Gaussian 09 GINC-KIMIK2068 CBGUSER 000292342 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14664.inp" -scrdir="/scratch/" chk=000292342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292342 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R38 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 19 20 15 3 13 15 31 5 6 21 22 7 23 24 8 25 26 8 9 10 11 27 12 28 12 13 29 30 15 16 17 18 32 19 33 20 34 20 35 36 1.2046 1.3701 1.3062 1.4295 1.0274 1.5502 1.5507 1.1018 1.1018 1.5024 1.1049 1.1049 1.502 1.1046 1.1046 1.4177 1.3853 1.3877 1.4129 1.0919 1.4039 1.0867 1.4032 1.4771 1.0879 1.1002 1.5028 1.4001 1.4002 1.398 1.0909 1.3978 1.0902 1.399 1.0894 1.3993 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 15 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 15 15 16 1 1 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 31 31 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 11 27 27 12 28 28 12 13 13 11 29 29 11 30 30 16 17 17 3 14 14 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 119.166 118.6323 121.7062 119.655 107.392 110.6988 110.6977 110.7115 110.7107 106.6688 105.2292 111.4771 111.476 111.2156 111.2157 106.3312 105.1932 111.3578 111.3591 111.2694 111.2708 106.4889 111.0594 128.0401 120.9005 111.1262 128.3607 120.5131 118.6908 121.2864 120.0228 118.8523 121.0246 120.1231 120.2571 121.3848 118.3581 120.7862 118.9634 120.2505 119.1685 125.7514 115.0802 119.1222 120.1451 120.6932 124.1899 125.1671 110.6419 119.4822 120.1757 120.3399 119.499 120.2681 120.2291 120.0755 119.8606 120.063 120.063 119.9002 120.0362 120.1854 119.9107 119.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 2 2 31 31 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 9 9 13 13 9 9 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 35 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 13 13 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 31 11 30 1 14 1 14 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 27 11 27 12 28 12 28 12 13 12 13 11 29 11 29 10 29 10 29 2 30 2 30 1 3 1 3 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 179.0721 0.0044 179.829 -0.1613 -0.9547 179.4163 178.1326 -1.4964 -0.0066 -120.6802 120.6666 -120.9725 118.3539 -0.2994 120.9578 0.2841 -118.3691 0.0071 -120.6437 120.6603 120.965 0.3143 -118.3818 -120.9491 118.4002 -0.2959 0.0036 -179.9962 120.8489 -59.1509 -120.8404 59.1598 -0.0051 179.9959 120.7039 -59.2952 -120.7163 59.2846 0.001 -179.9999 -179.9992 -0.0001 179.9984 0.005 -0.0014 -179.9948 179.9977 -0.0004 -0.0013 -179.9994 0.0042 179.9893 179.9977 -0.0172 0.0042 -179.9973 -179.9977 0.0008 -0.0057 179.9958 -179.9913 0.0102 0.6299 -179.3787 -179.3847 0.6066 -71.9735 107.6512 105.7549 -74.6205 178.2146 -1.2464 0.4991 -178.962 -178.031 1.2575 -0.3388 178.9497 -0.296 -179.9459 179.1642 -0.4857 -0.025 179.7005 -179.3137 0.4118 -0.063 -179.7967 179.5862 -0.1475 0.2249 179.9586 -179.5003 0.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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= 11628 NPrTT= 59808 LenC2= 9246 LenP2D= 29507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00465 0.01016 0.01070 0.01313 0.01345 0.01463 0.01570 0.01684 0.01723 0.01735 0.01849 0.02011 0.02042 0.02094 0.02100 0.02101 0.02105 0.02110 0.02114 0.02120 0.02132 0.02149 0.02156 0.02350 0.03074 0.03179 0.03249 0.04678 0.04721 0.05087 0.05767 0.05796 0.07399 0.07508 0.08411 0.08433 0.09674 0.11224 0.15023 0.15612 0.15947 0.15993 0.15999 0.16000 0.16003 0.16009 0.16025 0.16225 0.20235 0.21881 0.22003 0.22042 0.22103 0.22500 0.23441 0.23532 0.23718 0.24126 0.24710 0.24906 0.26030 0.27115 0.27208 0.27274 0.27374 0.30913 0.32118 0.33135 0.33141 0.33182 0.33189 0.33482 0.33484 0.33725 0.34541 0.34635 0.34721 0.34839 0.34885 0.34926 0.34933 0.35106 0.35294 0.35496 0.37990 0.39271 0.41380 0.41823 0.42505 0.43327 0.43772 0.44519 0.45752 0.45887 0.46359 0.46777 0.47302 0.49567 0.52041 0.65219 0.82614 RFO step: Lambda=-2.43819838D-07. 1 2 3 0.00134483 0.00000145 0.00000000 0.00000071 0.00000043 0.00000043 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 R38 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 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 2.38216 2.61394 2.49053 2.66184 1.94873 2.96495 2.96510 2.08575 2.08572 2.87421 2.09088 2.09087 2.87204 2.09209 2.09217 2.68683 2.65365 2.66724 2.69451 2.06961 2.66818 2.07147 2.69087 2.77188 2.07426 2.09937 2.85050 2.68146 2.68501 2.66405 2.06902 2.66905 2.07327 2.67496 2.07001 2.67187 2.07024 2.07042 2.04407 2.10686 2.10075 2.07315 1.87194 1.93191 1.93231 1.93135 1.93205 1.86515 1.83456 1.94902 1.94922 1.93884 1.93882 1.85541 1.83297 1.94869 1.94833 1.94076 1.94040 1.85480 1.94053 2.23502 2.10764 1.94478 2.24093 2.09747 2.08464 2.12868 2.06987 2.08236 2.10472 2.09611 2.08567 2.12109 2.07643 2.10860 2.09166 2.08293 2.11682 2.13287 2.03349 2.04483 2.15757 2.08021 2.15118 2.14012 1.99163 2.10193 2.06201 2.11921 2.09976 2.10793 2.07434 2.09679 2.09193 2.09446 2.09671 2.09170 2.09468 2.09068 2.09728 2.09515 3.08503 0.01911 3.13286 -0.00557 -0.08783 3.07753 2.97927 -0.13856 0.00348 -2.10056 2.10760 -2.10505 2.07410 -0.00093 2.11309 0.00905 -2.06597 -0.00371 -2.10890 2.10085 2.10517 -0.00002 -2.07345 -2.11349 2.06451 -0.00893 -0.00196 3.13972 2.10878 -1.03272 -2.11293 1.02876 0.00262 -3.13921 2.11304 -1.02878 -2.10717 