Gaussian 09 GINC-KIMIK2027 CBGUSER 000178612 EM64L-G09RevD.01 13-Sep-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 179.1157609999999 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-687.inp" -scrdir="/scratch/" chk=000178612.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 000178612 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 32 31 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 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 0 1 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 11 7 9 8 10 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.9661 1.6345 1.6788 1.6793 1.4162 1.469 1.4622 1.4697 1.4624 1.5324 1.5324 1.0982 1.0966 1.0964 1.0965 1.0967 1.0964 1.0953 1.0947 1.0947 1.0953 1.0946 1.0948 1.0926 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 2 2 8 7 7 7 8 8 12 4 4 4 6 6 14 5 5 5 6 6 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 24 24 25 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 11 7 9 9 8 10 10 8 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.6067 117.3676 117.4047 103.2547 103.524 102.9105 117.1559 116.5869 118.7586 110.2233 116.4574 118.8413 110.0715 113.741 109.3265 108.8251 109.3126 108.8288 106.5567 110.367 110.264 110.689 109.953 107.8079 107.6908 110.4773 110.6394 110.2426 107.803 109.9225 107.6838 111.1382 111.5757 110.2395 108.7794 106.7668 108.1754 111.0783 110.4603 111.5294 106.8279 108.7746 108.0035 112.2715 108.0844 110.2324 108.0644 110.0106 108.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 9 9 9 2 2 2 7 7 7 2 2 2 10 10 10 2 2 2 8 8 8 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 7 9 7 9 7 9 8 10 8 10 8 10 24 25 26 6 14 15 6 14 15 18 19 20 18 19 20 6 16 17 6 16 17 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 -173.6257 59.9946 -47.0278 82.0448 -53.6486 -156.0115 68.295 -48.5252 175.7814 -82.1161 53.2556 155.7131 -68.9152 48.4315 -176.1969 -43.1092 -162.2025 79.9185 55.4409 -66.2329 174.7096 -165.2947 73.0314 -46.026 -164.9257 73.4703 -46.7486 56.8083 -64.7957 174.9853 -55.3897 -174.6915 66.3047 165.5418 46.2401 -72.7637 164.2179 45.8617 -74.2585 -57.818 -176.1742 63.7056 -57.919 63.9388 -178.921 64.5691 -173.5732 -56.4329 -179.4156 -57.5578 59.5824 57.9633 178.9676 -63.92 -64.5324 56.4719 173.5843 179.4579 -59.5378 57.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5244 LenP2D= 17172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00178 0.00448 0.00676 0.00854 0.00904 0.01149 0.01736 0.02633 0.03250 0.03654 0.04709 0.05053 0.05596 0.05969 0.07197 0.07225 0.07274 0.07642 0.07671 0.07859 0.08228 0.09272 0.09508 0.10261 0.10281 0.10705 0.10841 0.11528 0.12574 0.13021 0.15227 0.15619 0.15970 0.15999 0.16003 0.16010 0.16121 0.16199 0.16306 0.16739 0.17501 0.18567 0.19722 0.20410 0.21659 0.28461 0.28614 0.30275 0.33454 0.33913 0.34035 0.34062 0.34077 0.34088 0.34151 0.34206 0.34252 0.34270 0.34277 0.34313 0.34395 0.34464 0.34532 0.34982 0.36098 0.36462 0.36743 0.37205 0.39067 0.41656 0.43882 RFO step: Lambda=-1.18759591D-08. 