Gaussian 09 GINC-KIMIK2031 CBGUSER 000005343 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.2189999999998 0 1 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10207.inp" -scrdir="/scratch/" chk=000005343.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 2 3 4 8 9 20 9 17 16 17 15 32 33 10 11 12 13 21 14 22 16 23 15 24 15 25 18 19 26 27 28 29 30 31 1.4582 1.4578 1.723 1.7459 1.4382 1.0288 1.3445 1.3466 1.3493 1.3467 1.4106 1.0113 1.0114 1.3951 1.395 1.3747 1.3949 1.0863 1.3949 1.0863 1.3798 1.083 1.3947 1.087 1.3949 1.087 1.492 1.4911 1.095 1.0946 1.0946 1.0944 1.0941 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 16 15 15 32 1 1 10 4 4 5 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 7 7 13 6 6 12 5 5 6 16 16 16 26 26 27 17 17 17 29 29 30 1 1 1 1 1 1 4 4 4 5 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 9 20 20 17 17 32 33 33 10 11 11 5 12 12 13 21 21 14 22 22 16 23 23 15 24 24 15 25 25 13 14 14 12 18 18 6 19 19 26 27 28 27 28 28 29 30 31 30 31 31 118.7984 108.0828 107.7425 109.5474 108.6712 102.8129 118.0735 114.9991 114.0875 114.5476 114.9504 120.0301 120.0302 119.9391 119.9926 120.0102 119.9972 115.8363 119.6204 124.5433 119.9999 121.283 118.7153 119.9917 121.3005 118.7077 115.2554 122.5146 122.2299 120.0 119.3081 120.6918 120.0029 119.2975 120.6996 120.009 119.9827 120.0083 123.753 116.7114 119.5356 126.9503 116.5253 116.5243 111.0675 110.366 110.324 107.9576 107.9548 109.0926 110.1528 109.8642 111.3081 108.8129 108.1849 108.4544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 17 17 9 9 17 17 16 16 32 32 33 33 1 1 11 11 1 1 10 10 4 4 5 5 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 6 6 6 12 12 12 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 9 20 9 20 9 20 10 11 10 11 10 11 5 12 5 12 4 12 6 19 12 18 5 19 13 14 13 14 13 21 13 21 14 22 14 22 16 23 16 23 15 24 15 24 15 25 15 25 6 18 6 18 7 14 7 14 7 13 7 13 26 27 28 26 27 28 29 30 31 29 30 31 165.8031 26.4212 -63.3771 157.241 52.036 -87.3459 -24.0157 155.9787 -153.9572 26.0372 89.9997 -90.0059 67.4871 -112.5021 -152.7763 27.2346 -179.9975 -0.0089 -0.0133 179.9758 0.0067 179.9908 0.0143 -179.9747 -0.1561 179.8846 -179.8819 0.1588 -179.99 -0.4755 0.0156 179.5301 179.9912 0.0457 -0.0144 -179.9599 -179.9851 0.1118 0.0267 -179.8763 -0.0148 179.8931 -179.5418 0.3661 0.0124 -179.9676 179.9594 -0.0206 -0.0254 179.9909 179.878 -0.1057 -179.9464 0.0129 0.147 -179.8937 179.9476 -0.0117 -0.0726 179.9681 0.0538 119.7519 -119.6132 -179.9613 -60.2633 60.3716 -51.3266 68.53 -171.325 128.6636 -111.4798 8.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9675 LenP2D= 31009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.28D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00872 0.00886 0.01034 0.01092 0.01328 0.01552 0.01552 0.01693 0.01818 0.01972 0.02092 0.02139 0.02154 0.02156 0.02157 0.02159 0.02183 0.02207 0.02354 0.02384 0.02404 0.02417 0.03444 0.07305 0.07398 0.07449 0.07509 0.09413 0.10867 0.13657 0.13887 0.15149 0.15911 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16022 0.16101 0.16155 0.16346 0.20038 0.21998 0.22756 0.23158 0.23520 0.23856 0.24906 0.24983 0.25000 0.25003 0.25038 0.25280 0.26853 0.29183 0.31666 0.33308 0.33646 0.34251 0.34275 0.34289 0.34318 0.34347 0.34398 0.35146 0.35163 0.35226 0.35393 0.35607 0.42258 0.42340 0.42765 0.43656 0.45559 0.45731 0.45759 0.46017 0.46423 0.46475 0.46647 0.47155 0.48528 0.52678 0.54114 0.55646 0.56504 0.68494 0.90836 RFO step: Lambda=-6.85756635D-06. 1 2 3 0.00171430 0.00000276 0.00000000 0.00012756 0.00012755 0.00012755 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.08189 3.05715 3.52266 3.51470 2.61877 1.93932 2.58676 2.58373 2.60397 2.58658 2.62357 1.92025 1.92026 2.65848 2.65746 2.69255 2.65408 2.06860 2.65236 2.06585 2.66548 2.06775 2.70180 2.07103 2.70313 2.07106 2.85824 2.85132 2.07951 2.08960 2.08929 2.08726 2.08939 2.07802 2.11379 1.71894 1.89653 1.93456 1.92344 1.85232 2.17203 1.91007 2.11966 2.04141 2.04239 2.11194 2.11113 2.06005 2.05235 2.07863 2.15108 2.04810 2.11197 2.12255 2.06413 2.09791 2.12090 2.06213 2.09380 2.12721 2.04873 2.12213 2.11233 2.10298 2.08995 2.09024 2.10564 2.08888 2.08866 2.10174 2.10107 2.08037 2.11962 2.04032 2.12321 2.19159 2.03839 2.05315 1.90897 1.93933 1.94144 1.89841 1.90195 1.87274 1.92706 1.92303 1.91885 1.87000 1.91847 1.90579 -3.02485 -0.30352 -0.79063 1.93070 1.29778 -2.26408 -0.24754 2.84468 -2.60139 0.49082 1.58614 -1.60483 -0.34001 2.83738 -3.01374 0.16365 -3.10708 -0.00152 0.00987 -3.12100 -0.00455 -3.13677 -0.00688 3.12390 0.00219 -3.13444 3.13128 -0.00535 3.09651 -0.02213 0.00651 -3.11213 -3.09126 0.06089 -0.00200 -3.13303 3.09552 -0.04580 -0.00873 3.13314 -0.00344 -3.13798 3.11488 -0.01965 -0.00558 3.13856 3.12524 -0.01381 0.01185 -3.13956 -3.13001 0.00176 -3.14047 -0.00378 -0.00593 3.13076 -3.13807 0.00842 0.00098 -3.13571 -0.02454 2.07155 -2.12637 3.12645 -1.06065 1.02461 -0.92631 1.13588 -3.04601 2.22513 -1.99586 0.10544 -0.00044 0.00012 0.00128 -0.00034 0.00084 0.00025 -0.00011 0.00002 0.00004 0.00002 0.00025 -0.00002 -0.00003 -0.00004 -0.00010 0.00008 0.00024 -0.00003 0.00017 -0.00001 -0.00003 -0.00007 -0.00023 -0.00003 -0.00016 