1.03419 -0.00043 3.14138 3.14109 -0.00030 3.14141 -0.00055 -0.00009 3.14114 -3.14112 0.00053 0.00022 -3.14131 0.00054 -3.14045 -3.14070 0.00149 0.00023 -3.14129 -3.14142 0.00024 -0.00061 3.14091 3.14039 -0.00128 0.00715 -3.13744 -3.13384 0.00476 -0.40697 2.71102 2.69778 -0.46741 3.13079 -0.00159 0.02434 -3.10805 -3.12426 -0.03484 -0.02021 3.06921 -0.00986 3.13489 3.12222 -0.01621 0.00161 3.12879 -3.08880 0.03838 -0.00899 -3.13777 3.12943 0.00066 0.01309 -3.14131 -3.11407 0.01472 -0.00007 -0.00012 0.00007 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00012 0.00000 0.00004 -0.00002 -0.00010 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00077 0.00089 0.00077 0.00004 0.00015 -0.00006 0.00005 -0.00017 0.00002 -0.00004 0.00014 0.00004 0.00006 -0.00009 -0.00007 0.00008 0.00023 -0.00010 0.00005 0.00012 -0.00006 0.00011 -0.00008 -0.00012 0.00007 -0.00026 -0.00008 -0.00141 0.00072 -0.00126 0.00087 0.00064 0.00085 0.00093 0.00113 -0.00013 0.00016 -0.00040 -0.00011 0.00004 -0.00012 0.00034 0.00018 0.00030 0.00031 0.00000 0.00001 -0.00016 -0.00003 -0.00002 0.00011 -0.00012 -0.00020 -0.00013 -0.00021 0.00005 0.00013 -0.00008 0.00000 -0.00010 -0.00024 0.00016 -0.00010 0.00008 0.00004 0.00006 -0.00001 -0.00002 0.00008 -0.00001 -0.00003 0.00010 -0.00002 0.00000 -0.00012 0.00001 0.00009 0.00010 0.00002 -0.00010 0.00002 0.00012 -0.00038 0.00001 0.00014 0.00007 -0.00025 0.00014 -0.00006 0.00006 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00035 0.00016 -0.00002 -0.00013 0.00002 -0.00009 0.00005 -0.00011 0.00001 0.00012 -0.00005 0.00000 0.00001 -0.00006 0.00000 0.00010 -0.00004 0.00005 0.00003 -0.00001 -0.00009 0.00007 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00015 -0.00021 0.00005 0.00000 -0.00005 -0.00010 -0.00007 0.00016 0.00000 0.00004 -0.00004 0.00025 -0.00049 0.00025 0.00011 -0.00006 -0.00004 0.00040 -0.00029 -0.00010 0.00003 0.00022 -0.00025 0.00002 0.00027 -0.00030 0.00010 -0.00006 -0.00003 -0.00002 -0.00015 0.00017 -0.00009 -0.00007 0.00017 0.00012 -0.00005 0.00170 -0.00049 0.00019 -0.00048 0.00036 -0.00030 0.00143 0.00154 0.00141 0.00160 0.00170 0.00158 0.00148 0.00158 0.00146 -0.00141 -0.00139 -0.00153 -0.00156 -0.00154 -0.00168 -0.00148 -0.00146 -0.00160 -0.00094 -0.00083 -0.00100 -0.00090 -0.00092 -0.00081 0.00087 0.00075 0.00089 0.00078 0.00091 0.00079 0.00004 0.00015 -0.00005 0.00005 -0.00016 0.00001 -0.00004 0.00013 0.00004 0.00006 -0.00008 -0.00007 0.00007 0.00020 -0.00009 0.00003 0.00012 -0.00006 0.00010 -0.00008 -0.00011 0.00006 -0.00023 -0.00006 -0.00137 0.00070 -0.00125 0.00083 0.00029 0.00096 0.00035 0.00101 -0.00015 0.00002 -0.00020 -0.00003 0.00011 -0.00010 0.00017 -0.00004 0.00016 0.00017 0.00000 0.00000 -0.00011 -0.00008 0.00008 0.00011 -0.00010 -0.00012 -0.00011 -0.00013 0.00008 0.00010 0.00004 0.00006 2.38205 2.61371 2.49069 2.66174 1.94880 2.96499 2.96516 2.08574 2.08571 2.87429 2.09087 2.09084 2.87214 2.09208 2.09217 2.68671 2.65366 2.66733 2.69461 2.06964 2.66808 2.07150 2.69099 2.77151 2.07427 2.09951 2.85057 2.68121 2.68515 2.66398 2.06908 2.66908 2.07327 2.67498 2.07002 2.67188 2.07023 2.07042 2.04372 2.10702 2.10073 2.07302 1.87195 1.93183 1.93236 1.93125 1.93206 1.86527 1.83451 1.94902 1.94923 1.93878 1.93882 1.85551 1.83292 1.94874 1.94836 1.94074 1.94031 1.85487 1.94057 2.23499 2.10763 1.94481 2.24092 2.09746 2.08470 2.12883 2.06966 2.08241 2.10471 2.09606 2.08557 2.12102 2.07660 2.10860 2.09170 2.08289 2.11707 2.13238 2.03374 2.04494 2.15750 2.08017 2.15158 2.13982 1.99154 2.10197 2.06223 2.11895 2.09979 2.10819 2.07404 2.09689 2.09186 2.09443 2.09670 2.09155 2.09485 2.09059 2.09721 2.09532 3.08515 0.01906 3.13456 -0.00606 -0.08765 3.07705 2.97962 -0.13886 0.00491 -2.09903 2.10901 -2.10345 2.07580 0.00065 2.11457 0.01063 -2.06452 -0.00511 -2.11029 2.09933 2.10361 -0.00156 -2.07513 -2.11497 2.06305 -0.01053 -0.00290 3.13889 2.10778 -1.03362 -2.11384 1.02795 0.00349 -3.13845 2.11393 -1.02801 -2.10626 1.03498 -0.00038 3.14152 3.14103 -0.00025 3.14125 -0.00053 -0.00013 3.14127 -3.14108 0.00059 0.00014 -3.14137 0.00061 -3.14025 -3.14080 0.00153 0.00035 -3.14135 -3.14132 0.00017 -0.00072 3.14097 3.14016 -0.00133 0.00577 -3.13673 -3.13509 0.00559 -0.40668 2.71198 2.69813 -0.46640 3.13065 -0.00157 0.02414 -3.10808 -3.12414 -0.03493 -0.02004 3.06917 -0.00970 3.13506 3.12221 -0.01621 0.00150 3.12871 -3.08872 0.03849 -0.00909 -3.13789 3.12932 0.00053 0.01316 -3.14121 -3.11402 0.01479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.006022 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740231e-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 R35 R36 R37 R38 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 19 20 15 3 13 15 31 5 6 21 22 7 23 24 8 25 26 8 9 10 11 27 12 28 12 13 29 30 15 16 17 18 32 19 33 20 34 20 35 36 1.2606 1.3832 1.3179 1.4086 1.0312 1.569 1.5691 1.1037 1.1037 1.521 1.1064 1.1064 1.5198 1.1071 1.1071 1.4218 1.4043 1.4114 1.4259 1.0952 1.4119 1.0962 1.4239 1.4668 1.0977 1.1109 1.5084 1.419 1.4208 1.4098 1.0949 1.4124 1.0971 1.4155 1.0954 1.4139 1.0955 1.0956 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 15 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 2 2 11 15 15 16 1 1 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 31 31 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 11 27 27 12 28 28 12 13 13 11 29 29 