1 2 0.00094458 0.00000051 0.00000046 0.00000019 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 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 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 3.92051 3.30076 3.34367 3.34412 2.79957 2.81274 2.80407 2.81214 2.80387 2.90791 2.90792 2.08813 2.09145 2.10865 2.09164 2.09138 2.10862 2.08843 2.09901 2.08410 2.08853 2.08424 2.09889 2.08803 2.08093 2.08775 1.89494 2.07229 2.07357 1.80594 1.80860 1.77457 2.05936 2.05903 1.98322 1.99194 2.05212 1.98520 1.99395 1.96237 1.90980 1.89680 1.90743 1.89820 1.88776 1.95032 1.94372 1.86066 1.92293 1.91435 1.86893 1.94667 1.86108 1.94345 1.91503 1.92483 1.87002 1.89270 1.96757 1.91529 1.90607 1.89466 1.88637 1.89226 1.91518 1.96829 1.89463 1.90564 1.88664 1.93311 1.82168 1.93277 1.93216 1.91164 1.93129 3.13675 0.91995 -0.92651 1.60664 -0.79370 -2.57654 1.30631 -0.70434 -3.10468 -1.59520 0.80253 2.58514 -1.30031 0.71501 3.11275 -1.02277 -3.10274 1.10168 0.92684 -1.23205 3.01823 -2.95956 1.16474 -0.86817 -2.79764 1.37282 -0.73066 1.05605 -1.05668 3.12302 -0.94981 -3.04020 1.20868 2.93923 0.84885 -1.18546 2.79179 0.72518 -1.37904 -1.06830 -3.13491 1.04405 -1.07257 1.09800 -3.13209 1.05038 -3.06224 -1.00914 3.10829 -1.00433 1.04876 1.08551 -3.13945 -1.08348 -1.03878 1.01944 3.07541 -3.09615 -1.03792 1.01804 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00005 -0.00003 -0.00012 -0.00008 -0.00005 -0.00015 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00025 0.00000 0.00014 0.00005 -0.00005 0.00010 0.00010 0.00040 0.00000 0.00001 0.00038 0.00004 0.00018 -0.00005 0.00005 -0.00001 0.00001 0.00003 -0.00002 0.00012 0.00005 0.00001 -0.00009 -0.00004 -0.00006 0.00001 0.00003 0.00011 -0.00003 -0.00005 -0.00007 0.00001 0.00001 0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00004 0.00007 -0.00001 -0.00010 0.00007 -0.00008 -0.00029 -0.00018 -0.00029 0.00164 0.00115 0.00136 0.00087 0.00136 0.00087 -0.00133 -0.00051 -0.00106 -0.00024 -0.00114 -0.00031 0.00087 0.00092 0.00097 -0.00085 -0.00086 -0.00082 -0.00035 -0.00036 -0.00032 0.00025 0.00026 0.00023 -0.00040 -0.00039 -0.00042 0.00045 0.00047 0.00047 -0.00032 -0.00030 -0.00030 -0.00037 -0.00034 -0.00037 0.00051 0.00054 0.00051 0.00005 0.00013 -0.00001 0.00006 0.00015 0.00000 0.00006 0.00014 -0.00001 0.00012 0.00015 0.00002 0.00009 0.00011 -0.00002 0.00009 0.00012 -0.00001 0.00009 0.00000 -0.00005 -0.00010 0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00003 0.00006 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00015 -0.00017 -0.00020 0.00002 0.00004 0.00002 0.00004 0.00003 0.00005 0.00011 0.00019 0.00017 0.00024 0.00013 0.00021 0.00102 0.00102 0.00104 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00016 -0.00015 -0.00016 -0.00025 -0.00024 -0.00025 0.00002 0.00000 0.00004 0.00007 0.00005 0.00009 0.00014 0.00011 0.00014 0.00014 0.00011 0.00014 0.00013 0.00010 0.00014 0.00003 0.00000 0.00006 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00004 0.00003 0.00000 0.00000 -0.00013 -0.00010 -0.00008 -0.00002 -0.00015 -0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00028 0.00002 0.00011 0.00008 -0.00005 0.00011 0.00009 0.00043 0.00000 -0.00003 0.00035 0.00010 0.00021 -0.00002 0.00006 -0.00005 -0.00001 0.00003 -0.00001 0.00015 0.00000 -0.00001 -0.00007 -0.00003 -0.00004 -0.00005 0.00003 0.00008 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00005 0.00000 -0.00010 0.00008 -0.00008 -0.00044 -0.00035 -0.00049 0.00166 0.00119 0.00138 0.00091 0.00139 0.00092 -0.00122 -0.00032 -0.00089 0.00000 -0.00100 -0.00010 0.00188 0.00195 0.00201 -0.00102 -0.00104 -0.00098 -0.00053 -0.00055 -0.00049 0.00017 0.00018 0.00016 -0.00049 -0.00048 -0.00049 0.00030 0.00032 0.00031 -0.00056 -0.00054 -0.00055 -0.00035 -0.00034 -0.00034 0.00058 0.00059 0.00060 0.00019 0.00024 0.00013 0.00020 0.00025 0.00014 0.00019 0.00025 0.00013 0.00015 0.00015 0.00008 0.00009 0.00009 0.00002 0.00010 0.00010 0.00003 3.92054 3.30076 3.34367 3.34398 2.79947 2.81266 2.80406 2.81200 2.80380 2.90790 2.90793 2.08814 2.09144 2.10866 2.09166 2.09139 2.10862 2.08843 2.09900 2.08409 2.08853 2.08424 2.09889 2.08804 2.08095 2.08775 1.89467 2.07231 2.07368 1.80602 1.80856 1.77468 2.05945 2.05946 1.98322 1.99191 2.05247 1.98530 1.99416 1.96236 1.90986 1.89675 1.90742 1.89824 1.88775 1.95047 1.94372 1.86065 1.92286 1.91432 1.86889 1.94662 1.86111 1.94353 1.91502 1.92482 1.86997 1.89271 1.96757 1.91533 1.90605 1.89464 1.88637 1.89230 1.91518 1.96832 1.89459 1.90562 1.88663 1.93315 1.82173 1.93277 1.93206 1.91172 1.93121 3.13631 0.91960 -0.92699 1.60830 -0.79251 -2.57516 1.30722 -0.70295 -3.10376 -1.59642 0.80221 2.58424 -1.30031 0.71401 3.11264 -1.02088 -3.10079 1.10369 0.92582 -1.23309 3.01724 -2.96009 1.16419 -0.86866 -2.79747 1.37300 -0.73050 1.05556 -1.05716 3.12253 -0.94951 -3.03988 1.20899 2.93867 0.84830 -1.18601 2.79144 0.72484 -1.37938 -1.06772 -3.13432 1.04465 -1.07238 1.09824 -3.13196 1.05058 -3.06198 -1.00900 3.10848 -1.00408 1.04890 1.08566 -3.13930 -1.08340 -1.03869 1.01954 3.07543 -3.09605 -1.03783 1.01807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.004283 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.509531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 11 7 9 8 10 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 2.0746 1.7467 1.7694 1.7696 1.4815 1.4884 1.4839 1.4881 1.4837 1.5388 1.5388 1.105 1.1067 1.1159 1.1068 1.1067 1.1158 1.1051 1.1107 1.1029 1.1052 1.1029 1.1107 1.1049 1.1012 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 7 2 2 8 7 7 7 8 8 12 4 4 4 6 6 14 5 5 5 6 6 16 4 4 4 18 18 19 5 5 5 21 21 22 3 3 3 24 24 25 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 11 7 9 9 8 10 10 8 12 13 12 13 13 6 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.5723 118.7336 118.8069 103.4727 103.6252 101.6752 117.9926 117.9737 113.63 114.1297 117.5779 113.7437 114.2449 112.4356 109.4233 108.6788 109.2877 108.7591 108.1606 111.7452 111.367 106.6077 110.1756 109.6843 107.0819 111.5358 106.6319 111.3514 109.7229 110.2849 107.1441 108.4438 112.7336 109.7379 109.2096 108.5561 108.0813 108.4187 109.7316 