0.00000 0.00012 0.00004 0.00004 0.00000 -0.00001 0.00005 -0.00011 0.00008 -0.00025 0.00005 0.00000 -0.00009 0.00018 0.00016 -0.00035 0.00001 0.00032 0.00010 -0.00002 -0.00007 -0.00004 0.00011 -0.00015 0.00014 0.00001 -0.00005 0.00015 -0.00010 -0.00003 0.00013 -0.00010 -0.00001 0.00012 -0.00010 0.00007 -0.00006 -0.00001 -0.00004 -0.00003 0.00007 -0.00003 -0.00003 0.00006 -0.00004 -0.00006 0.00010 -0.00002 0.00009 -0.00007 -0.00003 -0.00001 0.00004 0.00009 -0.00003 0.00000 -0.00005 -0.00005 0.00005 0.00007 -0.00006 0.00002 0.00007 -0.00009 0.00001 0.00010 0.00015 -0.00022 -0.00016 0.00004 0.00010 -0.00010 -0.00013 0.00009 0.00007 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00010 0.00003 0.00003 -0.00007 0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00010 0.00008 -0.00014 -0.00005 -0.00007 0.00035 0.00033 0.00115 0.00019 -0.00026 0.00001 -0.00008 -0.00019 0.00003 -0.00011 0.00022 -0.00003 -0.00003 -0.00023 -0.00015 -0.00007 0.00005 -0.00007 0.00001 -0.00008 -0.00031 -0.00015 -0.00022 -0.00008 -0.00023 -0.00004 0.00005 -0.00001 -0.00005 -0.00009 -0.00006 -0.00002 -0.00009 -0.00005 -0.00032 0.00013 0.00014 0.00007 0.00006 -0.00007 0.00046 0.00006 0.00085 -0.00012 -0.00011 -0.00008 -0.00004 0.00012 -0.00020 -0.00016 0.00036 -0.00008 -0.00015 0.00025 -0.00021 0.00034 -0.00014 -0.00023 0.00031 -0.00008 -0.00030 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-0.00008 0.00043 -0.00001 0.00021 -0.00008 -0.00034 -0.00002 -0.00021 0.00000 0.00023 0.00009 0.00015 0.00005 0.00001 0.00011 -0.00021 0.00024 -0.00211 0.00014 0.00019 0.00055 0.00132 -0.00002 -0.00271 -0.00076 -0.00030 0.00042 -0.00005 -0.00036 -0.00023 0.00059 -0.00055 0.00052 -0.00002 0.00000 0.00047 -0.00055 0.00001 0.00052 -0.00053 -0.00001 0.00051 -0.00051 0.00040 -0.00034 -0.00006 -0.00013 -0.00020 0.00033 -0.00007 -0.00020 0.00027 -0.00008 -0.00013 0.00021 -0.00014 0.00028 -0.00014 -0.00009 0.00002 0.00010 0.00033 -0.00024 0.00003 -0.00031 -0.00018 0.00037 0.00013 0.00008 -0.00013 0.00057 -0.00062 -0.00001 0.00773 -0.00145 0.00561 -0.00357 0.00748 -0.00170 -0.00023 -0.00128 0.00136 0.00031 -0.00001 -0.00106 -0.00725 -0.00489 0.00318 0.00554 0.00149 -0.00086 0.00160 -0.00095 0.00051 0.00029 -0.00142 0.00114 -0.00046 -0.00037 0.00002 0.00010 -0.00037 -0.00045 0.00071 0.00063 0.00050 0.00109 -0.00063 -0.00003 -0.00237 -0.00193 0.00008 0.00052 -0.00053 -0.00025 -0.00043 -0.00015 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2.11087 2.06076 2.05161 2.07899 2.15142 2.04803 2.11230 2.12226 2.06394 2.09878 2.12024 2.06189 2.09462 2.12662 2.04883 2.12197 2.11239 2.10277 2.08977 2.09061 2.10553 2.08868 2.08897 2.10155 2.10083 2.08079 2.11971 2.04060 2.12284 2.19153 2.03842 2.05322 1.90946 1.93908 1.94148 1.89798 1.90158 1.87324 1.92726 1.92306 1.91880 1.87078 1.91757 1.90571 -3.02433 -0.30172 -0.79249 1.93013 1.29786 -2.26271 -0.24825 2.84300 -2.60026 0.49098 1.58582 -1.60612 -0.34026 2.83786 -3.01504 0.16308 -3.10768 -0.00284 0.01227 -3.12410 -0.00362 -3.13592 -0.00909 3.12724 0.00176 -3.13486 3.13138 -0.00524 3.09598 -0.02264 0.00699 -3.11163 -3.09062 0.06232 -0.00242 -3.13266 3.09501 -0.04590 -0.00849 3.13379 -0.00382 -3.13800 3.11450 -0.01967 -0.00531 3.13827 3.12471 -0.01490 0.01181 -3.13951 -3.13046 0.00141 -3.14022 -0.00354 -0.00604 3.13063 -3.13827 0.00824 0.00134 -3.13534 -0.02541 2.07030 -2.12712 3.12549 -1.06198 1.02378 -0.92616 1.13716 -3.04483 2.22024 -1.99963 0.10156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001279 0.000155 0.008134 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.939375e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 2 3 4 8 9 20 9 17 16 17 15 32 33 10 11 12 13 21 14 22 16 23 15 24 15 25 18 19 26 27 28 29 30 31 1.6309 1.6178 1.8641 1.8599 1.3858 1.0262 1.3689 1.3673 1.378 1.3688 1.3883 1.0162 1.0162 1.4068 1.4063 1.4248 1.4045 1.0947 1.4036 1.0932 1.4105 1.0942 1.4297 1.0959 1.4304 1.096 1.5125 1.5089 1.1004 1.1058 1.1056 1.1045 1.1057 1.0996 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001 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 2 2 2 3 3 4 1 1 9 9 16 15 15 32 1 1 10 4 4 5 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 7 7 13 6 6 12 5 5 6 16 16 16 26 26 27 17 17 17 29 29 30 1 1 1 1 1 1 4 4 4 5 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 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 9 20 20 17 17 32 33 33 10 11 11 5 12 12 13 21 21 14 22 22 16 23 23 15 24 24 15 25 25 13 14 14 12 18 18 6 19 19 26 27 28 27 28 28 29 30 31 30 31 31 121.1114 98.4879 108.6633 110.8419 110.205 106.1299 124.4479 109.439 121.4473 116.9643 117.0205 121.0052 120.9589 118.0322 117.5912 119.0965 123.2476 117.3475 121.0067 121.613 118.2661 120.2016 121.5188 118.1514 119.9658 121.8799 117.3834 121.5891 121.0275 120.4919 119.745 119.7619 120.6444 119.6843 119.6712 120.4206 120.3823 119.1965 121.445 116.9015 121.6512 125.569 116.7913 117.637 109.3759 111.1152 111.2364 108.771 108.9735 107.3 110.4124 110.1813 109.9419 107.1428 109.92 109.1936 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 17 17 9 9 17 17 16 16 32 32 33 33 1 1 11 11 1 1 10 10 4 4 5 5 8 8 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 