11 30 30 16 17 17 3 14 14 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 117.1167 120.714 120.3643 118.7828 107.254 110.6904 110.7135 110.6583 110.6981 106.8655 105.1123 111.6707 111.6821 111.0875 111.086 106.3071 105.0213 111.652 111.6312 111.1971 111.1768 106.2723 111.1841 128.0571 120.7589 111.4279 128.3959 120.1762 119.4409 121.9642 118.5949 119.3103 120.5914 120.0983 119.4998 121.5294 118.9708 120.8138 119.8432 119.343 121.2848 122.2044 116.5105 117.1604 123.6194 119.1872 123.2534 122.6198 114.1121 120.4318 118.1443 121.4217 120.3075 120.7753 118.8511 120.1375 119.8586 120.0037 120.1329 119.8455 120.0165 119.787 120.1655 120.0434 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 3 3 2 2 31 31 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 9 9 13 13 9 9 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 13 13 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 31 11 30 1 14 1 14 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 27 11 27 12 28 12 28 12 13 12 13 11 29 11 29 10 29 10 29 2 30 2 30 1 3 1 3 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 176.7593 1.0951 179.4997 -0.319 -5.0323 176.3295 170.6994 -7.9389 0.1995 -120.3534 120.7567 -120.6102 118.8369 -0.053 121.0712 0.5184 -118.3716 -0.2125 -120.8309 120.37 120.6175 -0.0009 -118.8 -121.094 118.2876 -0.5114 -0.1123 179.8928 120.8245 -59.1705 -121.0617 58.9433 0.15 -179.8632 121.0682 -58.945 -120.7321 59.2546 -0.0244 179.9876 179.9709 -0.0171 179.9895 -0.0313 -0.005 179.9741 -179.9729 0.0306 0.0129 -179.9836 0.0307 -179.9345 -179.9491 0.0856 0.0133 -179.9827 -179.9902 0.0138 -0.0352 179.9608 179.931 -0.0731 0.4094 -179.762 -179.556 0.2726 -23.3179 155.3301 154.5714 -26.7806 179.3813 -0.0913 1.3945 -178.078 -179.0067 -1.996 -1.1578 175.8528 -0.565 179.6162 178.89 -0.9288 0.0925 179.2665 -176.9752 2.1989 -0.5152 -179.7808 179.3034 0.0377 0.7498 -179.9837 -178.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85920 0.97873 0.82562 1.30771 1.08570 1.01252 0.39683 0.21800 0.33731 1.15983 0.83015 0.89839 0.76027 0.84822 1.14154 0.89800 -0.06256 0.19926 0.25644 1.15926 0.83103 0.83811 0.72468 0.90786 1.00937 1.16022 0.10349 0.21287 0.45654 1.17429 0.81425 0.72417 0.61738 0.87498 0.86384 0.92253 0.11954 0.10701 0.23262 1.17423 0.81419 0.72342 0.64528 0.85754 0.90518 0.92684 0.10837 0.16574 0.23805 1.17424 0.81419 0.72361 0.64197 0.89118 0.87547 0.92126 0.13805 0.13757 0.23571 1.17439 0.81376 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0.88339 0.00845 0.20848 0.13267 1.17440 0.81415 0.75727 0.51567 0.93332 0.81632 0.86802 0.15396 0.15203 0.04639 0.51752 0.25526 0.51752 0.25527 0.51302 0.25320 0.51302 0.25323 0.51320 0.25593 0.51321 0.25595 0.51193 0.19236 0.52059 0.23375 0.52043 0.25485 0.51708 0.26837 0.49295 0.21122 0.51614 0.22831 0.51731 0.22726 0.51829 0.24566 0.51847 0.24587 0.51825 0.24599 0.0803 3.9448 1.3192 4.1603 -85.4675 -114.8577 -114.7952 10.1497 3.8957 -2.9664 19.5726 -9.8176 -9.7551 10.1497 3.8957 -2.9664 60.0497 15.2197 -2.2472 -19.0956 20.0804 16.5383 24.0828 -3.6491 12.5685 -31.7897 -11383.9841 -946.0566 -390.7390 112.5503 160.0255 -62.5077 -57.1914 62.3470 -78.2014 -2301.3702 -2157.1638 -215.9919 -129.3226 1.8672 -9.8001 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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811281 0.000000 2.349577 1.383240 0.000000 8.590124 6.723832 8.107021 0.000000 7.076621 5.415538 6.786248 1.568982 0.000000 8.825645 6.569350 7.922843 1.569064 2.526671 0.000000 6.404556 4.300340 5.681423 2.453435 1.520965 2.431104 0.000000 7.528824 5.127033 6.457802 2.451108 2.428538 1.519819 1.421809 0.000000 5.086303 2.898231 4.280634 3.831755 2.630302 3.759831 1.404252 2.456760 0.000000 7.560304 4.891287 6.089647 3.838034 3.761406 2.639444 2.455847 1.411441 2.849488 0.000000 5.117023 2.428221 3.676760 4.845460 3.899796 4.340146 2.444052 2.832326 1.425874 2.465968 0.000000 6.471058 3.701004 4.792919 4.834400 4.326251 3.892219 2.817330 2.436580 2.461775 1.411942 1.423948 0.000000 4.120520 1.317932 2.304816 6.243517 5.151795 5.806622 3.798579 4.298726 2.524303 3.794191 1.466818 2.490489 0.000000 2.431959 3.746697 2.448562 10.369992 8.955601 10.312351 7.999328 8.872588 6.597834 8.537475 6.119940 7.228258 4.748025 0.000000 1.260583 2.426477 1.408588 8.902933 7.467825 8.919374 6.564746 7.516562 5.173102 7.313648 4.853687 6.082607 3.603832 1.508417 0.000000 2.881035 4.891362 3.695746 11.321994 9.852967 11.384337 9.020362 9.984573 7.638002 9.740863 7.299042 8.465852 5.981960 1.418965 2.498578 0.000000 3.693884 4.284662 2.928629 10.970868 9.642623 10.743339 8.548415 9.259038 7.156167 8.739220 6.448037 7.369185 5.007390 1.420847 2.582137 2.449217 0.000000 4.278415 6.156047 4.872385 12.691302 11.235418 12.701404 10.361456 11.275425 8.968417 10.947597 8.534955 9.628738 7.159452 2.455057 3.808228 1.409752 2.826186 0.000000 4.864056 5.688897 4.322587 12.381873 11.053964 12.133452 9.956249 10.641645 8.564710 10.070496 7.823095 8.684107 6.371302 2.457460 3.865376 2.825757 1.412400 2.447719 0.000000 5.102061 6.493373 5.127183 13.181170 11.785318 13.047360 10.785492 11.575653 9.381622 11.098814 8.767375 9.728320 7.328596 2.839206 4.345937 2.448461 2.449279 1.415530 1.413894 0.000000 9.126936 7.381693 8.756226 1.103734 2.214417 2.214080 3.211634 3.209217 4.534109 4.540378 5.565155 5.554189 