112.7749 108.5541 109.1852 108.0966 110.7589 104.3744 110.7395 110.7047 109.5291 110.6548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 9 9 9 2 2 2 7 7 7 2 2 2 10 10 10 2 2 2 8 8 8 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 7 9 7 9 7 9 8 10 8 10 8 10 24 25 26 6 14 15 6 14 15 18 19 20 18 19 20 6 16 17 6 16 17 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 179.7225 52.7095 -53.085 92.0537 -45.4754 -147.6248 74.8461 -40.3557 -177.8848 -91.3982 45.9818 148.1175 -74.5024 40.9671 178.3472 -58.6001 -177.7737 63.1214 53.1038 -70.5914 172.9316 -169.5703 66.7345 -49.7425 -160.2928 78.6567 -41.864 60.5071 -60.5434 178.9359 -54.4202 -174.1906 69.2521 168.4057 48.6354 -67.922 159.9579 41.55 -79.0132 -61.2091 -179.6171 59.8197 -61.4535 62.9109 -179.4555 60.1824 -175.4532 -57.8196 178.0917 -57.5438 60.0897 62.1953 -179.877 -62.0788 -59.5178 58.4099 176.2081 -177.3962 -59.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.1157609999999 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.966073 0.000000 2.966318 1.634497 0.000000 3.117444 1.678809 2.597744 0.000000 3.118447 1.679285 2.602946 2.626438 0.000000 4.439178 3.074666 4.271307 2.464379 2.466585 0.000000 3.825880 2.680255 3.927504 1.468981 2.984753 1.532430 0.000000 3.826067 2.679370 3.930225 2.981824 1.469659 1.532440 2.566637 0.000000 3.582871 2.705274 3.204254 1.462203 4.013871 3.748133 2.404360 4.407830 0.000000 3.582494 2.707046 3.218380 4.014822 1.462448 3.749033 4.409374 2.402893 5.321505 0.000000 4.291991 2.605783 1.416180 3.050409 2.932023 4.321605 4.249919 4.166974 3.746352 3.557254 0.000000 5.122585 3.457270 4.285597 2.745733 2.747647 1.098197 2.160624 2.160455 3.985479 3.988398 3.974548 0.000000 5.216112 4.078251 5.354814 3.403014 3.404840 1.096576 2.152975 2.153031 4.537956 4.537317 5.407096 1.759220 0.000000 3.522640 2.971118 4.434280 2.115582 3.401803 2.167298 1.096414 2.850943 2.767468 4.690722 5.023099 3.067854 2.470075 0.000000 4.792943 3.629535 4.667485 2.120965 3.965114 2.139756 1.096545 3.487133 2.560979 5.411469 4.806712 2.438416 2.450632 1.770656 0.000000 4.793460 3.628954 4.671991 3.962545 2.121078 2.139831 3.487251 1.096722 5.409650 2.559469 4.685164 2.438469 2.450411 3.828165 4.269363 0.000000 3.522580 2.969999 4.436644 3.398722 2.115931 2.166941 2.850352 1.096444 4.690655 2.763068 4.949386 3.067496 2.469798 2.697708 3.827649 1.770744 0.000000 4.653319 3.635277 4.039819 2.119663 4.724031 3.973964 2.644837 4.940131 1.095347 6.109232 4.280597 4.045171 4.635398 3.149887 2.325133 5.862514 5.312160 0.000000 3.337336 3.080882 3.834225 2.124521 4.481225 4.182144 2.714814 4.751525 1.094685 5.721124 4.629497 4.651445 4.836140 2.629811 2.923851 5.817756 4.785130 1.780488 0.000000 3.689602 2.857377 2.790470 2.108059 4.317432 4.545619 3.360385 5.015931 1.094706 5.475892 3.354979 4.656129 5.440779 3.764886 3.574947 5.987705 5.361748 1.757834 1.773222 0.000000 4.654924 3.634750 4.045826 4.723150 2.119089 3.978236 4.943696 2.649579 6.106557 1.095280 4.057897 4.048456 4.640338 5.316655 