6 6 6 12 12 12 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 9 20 9 20 9 20 10 11 10 11 10 11 5 12 5 12 4 12 6 19 12 18 5 19 13 14 13 14 13 21 13 21 14 22 14 22 16 23 16 23 15 24 15 24 15 25 15 25 6 18 6 18 7 14 7 14 7 13 7 13 26 27 28 26 27 28 29 30 31 29 30 -173.3112 -17.3903 -45.2998 110.6211 74.3572 -129.722 -14.1829 162.9882 -149.0489 28.1221 90.8789 -91.9501 -19.4813 162.5701 -172.6747 9.3767 -178.0225 -0.0871 0.5653 -178.8199 -0.2608 -179.7238 -0.3941 178.9865 0.1255 -179.5902 179.4092 -0.3064 177.4172 -1.268 0.3731 -178.3121 -177.1162 3.4889 -0.1143 -179.5092 177.3603 -2.624 -0.5 179.5157 -0.1973 -179.7931 178.4697 -1.1261 -0.3196 179.8261 179.0631 -0.7912 0.679 -179.8835 -179.3366 0.1008 -179.9356 -0.2166 -0.3399 179.3791 -179.7982 0.4826 0.0561 -179.663 -1.406 118.6911 -121.8321 179.1322 -60.7707 58.7061 -53.0738 65.0813 -174.5232 127.4907 -114.3543 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458172 0.000000 1.457829 2.509904 0.000000 1.722983 2.579650 2.602841 0.000000 3.225501 4.552818 3.086609 2.358267 0.000000 5.185027 6.501101 5.276589 4.156452 2.409849 0.000000 5.946258 6.539591 6.560044 6.547793 6.904398 6.807071 0.000000 1.745918 2.593479 2.608285 2.711299 3.743071 5.025864 4.200341 0.000000 2.714681 3.883132 3.205217 1.438221 1.344463 2.718697 6.325301 3.101300 0.000000 2.725726 2.943077 3.851499 3.502201 4.908644 5.908166 3.705273 1.395070 4.012188 0.000000 2.725872 3.846165 2.972973 3.502412 3.624652 4.543587 3.705298 1.394959 3.356221 2.416203 0.000000 3.702180 4.727810 4.422042 2.431593 2.406939 2.406903 5.951434 3.570181 1.374693 4.127350 3.744241 0.000000 4.023901 4.320107 4.989881 4.700305 5.770877 6.319355 2.429573 2.416151 4.921410 1.394862 2.789921 4.753287 0.000000 4.023991 4.979347 4.347883 4.700469 4.727330 5.066907 2.429416 2.416020 4.403114 2.789729 1.394936 4.424742 2.415931 0.000000 4.535657 5.169890 5.189694 5.196794 5.694698 5.942977 1.410602 2.789739 5.085775 2.415819 2.416082 4.885258 1.394686 1.394875 0.000000 4.826551 5.989566 5.290069 3.659551 2.729348 1.349293 6.222609 4.526432 2.326393 5.150971 4.304831 1.379779 5.533137 4.755573 5.353322 0.000000 4.451141 5.820542 4.263430 3.570970 1.346649 1.346699 7.077319 4.622332 2.263935 5.730718 4.178812 2.685014 6.356794 5.003192 6.041934 2.273149 0.000000 6.068505 7.122860 6.669846 4.912461 4.221078 2.420004 6.347009 5.523178 3.709232 5.866757 5.279305 2.481828 5.974425 5.398751 5.749697 1.491990 3.635885 0.000000 5.424854 6.819472 4.861770 4.772513 2.414592 2.414620 8.028309 5.690014 3.626182 6.916772 5.059359 4.176090 7.518223 5.855051 7.052983 3.634044 1.491076 4.833954 0.000000 2.350592 2.699973 3.481085 1.028789 3.215720 4.686907 6.787906 3.177644 2.081983 3.582833 4.164042 2.598742 4.776521 5.226596 5.482210 3.945068 4.314081 4.993382 5.605706 0.000000 2.891484 2.592393 4.201359 3.573744 5.398529 6.541880 4.568106 2.168015 4.374394 1.086344 3.409116 4.505621 2.140527 3.875856 3.391428 5.683694 6.343157 6.375902 7.584844 3.391891 0.000000 2.892048 4.204944 2.630830 3.577678 3.095185 4.164517 4.567896 2.168035 3.244481 3.409187 1.086270 3.867287 3.875989 2.140451 3.391575 4.248858 3.573925 5.386447 4.217062 4.426063 4.321768 0.000000 3.913035 4.665826 4.917058 2.688883 3.387801 3.388459 5.793296 3.651770 2.159460 3.837225 4.086039 1.083028 4.412539 4.630508 4.778006 2.161170 3.768040 2.719828 5.259116 2.459318 4.040441 4.461231 0.000000 4.873172 4.928396 5.941895 5.481740 6.732027 7.186633 2.670441 3.396512 5.781046 2.147449 3.876845 5.486322 1.086982 3.405589 2.162006 6.285850 7.316575 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74090 1.22757 0.97515 1.00608 1.14853 0.41117 1.79841 1.80055 1.79982 0.20837 0.20803 0.20752 0.73322 0.75633 0.75033 0.39838 0.41777 0.28605 1.13255 0.85904 0.95829 1.01797 1.11535 1.13191 1.15675 0.38656 0.38803 0.41269 1.13258 0.85899 0.96312 1.01885 1.20285 1.20483 0.98657 0.41493 0.43476 0.28847 1.15930 0.83084 0.82032 0.85381 1.01631 1.11129 0.95340 0.31398 0.37662 0.20620 1.15974 0.83020 0.89162 0.75273 0.87744 1.09794 0.97378 0.07911 0.18198 0.08246 1.15978 0.83020 0.89710 0.72549 0.95705 1.04879 0.93502 0.25569 0.14838 0.05942 1.15903 0.83141 0.81085 0.76073 1.08566 1.00870 1.05775 0.37476 0.28400 0.32467 1.17417 0.81390 0.73909 0.53561 0.89332 0.86799 0.92813 0.15119 -0.00797 0.10323 1.17436 0.81402 0.77523 0.28073 0.81373 0.87609 0.87928 0.07801 0.02565 0.06462 1.17436 0.81401 0.75379 0.53311 0.83587 0.89700 0.89219 0.08629 0.05746 0.19789 1.17437 0.81399 0.75660 0.52052 0.86511 0.87954 0.87994 0.18070 -0.02667 0.14195 1.17422 0.81400 0.74935 0.48791 0.87281 0.90583 0.90953 0.20282 0.05537 0.23660 1.17427 0.81412 0.74591 0.52629 0.88083 0.89147 0.88681 0.22510 0.13060 0.12366 1.17427 0.81411 0.74542 0.53317 0.86342 0.90379 0.89232 0.13052 0.18538 0.16536 1.17444 0.81405 0.77444 0.29038 0.84242 0.82350 0.90352 -0.01258 -0.02439 -0.12430 1.17442 0.81397 0.77862 0.30025 0.79921 0.92829 0.84204 0.14084 -0.02256 0.01455 1.17443 0.81408 0.78640 0.33628 0.81562 0.85362 0.88262 0.12630 0.23079 0.06217 1.17415 0.81427 0.72690 0.70921 0.93978 0.89118 0.92895 0.22389 0.17087 0.21062 1.17414 0.81427 0.72890 0.69225 