6.939886 10.984184 9.503245 11.862126 11.661684 13.245441 13.069183 13.805823 0.000000 9.168393 7.384045 8.756886 1.103717 2.214699 2.214575 3.215098 3.212949 4.538338 4.545140 5.570205 5.559571 6.944813 10.977341 9.514704 11.940258 11.553669 13.306221 12.962906 13.781033 1.772932 0.000000 6.947443 5.524689 6.851960 2.228907 1.106444 3.290578 2.179110 3.185064 2.978744 4.442841 4.302431 4.881763 5.422865 8.899387 7.418914 9.776733 9.596260 11.154752 10.998937 11.714955 2.958512 2.367962 0.000000 6.895093 5.526069 6.855491 2.229047 1.106440 3.293518 2.179087 3.186572 2.977414 4.443989 4.301769 4.881974 5.422078 8.911374 7.407641 9.684206 9.730056 11.085334 11.127992 11.747726 2.367736 2.956310 1.770850 0.000000 9.460136 7.169636 8.498511 2.229230 3.294255 1.107088 3.190381 2.179967 4.444952 2.988793 4.897958 4.297705 6.343157 10.901892 9.526658 11.951677 11.337259 13.259719 12.712291 13.612207 2.366938 2.955922 4.197297 3.809266 0.000000 9.493143 7.164879 8.491901 2.229000 3.290850 1.107130 3.188054 2.179744 4.442667 2.990264 4.896713 4.298131 6.341383 10.887654 9.530853 12.021895 11.218780 13.313026 12.595632 13.579626 2.958135 2.367309 3.800977 4.196992 1.771515 0.000000 4.242163 2.570557 3.900992 4.379938 2.933936 4.621560 2.190820 3.460789 1.095193 3.944418 2.174252 3.445751 2.732390 6.021955 4.536975 6.949178 6.745229 8.319070 8.151950 8.852418 5.009212 5.013090 3.029235 3.026440 5.328572 5.325806 0.000000 8.573359 5.848742 6.971687 4.369652 4.611835 2.923741 3.453197 2.183696 3.945661 1.096176 3.457815 2.178879 4.668375 9.406217 8.250732 10.641250 9.504927 11.802511 10.793140 11.874058 4.998513 5.003078 5.315988 5.317558 3.018143 3.021531 5.040553 0.000000 6.810809 4.007179 4.853191 5.870489 5.422971 4.805368 3.914953 3.432585 3.453585 2.177358 2.182733 1.097652 2.692177 7.199662 6.229392 8.487104 7.152390 9.545858 8.385652 9.503237 6.571571 6.577344 5.963212 5.963333 5.104391 5.105586 4.345693 2.507883 0.000000 4.740053 2.128788 2.557124 7.034943 6.079476 6.397206 4.643717 4.879568 3.495280 4.074467 2.200108 2.664323 1.110939 4.821938 3.963383 6.125128 4.796061 7.158599 6.064670 7.135191 7.736585 7.742833 6.400811 6.399161 6.851763 6.851731 3.828563 4.753316 2.390608 0.000000 3.248021 2.102112 1.031221 8.679041 7.455797 8.324887 6.226567 6.819671 4.861282 6.244091 3.987361 4.865773 2.521282 2.569961 2.108632 3.901219 2.573497 4.867812 3.889620 4.865603 9.345929 9.350264 7.587685 7.587262 8.846913 8.844167 4.667566 7.013943 4.690831 2.300546 0.000000 2.546271 4.970250 3.978362 11.052769 9.546236 11.247431 8.849762 9.911835 7.511585 9.808157 7.358717 8.610261 6.159454 2.162836 2.650877 1.094877 3.431108 2.189867 3.920217 3.449859 11.522808 11.676371 9.459619 9.271949 11.803602 11.946352 6.721557 10.760987 8.754620 6.469210 4.404369 0.000000 4.029621 3.911643 2.677549 10.455357 9.205999 10.119625 8.028282 8.626460 6.670820 8.017155 5.838668 6.642214 4.416552 2.194934 2.835028 3.450195 1.097126 3.922100 2.166568 3.434603 11.204745 11.011125 9.169867 9.405790 10.729266 10.519664 6.393061 8.727716 6.354488 4.080962 2.119866 4.343366 0.000000 4.938804 7.054131 5.823360 13.458135 11.974795 13.542652 11.177213 12.143839 9.800157 11.874335 9.447705 10.578311 8.105781 3.445769 4.672027 2.173695 3.921579 1.095403 3.440837 2.180454 13.964556 14.078535 11.883757 11.751343 14.086969 14.192574 9.092595 12.750635 10.532016 8.154608 5.883409 2.526000 5.017334 0.000000 5.820767 6.319827 4.994279 12.935734 11.670264 12.584405 10.502838 11.082519 9.136421 10.406609 8.282487 9.012057 6.840107 3.448509 4.754087 3.921122 2.176034 3.441192 1.095523 2.179218 13.666708 13.496342 11.620834 11.822513 13.161875 12.977591 8.819014 11.051019 8.604021 6.391093 4.407389 5.015429 2.487296 4.347150 0.000000 6.173033 7.571453 6.199043 14.268887 12.878374 14.113643 11.867281 12.634559 10.463734 12.120128 9.817512 10.738002 8.369115 3.934822 5.441381 3.441373 3.441708 2.182368 2.179584 1.095617 14.896362 14.866558 12.804317 12.842547 14.670930 14.633209 9.945977 12.867118 10.462480 8.117321 5.879550 4.359040 4.335859 2.513840 2.510493 0.000000 1.2699015 0.1014730 0.0947984 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 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 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= 11628 NPrTT= 59808 LenC2= 9173 LenP2D= 29237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.65D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.630420745812 -840.529208967557 0.101211778255 -840.876038296508 -0.346829328951 -840.901153736148 -0.025115439641 -840.984241406887 -0.083087670739 -840.989873603440 -0.005632196554 -840.990503870004 -0.000630266563 -840.990607303689 -0.000103433686 -840.990625812332 -0.000018508643 -840.990648337812 -0.000022525480 -840.990647725923 0.000000611889 -840.990648641390 -0.000000915467 -840.990648694575 -0.000000053185 -840.990648732471 -0.000000037896 -840.990648735552 -0.000000003081 -840.990648735637 -0.000000000085 -840.990648735663 -0.000000000026 -840.990648735658 0.000000000005 -840.990648736 18 8.376164700492e+02 -4.596911902690e+03 1.598493641769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16079521e-02 1.55200634e+00 5.18995683e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022806192 -0.068330951 -0.018632901 0.000221245 -0.002940425 -0.001300059 0.004901715 -0.009100163 -0.004208378 -0.007829100 -0.005981398 -0.001860045 0.001736507 -0.009306705 -0.003029595 -0.008463933 0.003590430 0.001243432 -0.007100709 0.001213306 0.000431940 -0.003350658 -0.009493881 -0.003131429 0.006515109 -0.005472087 -0.001872963 0.002462482 0.009488872 0.003049972 0.020109040 0.001617398 0.000506440 -0.004841231 0.007626398 0.002595498 -0.017523129 -0.002770255 -0.000761113 -0.010504887 -0.004256199 -0.000144024 0.014920219 0.072066920 0.020667802 -0.000292379 -0.006075634 0.006338059 -0.003835433 0.005153764 -0.005508208 0.005328932 -0.004226996 0.008347018 0.004961648 0.006337047 -0.007311090 0.011184529 0.003667466 0.000205903 -0.000999426 -0.000933951 0.000552744 -0.001040623 -0.000414260 -0.000964710 0.000890319 -0.000806173 -0.000738684 0.000894717 -0.001095241 0.000097884 -0.001215972 0.001079911 0.001177967 -0.001213717 0.001577021 -0.000297111 0.003048100 0.000125795 0.000020024 -0.004022820 0.004719812 0.001568692 0.004090506 0.005161924 0.001665630 0.006549259 0.004006066 0.001165853 0.003135205 0.002239090 0.000921848 -0.001672577 -0.001878037 0.001634985 -0.002367954 0.001069594 -0.002811629 0.002400894 -0.001211462 0.003153823 0.001881762 0.002458305 -0.002994723 0.003848552 0.001094698 0.000221151 0.072066920 0.011332481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.004418437341 -841.004456893648 -0.000038456307 -841.004451564360 0.000005329288 -841.004457498849 -0.000005934489 -841.004457675523 -0.000000176674 -841.004457689479 -0.000000013956 -841.004457691297 -0.000000001818 -841.004457691311 -0.000000000014 -841.004457691341 -0.000000000030 -841.004457691 9 8.367647199258e+02 -4.568657309485e+03 1.584824016734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 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 -18.736208 -14.065062 -14.041475 -10.005960 -9.944931 -9.929559 -9.925451 -9.921090 -9.920721 -9.918083 -9.917736 -9.915301 -9.909867 -9.908907 -9.907329 -9.905502 -9.900000 -9.899053 -9.896491 -9.896343 -0.963905 -0.918397 -0.798894 -0.790424 -0.776053 -0.734421 -0.698459 -0.687966 -0.683909 -0.659243 -0.629304 -0.598977 -0.572063 -0.558449 -0.547274 -0.541682 -0.520727 -0.510541 -0.487897 -0.473556 -0.449255 -0.435469 -0.420274 -0.415296 -0.404283 -0.401243 -0.397586 -0.389207 -0.384692 -0.372219 -0.362816 -0.356578 -0.356033 -0.346958 -0.331618 -0.323373 -0.313897 -0.310663 -0.309229 -0.306938 -0.304035 -0.289498 -0.286921 -0.241927 -0.241294 -0.236994 -0.233675 -0.217660 -0.203502 -0.190156 -0.089689 -0.063082 -0.050748 -0.035281 0.000943 0.013713 0.044630 0.081261 0.086602 0.089971 0.095076 0.097741 0.101578 0.105217 0.121920 0.122242 0.129399 0.134320 0.136673 0.140413 0.151179 0.152217 0.156327 0.160973 0.174913 0.184972 0.195172 0.202911 0.203602 0.210236 0.219168 0.227651 0.241483 0.248350 0.250447 0.254267 0.256200 0.260575 0.264153 0.275586 0.277248 0.278131 0.288547 0.289740 0.292603 0.296798 0.313978 0.318281 0.326974 0.328639 0.336940 0.339609 0.346428 0.349333 0.354060 0.358528 0.370774 0.372455 0.374596 0.381368 0.386126 0.389792 0.391869 0.396331 0.399611 0.409207 0.414786 0.422659 0.423633 0.430026 0.436037 0.438975 0.442437 0.448603 0.449739 0.463467 0.466679 0.473615 0.483435 0.485550 0.494004 0.526668 0.527566 0.532142 0.562267 0.567331 0.574848 0.591216 0.597791 0.611758 0.613416 0.623508 0.639283 0.640352 0.654851 0.681216 0.692068 0.703896 0.724051 0.730568 0.755315 0.762754 0.779283 0.810733 0.841016 0.863132 0.882724 0.902727 0.921599 0.926550 0.940538 0.952257 0.963514 0.966215 0.969473 0.972688 0.995844 1.023401 1.024255 1.033432 1.048208 1.070048 1.082610 1.107705 1.117603 1.130056 1.135834 1.161644 1.167255 1.176475 1.196688 1.232442 1.248182 1.274925 1.301040 1.319027 1.385464 1.442043 1.474000 1.506734 1.540851 1.688958 22.267876 22.299884 22.488138 22.520849 22.542362 22.557668 22.572476 22.589009 22.624942 22.642057 22.645984 22.665379 22.690856 22.699661 22.741718 22.761882 22.805841 31.430877 31.538616 41.556936 29.117373 22.044978 22.046568 15.956844 15.953598 15.954107 15.954990 15.955919 15.956218 15.954770 15.955832 15.954617 15.954145 15.954984 15.953588 15.954851 15.957296 15.953535 15.959077 15.956912 2.232889 2.414415 1.685481 1.487481 1.750119 1.507771 1.637932 1.616089 1.615639 1.582827 1.519475 1.689550 1.575003 1.466224 1.534187 1.559631 1.301497 1.551415 1.257640 1.333835 1.160360 1.440287 0.850094 1.391002 1.336458 1.342807 1.391566 1.356584 1.234757 1.343726 1.341463 2.042307 1.051087 1.182322 1.020649 1.505187 1.365114 1.423625 1.473352 1.404680 1.327230 1.427607 1.223591 1.304168 1.316712 1.416795 1.748702 1.187500 2.381338 1.621989 1.661134 1.636387 1.386535 1.397805 1.725455 1.869107 1.411424 1.561944 1.259147 1.025524 1.590438 1.320055 1.571769 1.416336 1.154408 1.242005 1.279398 1.182184 1.458501 1.072668 1.647764 1.254803 1.320576 1.340927 1.866119 1.284874 1.331565 0.974872 1.055140 1.292536 1.448613 1.638968 0.980678 1.384361 1.329401 1.660869 1.266804 1.303612 1.294805 1.430971 1.480614 1.562408 1.692873 1.735830 1.443153 1.482996 1.251803 1.891742 1.156753 1.423837 1.685463 1.767591 1.231255 2.045025 1.741102 1.874585 1.729167 2.033297 1.421733 1.970325 1.802869 1.765696 1.568675 1.644021 1.989014 1.887259 1.940380 2.005700 1.935944 2.375057 1.550583 2.094753 2.161889 