5.865716 2.331020 3.155288 6.785066 6.586816 6.304660 0.000000 3.675790 2.857290 2.810192 4.322456 2.110902 4.552836 5.021092 3.361833 5.477423 1.094558 3.151691 4.670006 5.445816 5.361174 5.995183 3.579160 3.757772 6.313693 5.930575 5.411215 1.758358 0.000000 3.347163 3.088688 3.858134 4.482392 2.124286 4.173317 4.747482 2.703235 5.724856 1.094838 4.467640 4.645236 4.822891 4.779459 5.813326 2.908867 2.613912 6.589261 5.929579 5.939808 1.780504 1.771298 0.000000 4.633968 2.761806 2.090991 2.583399 3.024521 3.735620 3.635874 3.953446 3.287472 3.983584 1.092615 3.236796 4.781391 4.553878 4.007628 4.480720 4.823874 3.591054 4.291766 3.091558 4.388892 3.848423 4.908272 0.000000 4.997890 3.511760 2.040271 3.871695 4.005593 5.351783 5.161453 5.259871 4.253647 4.505841 1.093491 4.944077 6.431495 5.936162 5.612954 5.763738 6.026176 4.709219 5.151772 3.617962 4.986564 3.928216 5.394489 1.769319 0.000000 4.675705 3.016021 2.066411 3.714125 2.751420 4.424171 4.705786 4.006915 4.651630 3.013618 1.092757 4.021687 5.466920 5.471063 5.344899 4.294990 4.850900 5.193909 5.492926 4.376950 3.296824 2.546548 4.029950 1.790267 1.769192 0.000000 0.8950827 0.8766522 0.7563838 -9.93676 -9.93631 -9.93434 -9.92313 -9.92074 -9.90580 -7.62582 -6.45132 -5.65076 -5.63874 -5.63815 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1.68464 4.67909 4.75161 4.81473 5.16687 5.18341 5.28012 6.36389 7.36303 22.49668 22.53672 22.55426 22.57445 22.59959 22.66569 31.50051 31.52192 41.53258 166.75956 191.54793 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22732 0.97759 1.01005 1.06134 0.92991 1.80497 1.80346 1.78794 0.21062 0.21093 0.21278 0.77222 0.75212 0.56825 0.89688 0.86815 0.37355 0.74220 1.22736 0.95347 1.02651 0.99678 0.41670 1.83104 1.82941 1.83438 0.16577 0.16589 0.16164 0.57019 0.55395 0.65609 0.36808 0.36657 0.31874 1.13227 0.85947 0.92778 0.94016 1.30025 1.15963 1.01287 0.51238 0.40265 0.19123 1.15921 0.83105 0.80639 0.80002 0.94353 0.92857 1.21587 0.15772 0.14489 0.43841 1.15922 0.83105 0.80680 0.80310 0.92979 0.93820 1.21993 0.14344 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-14.6800 -78.3756 -322.3725 -302.7974 -289.7821 -15.4191 -9.0157 2.9020 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 0 179.1157609999999 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.074643 0.000000 3.108600 1.746687 0.000000 3.311242 1.769392 2.760753 0.000000 3.312685 1.769631 2.763838 2.744014 0.000000 4.779121 3.185335 4.370151 2.506085 2.502721 0.000000 4.149040 2.795871 4.080168 1.488440 3.040359 1.538802 0.000000 4.137771 2.790055 4.081811 3.037122 1.488121 1.538806 2.557977 0.000000 3.604027 2.727146 3.347406 1.483852 4.119566 3.845369 2.494606 4.468205 0.000000 3.612889 2.729019 3.348782 4.120463 1.483747 3.841973 4.475401 2.495873 5.383679 0.000000 4.511239 2.770330 1.481466 3.176693 3.184300 4.359554 4.325935 4.336676 3.882009 3.887354 0.000000 5.356999 3.486686 4.252829 2.757689 2.746266 1.104993 2.172514 2.170769 4.082851 4.065534 3.872046 0.000000 5.625721 4.216866 5.473807 3.447396 