0.91832 0.95273 0.88953 0.19425 0.21707 0.16960 0.48541 0.18615 0.51413 0.20959 0.51299 0.20108 0.51507 0.23255 0.51768 0.24532 0.51745 0.24350 0.50929 0.23017 0.51073 0.25582 0.51090 0.25623 0.50885 0.24790 0.50878 0.24622 0.51071 0.24502 0.49668 0.19300 0.49635 0.19158 -2.7097 -8.9902 2.6236 9.7493 -109.5545 -131.5147 -108.0953 17.9997 0.6805 4.6559 6.8337 -15.1265 8.2928 17.9997 0.6805 4.6559 -49.6859 -152.4196 5.6676 -27.9448 -68.2432 7.0244 8.4585 -29.6835 -4.8015 -7.7549 -3562.0502 -2433.7705 -868.8795 336.2519 -82.8395 255.3024 29.4946 29.5506 40.2713 -906.2279 -735.1864 -536.4333 -25.9465 95.2825 31.9582 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630867 0.000000 1.617772 2.829033 0.000000 1.864112 2.651808 2.870195 0.000000 3.120331 4.576030 3.268353 2.353091 0.000000 5.431692 6.732722 5.460097 4.170970 2.433113 0.000000 6.043198 6.721269 6.765789 6.846092 6.513616 8.350546 0.000000 1.859901 2.839062 2.855668 2.976670 3.420842 5.790550 4.184511 0.000000 2.884062 3.989223 3.398922 1.385791 1.368854 2.786188 7.154157 3.662301 0.000000 2.803939 3.067200 4.066032 3.742563 4.576157 6.822177 3.727179 1.406808 4.607885 0.000000 2.824994 4.114185 3.185858 3.773590 3.266323 5.522554 3.727779 1.406269 4.006507 2.475075 0.000000 4.184784 5.045900 4.653979 2.446402 2.438982 2.432329 8.347293 5.033852 1.424836 5.854958 5.382476 0.000000 4.114110 4.454517 5.207892 4.972386 5.403702 7.524915 2.445756 2.413101 5.644520 1.404480 2.843587 6.863557 0.000000 4.126533 5.226388 4.553566 4.995993 4.355687 6.376975 2.445903 2.410412 5.168143 2.840427 1.403570 6.468445 2.466889 0.000000 4.655012 5.382868 5.423484 5.511642 5.325266 7.338316 1.388333 2.796179 5.896941 2.460590 2.462286 7.147823 1.429730 1.430437 0.000000 5.292353 6.338986 5.534955 3.704259 2.792483 1.377961 8.855066 5.930140 2.422486 6.835609 5.986762 1.410511 7.692666 6.954337 7.758357 0.000000 4.476750 5.933799 4.427963 3.590440 1.367250 1.368759 7.204665 4.650259 2.332467 5.780442 4.232170 2.735689 6.443152 5.107191 6.163501 2.342225 0.000000 6.687709 7.591916 6.939104 4.996678 4.304074 2.464245 10.218216 7.388939 3.833194 8.217402 7.484324 2.552696 9.065140 8.411366 9.165900 1.512516 3.714867 0.000000 5.268583 6.848287 4.972470 4.803121 2.450665 2.462957 6.974820 5.095820 3.702280 6.274627 4.266874 4.244380 6.701862 4.882404 6.103608 3.719706 1.508855 4.925340 0.000000 2.408613 2.558078 3.462412 1.026244 3.295319 4.805205 7.582063 3.708094 2.111283 4.236049 4.681134 2.682929 5.530723 5.877726 6.252549 4.075560 4.435175 5.163261 5.736901 0.000000 2.905204 2.572605 4.347799 3.735871 5.086782 7.280838 4.627321 2.174105 4.827140 1.094657 3.456453 5.963443 2.185933 3.934454 3.462520 7.092453 6.358112 8.396957 7.038267 3.963493 0.000000 2.937094 4.450598 2.782628 3.770048 2.771326 4.954461 4.629238 2.169890 3.742322 3.453627 1.093199 5.094097 3.936237 2.187654 3.464845 5.554849 3.605405 7.061639 3.495043 4.743697 4.339666 0.000000 4.549491 5.075784 5.162675 2.724335 3.431443 3.423434 9.003579 5.572070 2.204720 6.234621 6.133080 1.094205 7.321767 7.237575 7.784132 2.185841 3.829869 2.790232 5.338497 2.531263 6.153178 5.944188 0.000000 4.971624 5.031487 6.164041 5.756441 6.379845 8.430871 2.687998 3.410868 6.506138 2.168181 3.939509 7.648320 1.095944 3.460825 2.191080 8.518991 7.414639 9.832819 7.717302 6.189885 2.520621 5.032164 8.011447 0.000000 4.991064 6.209931 5.168101 5.792333 4.752331 6.542145 2.686367 3.408237 5.761982 3.936371 2.166722 7.010873 3.460126 1.095960 2.190746 7.307570 5.257348 8.741855 4.714206 6.732194 5.030363 2.523820 7.873661 4.367357 0.000000 7.431413 8.464791 7.565424 5.836190 4.756682 2.508485 10.562275 7.998810 4.567171 8.882081 7.919015 3.444511 9.632493 8.758468 9.586848 2.145468 3.874794 1.100428 4.817240 6.117391 9.163348 7.423116 3.845163 10.430723 8.961048 0.000000 6.926075 7.723149 7.065250 5.255074 4.825778 3.195945 10.992742 7.868694 4.212441 8.734506 8.049650 2.885150 9.695390 9.087712 9.870154 2.171508 4.361703 1.105770 5.596498 5.278278 8.832723 7.576943 2.865450 10.473165 9.457758 1.793539 0.000000 7.018002 7.774944 7.495214 5.223912 4.830348 3.215819 10.309694 7.633140 4.204946 8.296263 7.841252 2.873575 9.103871 8.695795 9.299697 2.172901 4.379372 1.105604 5.629559 5.276150 8.397449 7.558736 2.843674 9.775580 9.091697 1.795672 1.781065 0.000000 5.209275 6.780207 5.085250 4.938240 2.710167 3.235090 5.980612 4.648826 4.017075 5.721357 3.661340 4.750538 5.951450 4.021482 5.215440 4.394819 2.158506 5.654771 1.104530 5.925776 6.584738 3.045949 5.825512 6.945708 3.761299 5.593815 6.416373 6.216099 0.000000 5.212445 6.827882 4.585646 5.032426 2.789651 3.156256 7.253263 5.182596 4.059107 6.477821 4.285908 4.729909 6.966857 5.002865 6.340147 4.327744 2.156432 5.551679 1.105656 5.968993 7.251180 3.326264 5.799592 8.031258 4.782641 5.473383 6.060379 6.363655 1.778311 0.000000 6.318452 7.874722 6.020353 5.694478 3.364634 2.527930 7.762971 6.152344 4.479084 7.283091 5.312797 4.737636 7.647872 5.812163 6.997232 3.902427 2.148873 4.839350 1.099642 6.574920 8.041522 4.569600 5.810682 8.631836 5.544220 4.488070 5.556483 5.564778 1.804672 1.797532 0.000000 6.621500 7.099482 