1.935959 2.107206 2.087514 1.729638 2.032747 2.276989 1.761321 2.216281 2.735238 1.609717 2.228671 2.097470 2.065576 2.112422 2.353217 2.221276 2.149042 3.314631 1.992899 2.617720 3.032484 2.106798 2.674167 2.142005 2.676276 2.342072 2.170275 2.340428 2.448909 2.506513 2.599227 2.756194 2.727574 2.640709 2.896529 2.852973 3.095364 2.930349 2.953151 2.950001 3.009512 3.056916 2.974855 2.857543 2.854134 2.562809 3.058914 2.671875 2.773054 2.575973 2.904909 2.700502 2.610505 2.809127 2.569436 2.659866 2.952245 2.738682 2.854494 2.655326 2.770823 2.684706 3.035576 3.298412 2.949903 2.892045 2.894817 3.919986 5.143812 57.411873 57.413578 57.408781 57.414842 57.406137 57.413027 57.401391 57.407760 57.409693 57.394556 57.392628 57.396326 57.383180 57.384140 57.395555 57.381097 57.385187 80.093915 80.046371 105.844881 8.367647199258D+02 PT2987.400S 2018-04-10T03:54:22.000+02:00 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.154070 0.070461 -0.403440 -0.450597 -0.558848 -0.553241 0.275340 0.263372 -0.539660 -0.405210 0.480628 -0.424538 -0.413350 0.258353 0.116528 -0.385317 -0.391334 -0.217313 -0.214818 -0.231516 0.227214 0.227206 0.233785 0.233752 0.230872 0.230845 0.295714 0.245660 0.224719 0.214556 0.295823 0.255543 0.255427 0.236046 0.235657 0.235755 0.00000 -9.92956 -9.92545 -9.92109 -9.92072 -9.91808 -9.91774 -9.91530 -9.90987 -9.90891 -9.90733 -9.90550 -9.90000 -9.89905 -9.89649 -9.89634 -0.96391 -0.91840 -0.79889 -0.79042 -0.77605 -0.73442 -0.69846 -0.68797 -0.68391 -0.65924 -0.62930 -0.59898 -0.57206 -0.55845 -0.54727 -0.54168 -0.52073 -0.51054 -0.48790 -0.47356 -0.44925 -0.43547 -0.42027 -0.41530 -0.40428 -0.40124 -0.39759 -0.38921 -0.38469 -0.37222 -0.36282 -0.35658 -0.35603 -0.34696 -0.33162 -0.32337 -0.31390 -0.31066 -0.30923 -0.30694 -0.30403 -0.28950 -0.28692 -0.24193 -0.24129 -0.23699 -0.23368 -0.21766 -0.20350 -0.19016 -0.08969 -0.06308 -0.05075 -0.03528 0.00094 0.01371 0.04463 0.08126 0.08660 0.08997 0.09508 0.09774 0.10158 0.10522 0.12192 0.12224 0.12940 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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 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 1.13254 0.85915 0.97772 0.85537 1.31321 1.04540 1.01142 0.43654 0.22701 0.36804 1.15989 0.83010 0.90081 0.78145 0.83211 1.16152 0.87061 -0.05383 0.19400 0.26275 1.15922 0.83104 0.83406 0.73367 0.91076 0.99400 1.17849 0.12141 0.18203 0.46888 1.17432 0.81427 0.72383 0.62871 0.86975 0.84854 0.92765 0.12483 0.09628 0.23885 1.17427 0.81420 0.72297 0.65682 0.84798 0.89712 0.92816 0.11066 0.15945 0.24120 1.17427 0.81420 0.72305 0.65387 0.88163 0.86568 0.92418 0.13740 0.13217 0.24126 1.17442 0.81379 0.75737 0.42342 0.92804 0.89359 0.75717 -0.14197 -0.08773 0.21412 1.17444 0.81384 0.75984 0.41822 0.89736 0.92088 0.75374 -0.07001 -0.12302 0.20360 1.17434 0.81393 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74.3700 24.5003 -6.4633 -2.4293 5.3031 7.2542 -1.2710 -7.5000 0.8513 -21.4099 -11463.0254 -1104.9033 -208.4997 -8.1035 40.8523 -47.0552 -5.6053 -47.9689 4.0754 -2265.9772 -2365.9589 -222.6928 -97.4707 -29.2494 -7.9468 0 -841.0044577 8.996E-9 4.822E-5 17.4414733,-5.2152398,-12.2262334,7.1745119,1.4216907,-1.4057088 C01 [X(C17H16N2O1)] -0.0968589 1.7336034 0.1108917 @ 0.000090660 0.000049820 -0.000026980 0.000172288 -0.000058645 -0.000013944 -0.000078677 -0.000036823 0.000002075 -0.000013544 -0.000017288 -0.000020080 0.000006510 -0.000050485 0.000006844 -0.000047583 0.000009331 0.000018552 -0.000026037 0.000060916 -0.000003449 0.000034036 -0.000061646 -0.000010303 -0.000049479 -0.000037642 0.000005496 0.000061508 0.000021252 0.000005445 0.000183661 0.000029202 0.000047658 -0.000090629 0.000025539 0.000016444 -0.000217555 0.000006897 -0.000077725 0.000071871 -0.000110167 0.000032063 -0.000139822 -0.000026702 0.000065084 -0.000088003 0.000090109 -0.000051732 -0.000034478 0.000013458 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AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292342 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15342.inp" -scrdir="/scratch/" chk=000292342-Freq.chk nprocshared=4 mem=3GB #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 000292342 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000048 0.009790 0.002578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.124470e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.0641557111 232 544 232 70 70 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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811281 0.000000 2.349577 1.383240 0.000000 8.590124 6.723832 8.107021 0.000000 7.076620 5.415537 6.786247 1.568982 0.000000 8.825645 6.569350 7.922843 1.569064 2.526671 0.000000 6.404556 4.300341 5.681423 2.453435 1.520964 2.431104 0.000000 7.528824 5.127033 6.457801 2.451108 2.428538 1.519820 1.421809 0.000000 5.086303 2.898231 4.280634 3.831755 2.630301 3.759832 1.404252 2.456759 0.000000 7.560304 4.891286 6.089647 3.838034 3.761405 2.639444 2.455846 1.411440 2.849487 0.000000 5.117023 2.428221 3.676759 4.845460 3.899796 4.340147 2.444052 2.832326 1.425874 2.465968 0.000000 6.471058 3.701004 4.792919 4.834400 4.326251 3.892219 2.817331 2.436580 2.461776 1.411942 1.423948 0.000000 4.120520 1.317932 2.304817 6.243517 5.151794 5.806622 3.798579 4.298725 2.524303 3.794191 1.466817 2.490489 