174969 0.029076 0.029000 0.040609 0.015312 0.037155 0.107757 0.469743 -0.060571 -0.146480 -0.164541 0.230761 -0.018054 -0.008015 -0.044113 0.00000 -6.49823493e-01 -1.41406969e+00 2.33360324e-01 2.45158605e+02 1.36383168e-01 1.59366301e+02 -1.13612237e-01 3.03262437e+00 9.47080301e+01 -17.0710 -0.0007 -0.0006 0.0003 1.1826 7.6676 21.5549 26.6523 43.7765 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 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|A|A|A|A|A|A|A|A|A 21.4292 26.5463 43.7569 51.0123 64.2505 91.3800 138.3817 172.9828 181.6584 227.4561 255.2046 289.0947 297.8523 351.3721 391.4448 408.0020 423.5750 448.9079 478.7678 497.5711 513.0496 517.6789 532.4449 592.0916 614.2473 627.2602 665.7403 690.3840 718.7824 756.4933 772.5335 791.4950 814.9014 843.0314 870.2309 873.4265 918.6508 953.7811 955.7707 975.7175 977.5433 1002.0257 1028.8142 1032.1915 1052.1054 1056.5081 1063.7001 1082.0186 1089.3947 1095.7919 1138.6308 1149.2130 1170.1068 1173.4341 1200.0144 1201.8027 1215.6399 1238.4088 1254.3284 1270.3129 1290.2117 1303.6802 1325.3461 1340.6204 1343.7064 1354.1067 1358.9885 1373.1418 1376.8081 1385.0469 1398.5974 1443.0815 1446.1433 1455.5502 1457.8449 1462.4851 1467.6309 1480.6548 1495.9556 1578.6965 1595.6621 1618.5227 1643.9513 2847.7319 2855.1078 2869.6775 2905.8853 2923.0515 2985.2730 3035.9794 3038.1550 3041.5100 3052.9739 3057.9913 3090.7433 3120.6832 3127.2762 3150.5725 3157.8514 3168.9732 3516.1005 3673.3303 4.9740 5.1512 4.1850 3.0210 3.4689 3.1480 3.9375 7.5587 2.7268 2.4860 2.3151 3.9069 2.3005 4.5234 1.9778 2.8933 3.4063 2.8253 2.2811 1.4178 3.8143 2.7712 1.7969 2.6652 6.2214 2.0845 1.9019 1.8056 3.9372 1.8856 3.2519 1.4068 1.2961 1.5804 2.7559 1.5618 3.8209 2.1830 1.3790 1.3081 5.2130 2.5913 1.7860 2.1171 1.8098 2.5548 2.0649 2.4392 1.6794 2.1308 2.4284 2.9056 1.2800 1.4693 1.1403 1.1639 1.6701 1.4613 1.4414 1.4783 1.2744 1.4022 1.3913 1.6033 1.3751 1.7141 1.7387 1.8467 1.6027 3.3032 1.5003 1.0966 2.4044 1.0842 1.1125 1.1006 1.1036 1.0971 2.3952 5.9133 1.4283 6.0600 3.5731 1.0713 1.0707 1.0699 1.0689 1.0709 1.0587 1.0912 1.0906 1.0907 1.0902 1.0951 1.0894 1.0843 1.0885 1.0918 1.0939 1.0996 1.0447 1.1043 0.0013 0.0021 0.0047 0.0046 0.0084 0.0155 0.0444 0.1333 0.0530 0.0758 0.0888 0.1924 0.1202 0.3290 0.1786 0.2838 0.3601 0.3355 0.3081 0.2068 0.5915 0.4376 0.3001 0.5505 1.3830 0.4832 0.4966 0.5070 1.1985 0.6358 1.1434 0.5193 0.5071 0.6618 1.2297 0.7020 1.8998 1.1700 0.7422 0.7337 2.9350 1.5330 1.1138 1.3290 1.1803 1.6802 1.3766 1.6826 1.1743 1.5075 1.8550 2.2609 1.0326 1.1920 0.9675 0.9905 1.4541 1.3204 1.3362 1.4055 1.2499 1.4041 1.4399 1.6977 1.4629 1.8518 1.8919 2.0515 1.7900 3.7335 1.7291 1.3455 2.9627 1.3534 1.3930 1.3870 1.4006 1.4172 3.1581 8.6832 2.1426 9.3533 5.6895 5.1185 5.1426 5.1910 5.3182 5.3909 5.5592 5.9258 5.9310 5.9447 5.9870 6.0338 6.1316 6.2218 6.2723 6.3852 6.4268 6.5060 7.6095 8.7791 0.1322 11.0997 3.0424 2.1502 0.0915 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