7.480278 7.401273 7.288487 9.118643 1.016152 4.788484 7.808278 4.056519 4.557383 8.963081 2.660441 3.372725 2.100819 9.534090 8.024296 10.860314 7.884708 8.049935 4.790319 5.524922 9.539928 2.468755 3.700110 11.245475 11.640832 10.869075 6.897409 8.207636 8.662475 0.000000 6.625947 7.460796 7.171100 7.412164 6.774808 8.478685 1.016159 4.786574 7.571730 4.555512 4.054921 8.753353 3.372119 2.659377 2.100359 9.125274 7.314065 10.482931 6.876538 8.221425 5.522356 4.790922 9.494698 3.701624 2.465651 10.729693 11.289786 10.631369 5.829716 7.124634 7.589219 1.742324 0.000000 0.5095392 0.2103369 0.1736737 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9369 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.16248035299 -1231.06641683960 0.096063513394 -1231.55681308622 -0.490396246619 -1231.66193894387 -0.105125857648 -1231.79231225534 -0.130373311473 -1231.80677255580 -0.014460300466 -1231.80981215963 -0.003039603825 -1231.81039005562 -0.000577895996 -1231.81045594093 -0.000065885308 -1231.81045839556 -0.000002454631 -1231.81030261907 0.000155776495 -1231.81030346050 -0.000000841433 -1231.81030320656 0.000000253943 -1231.81030380261 -0.000000596049 -1231.81030382196 -0.000000019358 -1231.81030382348 -0.000000001520 -1231.81030382361 -0.000000000127 -1231.81030382366 -0.000000000046 -1231.81030382363 0.000000000026 -1231.81030382 19 1.228998952618e+03 -6.119898781053e+03 2.044080221707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06606260e+00 -3.53700284e+00 1.03218624e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017547128 -0.083979819 0.018547352 -0.089574264 0.101267695 0.100220720 0.057046414 0.047723589 -0.141792396 0.041727050 -0.022802127 0.030906685 -0.001582321 0.006117149 -0.002871495 0.003963425 -0.008147269 -0.000111847 0.009879052 0.016198639 0.002840981 -0.018350071 -0.035225466 -0.005827479 -0.019065758 0.050940505 0.005558308 -0.005982069 -0.000869277 0.010265593 0.005478049 -0.005517812 -0.009601703 -0.004788002 -0.002364472 0.013350698 -0.003775819 0.011278538 0.014825725 0.013270889 0.005142732 -0.011893591 -0.022576068 -0.039267271 -0.006638954 0.009447175 -0.035685758 0.013675400 0.014204426 0.002884189 -0.027970601 0.003125075 -0.008827304 0.000072748 0.002836912 -0.003130870 -0.007183032 -0.004022351 0.003741232 -0.002613960 -0.000690902 0.006613858 0.002832979 0.003822050 0.005276528 -0.003199062 -0.004232801 -0.001984231 0.004590794 -0.004528058 -0.002045290 0.003162329 0.000594170 -0.003789575 -0.004276771 0.002627586 -0.001100322 -0.003017374 -0.000034083 -0.000825015 0.007747469 -0.006201289 -0.003592164 0.003454903 -0.001811961 0.006094226 -0.003954377 0.004086101 0.006472012 -0.001352389 0.001768062 -0.004270966 0.001513615 -0.003254770 -0.002824294 0.001016301 -0.000952976 -0.003501589 -0.002277569 0.141792396 0.027807652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.89432487873 -1231.89632401028 -0.001999131549 -1231.89626309253 0.000060917751 -1231.89633831931 -0.000075226781 -1231.89634586111 -0.000007541798 -1231.89634814924 -0.000002288131 -1231.89637517676 -0.000027027523 -1231.89637527308 -0.000000096322 -1231.89637519637 0.000000076710 -1231.89637554055 -0.000000344176 -1231.89637555539 -0.000000014841 -1231.89637555745 -0.000000002065 -1231.89637555773 -0.000000000272 -1231.89637555772 0.000000000010 -1231.89637555774 -0.000000000021 -1231.89637556 15 1.226919292038e+03 -5.957946462234e+03 1.965015414089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.308368 -18.765918 -18.761172 -14.042245 -14.033361 -14.000371 -13.992653 -9.997747 -9.978636 -9.973329 -9.959441 -9.950594 -9.933614 -9.930746 -9.924331 -9.923347 -9.919408 -9.895718 -9.887921 -7.898290 -5.917944 -5.916978 -5.915418 -0.979223 -0.913223 -0.881026 -0.867140 -0.855840 -0.799631 -0.793264 -0.731594 -0.705336 -0.701206 -0.662092 -0.656570 -0.632092 -0.586051 -0.583137 -0.561056 -0.544352 -0.505234 -0.497769 -0.493226 -0.484260 -0.459946 -0.436573 -0.423555 -0.419722 -0.413344 -0.405682 -0.399212 -0.390322 -0.386939 -0.375367 -0.370640 -0.365480 -0.352802 -0.348936 -0.344060 -0.336447 -0.327124 -0.305079 -0.298239 -0.264910 -0.252912 -0.249334 -0.246847 -0.242484 -0.239909 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2.877591 3.043823 2.965748 2.888162 2.807054 3.015917 2.793566 2.907128 2.791220 2.696460 3.086975 2.982964 3.057329 2.720119 2.768490 2.563359 2.654021 2.656293 2.801344 2.712330 2.638095 2.713506 2.605598 3.054614 2.659278 3.145524 3.461359 3.420645 4.005391 4.601088 3.376774 4.234375 4.545608 13.861707 13.828951 13.867850 29.751004 57.409338 57.407447 57.410042 57.407898 57.408261 57.406395 57.392900 57.390051 57.387006 57.397121 57.388961 57.383778 80.070975 80.070978 80.072216 80.070729 105.855005 105.852743 495.414511 1.226919292038D+03 PT3429.900S 2017-04-14T05:01:59.000+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 S O O N N N N 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 1.125821 -0.559134 -0.505951 -0.642077 0.073010 -0.016922 -0.697564 -0.198654 0.218286 -0.241987 -0.186054 -0.408445 -0.399068 -0.407763 0.538521 0.230357 -0.082312 -0.789817 -0.751079 0.328436 0.276280 0.285932 