0.000000 2.431959 3.746697 2.448562 10.369992 8.955600 10.312351 7.999328 8.872588 6.597834 8.537475 6.119939 7.228258 4.748025 0.000000 1.260583 2.426477 1.408588 8.902934 7.467825 8.919375 6.564747 7.516562 5.173103 7.313649 4.853687 6.082607 3.603832 1.508417 0.000000 2.881035 4.891362 3.695746 11.321994 9.852967 11.384337 9.020363 9.984573 7.638002 9.740863 7.299042 8.465852 5.981960 1.418965 2.498577 0.000000 3.693884 4.284663 2.928629 10.970868 9.642623 10.743339 8.548416 9.259038 7.156168 8.739221 6.448037 7.369185 5.007391 1.420847 2.582137 2.449217 0.000000 4.278415 6.156047 4.872385 12.691301 11.235417 12.701404 10.361456 11.275425 8.968416 10.947597 8.534954 9.628737 7.159452 2.455057 3.808227 1.409752 2.826186 0.000000 4.864056 5.688897 4.322586 12.381872 11.053964 12.133451 9.956249 10.641644 8.564710 10.070495 7.823094 8.684106 6.371302 2.457460 3.865375 2.825756 1.412399 2.447718 0.000000 5.102061 6.493373 5.127183 13.181170 11.785317 13.047360 10.785492 11.575652 9.381621 11.098814 8.767375 9.728320 7.328596 2.839206 4.345936 2.448461 2.449279 1.415530 1.413893 0.000000 9.126936 7.381693 8.756225 1.103734 2.214417 2.214080 3.211634 3.209217 4.534109 4.540378 5.565155 5.554189 6.939885 10.984184 9.503246 11.862125 11.661685 13.245440 13.069182 13.805822 0.000000 9.168393 7.384045 8.756886 1.103717 2.214699 2.214575 3.215097 3.212949 4.538338 4.545140 5.570205 5.559571 6.944812 10.977341 9.514704 11.940258 11.553669 13.306220 12.962905 13.781032 1.772932 0.000000 6.947443 5.524689 6.851959 2.228907 1.106444 3.290577 2.179109 3.185064 2.978743 4.442840 4.302431 4.881763 5.422864 8.899386 7.418914 9.776732 9.596260 11.154751 10.998936 11.714955 2.958512 2.367962 0.000000 6.895093 5.526069 6.855491 2.229047 1.106440 3.293517 2.179088 3.186572 2.977414 4.443988 4.301769 4.881974 5.422078 8.911374 7.407642 9.684206 9.730056 11.085334 11.127992 11.747726 2.367735 2.956309 1.770851 0.000000 9.460136 7.169636 8.498510 2.229230 3.294255 1.107087 3.190381 2.179967 4.444952 2.988792 4.897958 4.297705 6.343156 10.901891 9.526658 11.951677 11.337260 13.259718 12.712290 13.612207 2.366938 2.955922 4.197297 3.809266 0.000000 9.493144 7.164879 8.491900 2.229000 3.290850 1.107130 3.188054 2.179744 4.442667 2.990264 4.896713 4.298131 6.341383 10.887654 9.530853 12.021895 11.218780 13.313026 12.595632 13.579626 2.958135 2.367309 3.800977 4.196992 1.771515 0.000000 4.242163 2.570557 3.900992 4.379938 2.933936 4.621561 2.190821 3.460789 1.095193 3.944418 2.174253 3.445752 2.732390 6.021955 4.536975 6.949178 6.745229 8.319070 8.151949 8.852418 5.009212 5.013090 3.029235 3.026440 5.328573 5.325806 0.000000 8.573359 5.848742 6.971687 4.369652 4.611835 2.923741 3.453197 2.183695 3.945661 1.096176 3.457815 2.178879 4.668375 9.406216 8.250732 10.641249 9.504927 11.802510 10.793140 11.874058 4.998513 5.003078 5.315987 5.317558 3.018143 3.021531 5.040554 0.000000 6.810809 4.007179 4.853191 5.870488 5.422971 4.805368 3.914953 3.432584 3.453585 2.177358 2.182733 1.097652 2.692177 7.199662 6.229393 8.487104 7.152390 9.545858 8.385652 9.503237 6.571571 6.577344 5.963212 5.963333 5.104391 5.105585 4.345694 2.507882 0.000000 4.740054 2.128787 2.557125 7.034943 6.079476 6.397206 4.643717 4.879567 3.495280 4.074467 2.200108 2.664323 1.110939 4.821938 3.963384 6.125128 4.796062 7.158599 6.064670 7.135191 7.736584 7.742832 6.400810 6.399161 6.851763 6.851731 3.828563 4.753316 2.390608 0.000000 3.248021 2.102112 1.031221 8.679041 7.455796 8.324887 6.226567 6.819670 4.861282 6.244091 3.987361 4.865773 2.521282 2.569961 2.108632 3.901219 2.573497 4.867812 3.889620 4.865603 9.345929 9.350264 7.587685 7.587262 8.846913 8.844167 4.667566 7.013943 4.690831 2.300546 0.000000 2.546270 4.970250 3.978362 11.052768 9.546235 11.247431 8.849762 9.911834 7.511584 9.808157 7.358717 8.610261 6.159454 2.162836 2.650877 1.094877 3.431109 2.189867 3.920217 3.449860 11.522807 11.676371 9.459618 9.271949 11.803602 11.946351 6.721556 10.760987 8.754621 6.469210 4.404369 0.000000 4.029621 3.911643 2.677549 10.455357 9.205999 10.119626 8.028283 8.626460 6.670821 8.017156 5.838668 6.642214 4.416553 2.194934 2.835028 3.450195 1.097126 3.922099 2.166567 3.434603 11.204745 11.011125 9.169866 9.405791 10.729266 10.519664 6.393061 8.727716 6.354488 4.080963 2.119866 4.343366 0.000000 4.938804 7.054131 5.823360 13.458135 11.974795 13.542652 11.177213 12.143839 9.800157 11.874335 9.447705 10.578311 8.105781 3.445769 4.672026 2.173695 3.921579 1.095404 3.440837 2.180455 13.964555 14.078534 11.883757 11.751343 14.086968 14.192574 9.092595 12.750635 10.532016 8.154608 5.883409 2.526001 5.017334 0.000000 5.820767 6.319827 4.994279 12.935734 11.670264 12.584405 10.502839 11.082519 9.136422 10.406610 8.282487 9.012058 6.840107 3.448509 4.754086 3.921122 2.176034 3.441192 1.095523 2.179217 13.666708 13.496342 11.620833 11.822514 13.161875 12.977592 8.819014 11.051019 8.604022 6.391093 4.407389 5.015429 2.487296 4.347150 0.000000 6.173032 7.571453 6.199043 14.268886 12.878374 14.113643 11.867281 12.634559 10.463734 12.120128 9.817512 10.738002 8.369115 3.934822 5.441380 3.441372 3.441707 2.182368 2.179584 1.095616 14.896362 14.866558 12.804316 12.842547 14.670930 14.633208 9.945976 12.867118 10.462480 8.117321 5.879550 4.359040 4.335858 2.513840 2.510493 0.000000 C17H16N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,4,16,17,6,5,12,10,9,13,11,8,14,7,15,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:36O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s2s11;;s1s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2699016 0.1014730 0.0947984 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= 11628 NPrTT= 59808 LenC2= 9173 LenP2D= 29237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.65D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.654021402517 -840.441762644480 0.212258758037 -840.878291169462 -0.436528524982 -840.952075461270 -0.073784291808 -840.997282359741 -0.045206898471 -841.002810414395 -0.005528054654 -841.004157362464 -0.001346948068 -841.004272653785 -0.000115291321 -841.004300429134 -0.000027775349 -841.004462451992 -0.000162022858 -841.004461680316 0.000000771676 -841.004462941651 -0.000001261335 -841.004463023532 -0.000000081880 -841.004463097378 -0.000000073846 -841.004463104721 -0.000000007343 -841.004463104973 -0.000000000252 -841.004463105003 -0.000000000030 -841.004463104999 0.000000000004 -841.004463105 18 8.367646834973e+02 -4.568657297286e+03 1.584823994973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605260. 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= 27028 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= 1.13D-14 1.00D-09 XBig12= 1.07D+03 2.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.53D+02 4.66D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.80D-01 8.89D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.20D-04 1.90D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.22D-08 1.95D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.01D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.80D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.812 10.587 199.088 2.457 5.518 96.361 669.950 55.181 447.204 3.126 15.306 158.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.900S 2018-04-10T04:03:30.000+02:00 -18.73621 -14.06506 -14.04147 -10.00596 -9.94493 -9.92956 -9.92545 -9.92109 -9.92072 -9.91808 -9.91774 -9.91530 -9.90987 -9.90891 -9.90733 -9.90550 -9.90000 -9.89905 -9.89649 -9.89634 -0.96391 -0.91840 -0.79889 -0.79042 -0.77605 -0.73442 -0.69846 -0.68797 -0.68391 -0.65924 -0.62930 -0.59898 -0.57206 -0.55845 -0.54727 -0.54168 -0.52073 -0.51054 -0.48790 -0.47356 -0.44926 -0.43547 -0.42027 -0.41530 -0.40428 -0.40124 -0.39759 -0.38921 -0.38469 -0.37222 -0.36282 -0.35658 -0.35603 -0.34696 -0.33162 -0.32337 -0.31390 -0.31066 -0.30923 -0.30694 -0.30403 -0.28950 -0.28692 -0.24193 -0.24129 -0.23700 -0.23368 -0.21766 -0.20350 -0.19016 -0.08969 -0.06308 -0.05075 -0.03528 0.00094 0.01371 0.04463 0.08126 0.08660 0.08997 0.09508 0.09774 0.10158 0.10522 0.12192 0.12224 0.12940 0.13432 0.13667 0.14041 0.15118 0.15222 0.15633 0.16097 0.17491 0.18497 0.19517 0.20291 0.20360 0.21023 0.21917 0.22765 0.24148 0.24835 0.25044 0.25427 0.25620 0.26057 0.26415 0.27558 0.27725 0.27813 0.28854 0.28974 0.29260 0.29679 0.31398 0.31828 0.32697 0.32864 0.33694 0.33961 0.34643 0.34933 0.35406 0.35853 0.37077 0.37245 0.37460 0.38137 0.38613 0.38979 0.39187 0.39633 0.39961 0.40920 0.41479 0.42266 0.42363 0.43002 0.43604 0.43897 0.44243 0.44860 0.44974 0.46346 0.46668 0.47361 0.48343 0.48555 0.49400 0.52667 0.52757 0.53214 0.56227 0.56733 0.57485 0.59121 0.59779 0.61176 0.61342 0.62351 0.63928 0.64035 0.65487 0.68122 0.69207 0.70389 0.72405 0.73057 0.75531 0.76275 0.77928 0.81073 0.84101 0.86313 0.88272 0.90273 0.92160 0.92655 0.94053 0.95226 0.96351 0.96621 0.96947 0.97268 0.99585 1.02340 1.02425 1.03343 1.04821 1.07005 1.08261 1.10770 1.11759 1.13006 1.13583 1.16164 1.16725 1.17648 1.19669 1.23245 1.24818 1.27493 1.30103 1.31903 1.38547 1.44205 1.47400 1.50673 1.54085 1.68897 22.26787 22.29988 22.48814 22.52085 22.54236 22.55767 22.57247 22.58901 22.62494 22.64206 22.64598 22.66538 22.69086 22.69966 22.74172 22.76188 22.80584 31.43088 31.53862 41.55693 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226387 0.060593 -0.413551 -0.447026 -0.552819 -0.547707 0.267795 0.251104 -0.532506 -0.390492 0.482448 -0.409255 -0.402495 0.258927 0.172130 -0.350396 -0.360509 -0.217807 -0.232309 -0.226007 0.226462 0.226212 0.233534 0.233852 0.230832 0.230724 0.291422 0.239553 0.220257 0.202418 0.286185 0.273753 0.223471 0.233675 0.230426 0.233491 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 O N N C C C C C C C C C C C C C C C C C -0.226387 0.060593 -0.127366 0.005648 -0.085432 -0.086151 0.267795 0.251104 -0.241084 -0.150938 0.482448 -0.188998 -0.200077 0.258927 0.172130 -0.076643 -0.137038 0.015868 -0.001883 0.007484 0.00000 7.69832066e-02 1.73312920e+00 -1.32056688e-01 4.16811839e+02 1.05866644e+01 1.99088311e+02 2.45747088e+00 5.51819975e+00 9.63611132e+01 -128.0753 -5.2031 -0.0006 0.0001 0.0008 2.5994 5.3204 22.3625 33.4056 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 -128.0732 22.3229 33.3234 37.5500 58.5034 96.6866 109.2742 161.3885 184.3482 196.5462 211.9373 230.0274 278.0628 345.8205 357.0256 372.8033 403.4389 413.8203 430.9950 476.2362 490.4179 558.3844 559.9667 606.6042 612.7619 628.3084 669.9921 682.0500 684.0311 703.6359 708.9380 741.0962 775.8462 790.0526 798.0465 824.3692 856.7377 872.8590 895.4115 908.9829 930.0099 934.6368 937.6276 956.3974 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