0.252377 0.236997 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30837 -18.76592 -18.76117 -14.04225 -14.03336 -14.00037 -13.99265 -9.99775 -9.97864 -9.97333 -9.95944 -9.95059 -9.93361 -9.93075 -9.92433 -9.92335 -9.91941 -9.89572 -9.88792 -7.89829 -5.91794 -5.91698 -5.91542 -0.97922 -0.91322 -0.88103 -0.86714 -0.85584 -0.79963 -0.79326 -0.73159 -0.70534 -0.70121 -0.66209 -0.65657 -0.63209 -0.58605 -0.58314 -0.56106 -0.54435 -0.50523 -0.49777 -0.49323 -0.48426 -0.45995 -0.43657 -0.42355 -0.41972 -0.41334 -0.40568 -0.39921 -0.39032 -0.38694 -0.37537 -0.37064 -0.36548 -0.35280 -0.34894 -0.34406 -0.33645 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22736 0.97803 1.00476 1.14682 0.58132 1.79664 1.79686 1.79656 0.20921 0.20925 0.20838 0.69449 0.69602 0.70274 0.42543 0.46721 0.33060 1.13285 0.85890 0.97853 1.01248 1.11274 1.16083 0.99261 0.44512 0.46541 0.39186 1.13288 0.85886 0.98312 1.01676 1.11537 1.10327 1.03960 0.42916 0.42115 0.39012 1.15938 0.83086 0.82231 0.85535 1.03572 1.05957 0.94181 0.31779 0.37838 0.26097 1.15969 0.83034 0.88102 0.75320 1.03517 0.92563 0.98896 0.22943 0.21382 0.05608 1.15980 0.83025 0.89243 0.74456 1.01916 0.95263 0.94973 0.22787 0.30558 -0.00741 1.15903 0.83141 0.81179 0.75854 1.01811 1.11837 1.01991 0.27511 0.41880 0.27653 1.17438 0.81396 0.74616 0.56930 0.85914 0.84276 0.89355 0.06112 0.12209 0.00894 1.17442 0.81413 0.78215 0.20769 0.84750 0.80098 0.89894 0.02733 0.10191 -0.00131 1.17440 0.81406 0.75645 0.53972 0.87009 0.81576 0.92491 0.00811 0.12532 0.19641 1.17441 0.81401 0.76132 0.52549 0.92970 0.80233 0.87504 0.12896 0.10780 0.02203 1.17427 0.81413 0.74388 0.52445 0.86934 0.85815 0.92442 0.09737 0.19923 0.22957 1.17431 0.81417 0.74519 0.53920 0.90748 0.84949 0.87759 0.19937 0.20755 0.07784 1.17431 0.81416 0.74484 0.54503 0.87550 0.85291 0.90755 0.08040 0.22929 0.19083 1.17447 0.81412 0.77366 0.30608 0.86802 0.78945 0.89000 -0.08900 0.08375 -0.12675 1.17451 0.81404 0.77746 0.33393 0.87293 0.78687 0.86785 0.03095 0.14396 -0.04996 1.17451 0.81414 0.78563 0.34361 0.81734 0.77473 0.92380 0.20356 0.18267 -0.01392 1.17419 0.81430 0.72547 0.72167 0.89242 0.92157 0.92393 0.18106 0.21148 0.21224 1.17418 0.81429 0.72701 0.71108 0.94183 0.93189 0.86538 0.22242 0.22041 0.15111 0.48216 0.17165 0.50693 0.20833 0.50531 0.20781 0.51146 0.25459 0.51342 0.25548 0.51367 0.25527 0.50646 0.23576 0.50621 0.26083 0.50666 0.26351 0.50644 0.26438 0.50467 0.25466 0.50771 0.24153 0.49390 0.19109 0.49386 0.19057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.987266 -0.551335 -0.490315 -0.662135 -0.073325 -0.074604 -0.687593 -0.091392 0.346245 -0.225215 -0.141083 -0.434815 -0.392199 -0.414821 0.516194 0.247461 -0.006070 -0.778336 -0.759605 0.346183 0.284736 0.286880 0.233950 0.231096 0.231065 0.257780 0.232962 0.229831 0.229175 0.240672 0.250766 0.315005 0.315574 0.00000 -1.33033317e+00 -2.36316977e+00 -2.81135568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3814 -6.0066 -0.7146 6.9299 -95.1941 -133.9754 -99.5927 17.9157 18.9570 5.1697 14.3933 -24.3880 9.9947 17.9157 18.9570 5.1697 -117.7872 -42.3568 -56.8032 -5.6921 -66.2050 -29.9064 16.2515 -32.7502 -39.6924 -26.6060 -4550.3884 -1686.8767 -1527.0224 728.8608 -379.0342 420.2384 -225.1883 -497.8065 -143.5900 -1062.7323 -970.0269 -515.2476 28.8568 -106.9931 207.4904 0 -1231.8963756 4.808E-9 2.592E-4 10.7010933,-18.1318845,7.4307911,13.3199181,14.0940681,3.8435446 C01 [X(C12H14N4O2S1)] -1.3303332 -2.3631698 -0.2811356 @ -0.001315129 0.000074976 -0.000671572 0.000274118 -0.000002159 -0.000403022 0.000059982 0.000288803 0.000098146 0.000393762 -0.000291297 0.001079945 -0.000056004 -0.000164534 0.000199999 -0.000131190 -0.000150565 0.000018969 -0.000260676 -0.000248354 -0.000242610 0.000180615 0.000066025 0.000020693 0.000416201 -0.000317543 -0.000522624 0.000325269 0.000292295 0.000201236 0.000046828 0.000289905 0.000230850 0.000146260 -0.000113050 -0.000010064 -0.000226932 -0.000312458 -0.000332779 -0.000264545 -0.000253686 -0.000097921 0.000328550 0.000377151 0.000345961 -0.000064692 0.000027137 -0.000024355 0.000332745 0.000469423 -0.000138821 -0.000015683 0.000029393 0.000153394 -0.000207168 0.000149320 -0.000043376 -0.000178232 0.000133819 0.000218580 -0.000095227 -0.000063887 -0.000034813 -0.000012160 -0.000097311 -0.000059788 -0.000025624 -0.000015965 -0.000064116 0.000036409 0.000033479 0.000027965 0.000024302 0.000049013 -0.000006684 0.000063403 -0.000039214 0.000025983 0.000029546 0.000009409 -0.000061409 0.000004725 -0.000038783 -0.000035247 0.000011353 -0.000137900 -0.000026694 0.000040080 -0.000065624 0.000098381 0.000026808 -0.000084709 -0.000042571 0.000046049 0.000054322 0.000068753 0.000066254 0.000052566 0.000029610 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000005343 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10885.inp" -scrdir="/scratch/" chk=000005343-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 000005343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001366 0.000259 0.090488 0.030110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.576145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.1154238149 226 524 226 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630867 0.000000 1.617772 2.829033 0.000000 1.864112 2.651808 2.870196 0.000000 3.120330 4.576030 3.268352 2.353091 0.000000 5.431692 6.732722 5.460097 4.170969 2.433113 0.000000 6.043198 6.721269 6.765789 6.846092 6.513615 8.350546 0.000000 1.859900 2.839062 2.855667 2.976670 3.420842 5.790550 4.184511 0.000000 2.884062 3.989222 3.398922 1.385791 1.368854 2.786188 7.154156 3.662301 0.000000 2.803939 3.067200 4.066032 3.742563 4.576157 6.822177 3.727179 1.406809 4.607884 0.000000 2.824993 4.114185 3.185858 3.773589 3.266322 5.522554 3.727779 1.406269 4.006506 2.475075 0.000000 4.184784 5.045900 4.653979 2.446402 2.438982 2.432329 8.347293 5.033852 1.424837 5.854958 5.382475 0.000000 4.114110 4.454517 5.207891 4.972385 5.403702 7.524915 2.445756 2.413101 5.644520 1.404480 2.843586 6.863557 0.000000 4.126533 5.226388 4.553566 4.995993 4.355687 6.376975 2.445903 2.410412 5.168143 2.840428 1.403570 6.468445 2.466889 0.000000 4.655011 5.382868 5.423484 5.511642 5.325265 7.338316 1.388333 2.796179 5.896940 2.460590 2.462286 7.147823 1.429730 1.430436 0.000000 5.292353 6.338986 5.534955 3.704259 2.792484 1.377961 8.855066 5.930140 2.422486 6.835608 5.986761 1.410511 7.692666 6.954337 7.758357 0.000000 4.476750 5.933798 4.427962 3.590439 1.367250 1.368759 7.204664 4.650258 2.332467 5.780441 4.232170 2.735689 6.443151 5.107191 6.163501 2.342225 0.000000 6.687709 7.591916 6.939104 4.996678 4.304074 2.464244 10.218215 7.388939 3.833194 8.217401 7.484323 2.552696 9.065140 8.411366 9.165900 1.512516 3.714867 0.000000 5.268582 6.848288 4.972470 4.803121 2.450665 2.462958 6.974820 5.095820 3.702280 6.274626 4.266873 4.244380 6.701862 4.882404 6.103607 3.719706 1.508856 4.925340 0.000000 2.408613 2.558079 3.462412 1.026244 3.295319 4.805204 7.582063 3.708094 2.111283 4.236048 4.681133 2.682928 5.530723 5.877726 6.252549 4.075559 4.435174 5.163261 5.736901 0.000000 2.905204 2.572605 4.347799 3.735871 5.086782 7.280838 4.627321 2.174106 4.827140 1.094658 3.456454 5.963444 2.185933 3.934455 3.462520 7.092453 6.358112 8.396957 7.038267 3.963493 0.000000 2.937094 4.450598 2.782628 3.770048 2.771325 4.954461 4.629237 2.169889 3.742321 3.453627 1.093199 5.094097 3.936236 2.187654 3.464844 5.554848 3.605405 7.061638 3.495043 4.743697 4.339666 0.000000 4.549492 5.075785 5.162676 2.724335 3.431444 3.423434 9.003579 5.572071 2.204721 6.234622 6.133081 1.094205 7.321767 7.237576 7.784132 2.185841 3.829869 2.790231 5.338498 2.531263 6.153179 5.944189 0.000000 4.971624 5.031487 6.164041 5.756441 6.379845 8.430871 2.687998 3.410869 6.506138 2.168181 3.939509 7.648320 1.095944 3.460825 2.191080 8.518991 7.414639 9.832819 7.717302 6.189885 2.520620 5.032164 8.011447 0.000000 4.991064 6.209932 5.168101 5.792333 4.752331 6.542145 2.686367 3.408237 5.761983 3.936372 2.166723 7.010874 3.460125 1.095960 2.190747 7.307570 5.257349 8.741855 4.714205 6.732194 5.030364 2.523821 7.873662 4.367357 0.000000 7.431413 8.464790 7.565424 5.836190 4.756683 2.508485 10.562274 7.998810 4.567172 8.882081 7.919014 3.444511 9.632492 8.758468 9.586848 2.145468 3.874793 1.100428 4.817240 6.117391 9.163349 7.423116 3.845163 10.430723 8.961049 0.000000 6.926074 7.723149 7.065250 5.255073 4.825778 3.195945 10.992741 7.868693 4.212441 8.734505 8.049649 2.885149 9.695389 9.087712 9.870153 2.171508 4.361703 1.105770 5.596498 5.278277 8.832723 7.576942 2.865449 10.473164 9.457758 1.793539 0.000000 7.018001 7.774943 7.495213 5.223911 4.830348 3.215819 10.309693 7.633140 4.204946 8.296262 7.841251 2.873574 9.103870 8.695795 9.299696 2.172901 4.379371 1.105604 5.629559 5.276149 8.397449 7.558736 2.843673 9.775580 9.091697 1.795672 1.781065 0.000000 5.209274 6.780207 5.085249 4.938239 2.710166 3.235090 5.980611 4.648825 4.017074 5.721356 3.661339 4.750537 5.951449 4.021481 5.215439 4.394819 2.158506 5.654771 1.104529 5.925774 6.584737 3.045949 5.825512 6.945707 3.761299 5.593815 6.416373 6.216099 0.000000 5.212445 6.827882 4.585647 5.032426 2.789651 3.156256 7.253263 5.182596 4.059107 6.477821 4.285908 4.729909 6.966857 5.002865 6.340146 4.327743 2.156432 5.551678 1.105656 5.968992 7.251181 3.326265 5.799592 8.031259 4.782642 5.473383 6.060379 6.363654 1.778311 0.000000 6.318452 7.874722 6.020353 5.694478 3.364634 2.527930 7.762971 6.152343 4.479084 7.283090 5.312797 4.737636 7.647871 5.812163 6.997231 3.902426 2.148873 4.839350 1.099642 6.574919 8.041522 4.569600 5.810682 8.631835 5.544220 4.488069 5.556483 5.564778 1.804672 1.797531 0.000000 6.621499 7.099483 7.480278 7.401273 7.288487 9.118643 1.016152 4.788484 7.808278 4.056520 4.557384 8.963081 2.660441 3.372725 2.100820 9.534090 8.024296 10.860314 7.884707 8.049935 4.790319 5.524922 9.539928 2.468756 3.700109 11.245475 11.640832 10.869075 6.897409 8.207636 8.662475 0.000000 6.625947 7.460796 7.171100 7.412164 6.774808 8.478685 1.016159 4.786574 7.571730 4.555512 4.054922 8.753353 3.372119 2.659376 2.100359 9.125274 7.314065 10.482930 6.876537 8.221425 5.522357 4.790922 9.494698 3.701624 2.465651 10.729693 11.289786 10.631369 5.829715 7.124634 7.589219 1.742324 0.000000 C12H14N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:18,19,13,14,10,11,12,16,17,15,8,9,7,6,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:33SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s4s5;s8;s8;s9;s10;s11;s7s13s14;s6s12;s5s6;s16;s17;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5095393 0.2103369 0.1736737 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9369 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1231.20996035389 -1230.75050084410 0.459459509798 -1231.32669114053 -0.576190296436 -1231.51592075107 -0.189229610536 -1231.79605135229 -0.280130601220 -1231.85609392136 -0.060042569075 -1231.89057168753 -0.034477766169 -1231.89520687700 -0.004635189469 -1231.89604022407 -0.000833347068 -1231.89620980773 -0.000169583666 -1231.89621443068 -0.000004622946 -1231.89639648146 -0.000182050777 -1231.89639584595 0.000000635511 -1231.89639695818 -0.000001112235 -1231.89639704435 -0.000000086172 -1231.89639718302 -0.000000138665 -1231.89639719312 -0.000000010098 -1231.89639719475 -0.000000001637 -1231.89639719488 -0.000000000128 -1231.89639719494 -0.000000000062 -1231.89639719 20 1.226919048570e+03 -5.957946060852e+03 1.965015191273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.07D+02 7.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.79D+02 2.42D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D+00 1.28D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.20D-04 2.98D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.42D-07 3.60D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.41D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.96D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.050 -14.306 203.766 -7.489 -18.164 141.783 425.109 -16.839 447.030 -34.359 -66.040 322.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.200S 2017-04-14T05:12:18.000+02:00 -88.30838 -18.76593 -18.76119 -14.04224 -14.03335 -14.00038 -13.99266 -9.99775 -9.97863 -9.97334 -9.95943 -9.95060 -9.93362 -9.93075 -9.92433 -9.92335 -9.91941 -9.89572 -9.88792 -7.89830 -5.91795 -5.91699 -5.91543 -0.97923 -0.91322 -0.88103 -0.86713 -0.85584 -0.79963 -0.79327 -0.73159 -0.70534 -0.70120 -0.66209 -0.65657 -0.63209 -0.58605 -0.58314 -0.56106 -0.54435 -0.50524 -0.49776 -0.49323 -0.48426 -0.45995 -0.43658 -0.42355 -0.41972 -0.41335 -0.40568 -0.39921 -0.39032 -0.38694 -0.37537 -0.37064 -0.36548 -0.35280 -0.34894 -0.34406 -0.33645 -0.32712 -0.30508 -0.29824 -0.26492 -0.25291 -0.24933 -0.24686 -0.24249 -0.23991 -0.23503 -0.21474 -0.20136 -0.19592 -0.09269 -0.06696 -0.06230 -0.05512 -0.04680 -0.01355 0.00982 0.02295 0.04174 0.06810 0.07324 0.08366 0.08766 0.08921 0.10058 0.10714 0.11361 0.13518 0.14144 0.14252 0.14896 0.15499 0.15897 0.16077 0.18181 0.18776 0.18912 0.19772 0.21094 0.21258 0.22186 0.22949 0.24351 0.25037 0.25817 0.26166 0.27134 0.27323 0.27967 0.28243 0.28576 0.30230 0.31428 0.32398 0.32738 0.33433 0.33708 0.34319 0.35115 0.35236 0.36556 0.36952 0.37152 0.37796 0.38159 0.38900 0.39815 0.40295 0.40617 0.41750 0.41898 0.43060 0.43069 0.43689 0.44467 0.45033 0.45587 0.47922 0.48599 0.49530 0.51783 0.52709 0.55106 0.56456 0.57690 0.58355 0.59557 0.60515 0.61238 0.62281 0.63436 0.64279 0.65170 0.66469 0.67506 0.68265 0.71734 0.72778 0.72929 0.75982 0.77712 0.78615 0.80202 0.81292 0.82443 0.84908 0.87758 0.87963 0.88694 0.89749 0.90569 0.91565 0.93128 0.94199 0.95547 0.98340 0.99472 1.00492 1.02172 1.03561 1.04937 1.05960 1.07614 1.10143 1.11171 1.14600 1.16372 1.19501 1.22391 1.23200 1.27950 1.29824 1.32591 1.33889 1.38170 1.40434 1.43393 1.45698 1.50472 1.59809 5.06558 5.09460 5.14777 7.39448 22.25856 22.35307 22.45740 22.51536 22.51879 22.55783 22.61106 22.62466 22.63801 22.68936 22.69806 22.75955 31.46850 31.48575 31.52861 31.56419 41.43651 41.45681 191.63558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.987052 -0.551285 -0.490255 -0.662112 -0.073307 -0.074604 -0.687645 -0.091524 0.346333 -0.225109 -0.141003 -0.434798 -0.392168 -0.414968 0.516329 0.247661 -0.006267 -0.778422 -0.759567 0.346170 0.284766 0.286840 0.233917 0.231097 0.231099 0.257790 0.232956 0.229835 0.229177 0.240676 0.250766 0.314997 0.315571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N C C C C C C C C C C C C 0.987052 -0.551285 -0.490255 -0.315942 -0.073307 -0.074604 -0.057077 -0.091524 0.346333 0.059657 0.145837 -0.200880 -0.161071 -0.183870 0.516329 0.247661 -0.006267 -0.057841 -0.038947 0.00000 1.10700126e+00 -1.82659707e+00 -1.69425938e+00 2.57049820e+02 -1.43056674e+01 2.03766068e+02 -7.48875610e+00 -1.81635022e+01 1.41783222e+02 -84.0807 -7.5750 -5.9586 -0.0017 0.0005 0.0015 4.5992 19.7392 30.3456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.0535 19.5003 30.2983 52.8155 69.1209 77.4925 83.1705 133.6153 142.6245 166.4879 188.5832 209.8747 218.5015 228.8747 247.5120 281.5838 292.2512 323.6338 386.8423 403.4967 410.0642 412.7472 413.4694 432.3481 448.3859 471.3582 518.2985 533.1861 555.7690 571.3289 598.6403 622.1559 628.8663 647.9049 681.4962 718.9280 764.1532 799.6603 809.5576 814.0769 833.1897 861.6420 919.7982 926.1639 946.1244 951.3501 963.9395 975.0134 979.9238 1022.3026 1022.4929 1043.7202 1050.2812 1057.5454 1067.3205 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