3.445427 1.106747 2.164176 2.165224 4.642934 4.641875 5.437144 1.791156 0.000000 3.942316 3.141320 4.677988 2.161209 3.469364 2.190312 1.115850 2.840434 2.839010 4.748997 5.185753 3.099726 2.491466 0.000000 5.078705 3.714651 4.759671 2.093398 4.033713 2.177254 1.106846 3.509722 2.630077 5.500090 4.794309 2.491890 2.496154 1.787683 0.000000 5.064765 3.712220 4.770380 4.036629 2.093342 2.177652 3.509940 1.106710 5.499889 2.624281 4.821000 2.494146 2.493805 3.839425 4.337022 0.000000 3.914626 3.122388 4.667388 3.451062 2.160720 2.191704 2.835333 1.115832 4.720848 2.849864 5.186077 3.099790 2.499496 2.661708 3.839236 1.788275 0.000000 4.704901 3.659521 4.113089 2.112060 4.843352 4.088163 2.739585 5.021239 1.105147 6.204033 4.314352 4.172032 4.758868 3.222205 2.405828 5.987196 5.362176 0.000000 3.407689 3.146514 4.065815 2.170127 4.575852 4.273873 2.807915 4.790850 1.110749 5.753797 4.833814 4.747100 4.936922 2.701175 3.003915 5.880641 4.785324 1.806349 0.000000 3.514752 2.789425 2.871215 2.126839 4.388377 4.624697 3.437678 5.052457 1.102857 5.488319 3.503729 4.734209 5.531429 3.828132 3.645817 6.049029 5.368332 1.792591 1.791773 0.000000 4.713570 3.659815 4.112536 4.841541 2.111686 4.081947 5.023770 2.746525 6.202087 1.105201 4.317745 4.147487 4.755757 5.385533 5.980384 2.408395 3.246129 6.920277 6.650246 6.352661 0.000000 3.523456 2.789730 2.870837 4.386868 2.126725 4.620535 5.056828 3.438487 5.486640 1.102934 3.507388 4.717678 5.529417 5.394100 6.045066 3.645244 3.832761 6.352776 5.914399 5.367344 1.792674 0.000000 3.422059 3.152379 4.069453 4.582500 2.170491 4.274272 4.807388 2.804865 5.758411 1.110687 4.840314 4.733797 4.939425 4.825144 5.893723 2.983713 2.710185 6.656291 5.925139 5.919963 1.806068 1.791959 0.000000 4.864770 3.006262 2.139160 2.748013 3.528240 4.021011 3.825823 4.388834 3.330305 4.543484 1.104938 3.443672 5.045560 4.789032 4.067944 4.947992 5.260463 3.517545 4.389813 3.088292 4.962470 4.363958 5.459103 0.000000 5.148245 3.665178 2.053616 4.142259 4.176014 5.456815 5.372841 5.402629 4.609935 4.661771 1.101181 4.926477 6.528849 6.217635 5.781568 5.839092 6.235072 4.999322 5.560158 4.017592 5.058132 4.074720 5.608709 1.814895 0.000000 4.885467 3.042212 2.138804 3.581734 2.797895 4.092067 4.448914 3.897674 4.589510 3.346109 1.104789 3.511298 5.117745 5.328889 4.993602 4.150885 4.851107 5.015900 5.501989 4.396809 3.528461 3.078624 4.407996 1.804879 1.814226 0.000000 0.8581906 0.7918313 0.6988355 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5214 LenP2D= 16907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.61195203975 -1160.69949520281 -0.087543163063 -1160.89187449624 -0.192379293432 -1160.88909285351 0.002781642734 -1160.90029273557 -0.011199882063 -1160.90107429116 -0.000781555583 -1160.90110398462 -0.000029693468 -1160.90110765534 -0.000003670714 -1160.90113453494 -0.000026879607 -1160.90113489585 -0.000000360902 -1160.90113484663 0.000000049214 -1160.90113501527 -0.000000168634 -1160.90113502306 -0.000000007797 -1160.90113502329 -0.000000000225 -1160.90113502333 -0.000000000044 -1160.90113502332 0.000000000010 -1160.90113502 16 1.157830780555e+03 -4.661179380741e+03 1.381941064041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64993669e-01 1.43167708e+00 1.62996162e+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 16 15 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001054813 -0.009586204 -0.048927131 0.001199556 0.001560580 -0.022564882 -0.007395228 -0.045493069 0.000410789 0.041193688 0.019263097 0.023608275 -0.027685285 0.037511902 0.021215020 0.001449353 0.005861774 0.001688570 -0.012522052 0.012495420 0.006645844 0.016319762 0.005043095 0.007412593 -0.002059910 -0.015432826 -0.000250275 -0.005037313 -0.013749378 -0.000588767 -0.005990682 -0.008637288 0.033133313 -0.000810292 -0.002769031 0.004349872 0.001766104 0.006944422 -0.002265111 0.003374426 0.003706774 -0.011577318 0.005474407 -0.004250087 0.002506885 -0.006838162 -0.001124850 0.002216641 -0.000642051 0.004546230 -0.011676035 0.001577830 0.005156666 0.004909674 0.004747688 -0.000248557 -0.010047432 -0.001739633 -0.006201858 -0.000718766 0.000699418 0.005262733 0.004983977 -0.001581565 -0.006602226 -0.000952946 -0.004048032 0.001946149 -0.010085624 0.005128985 0.007158458 0.002894672 0.000675357 -0.007421171 -0.000502708 -0.006201555 0.005059243 0.004180869 0.048927131 0.013375049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.92906911241 -1160.92907781139 -0.000008698980 -1160.92907730319 0.000000508203 -1160.92907793509 -0.000000631902 -1160.92907794408 -0.000000008989 -1160.92907794533 -0.000000001255 -1160.92907794544 -0.000000000103 -1160.92907794547 -0.000000000035 -1160.92907795 8 1.156655014554e+03 -4.594477987500e+03 1.349502308475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.031573 -76.472849 -18.776350 -14.019013 -14.018901 -9.943855 -9.943753 -9.936759 -9.924789 -9.924633 -9.913720 -7.632244 -6.443592 -5.658490 -5.644991 -5.644768 -4.660124 -4.659327 -4.659262 -0.930113 -0.862009 -0.831484 -0.724317 -0.671040 -0.648105 -0.618501 -0.605636 -0.574956 -0.561373 -0.486519 -0.457957 -0.450483 -0.442121 -0.413437 -0.399910 -0.397836 -0.395725 -0.384959 -0.383020 -0.370106 -0.359152 -0.336463 -0.335177 -0.322996 -0.315383 -0.311130 -0.274404 -0.240397 -0.212234 -0.204951 -0.183424 -0.180095 -0.038184 -0.004198 0.017695 0.052947 0.073324 0.083151 0.088910 0.091026 0.100113 0.107732 0.117338 0.117618 0.132479 0.151018 0.155938 0.156407 0.161880 0.164559 0.172079 0.174703 0.192167 0.193839 0.203690 0.204503 0.213504 0.214846 0.236540 0.245504 0.257422 0.267671 0.271875 0.303585 0.308579 0.326563 0.328617 0.334324 0.344536 0.353423 0.370831 0.386778 0.417535 0.425031 0.459869 0.475259 0.479496 0.514841 0.539135 0.558569 0.579404 0.603644 0.605260 0.638848 0.646962 0.686623 0.702144 0.746451 0.760289 0.810714 0.837223 0.872608 0.906677 0.910644 0.923777 0.946058 0.958847 0.973375 0.999824 1.018339 1.037237 1.060219 1.065153 1.069017 1.091591 1.101024 1.122618 1.130665 1.133086 1.141546 1.159426 1.198313 1.241743 1.356385 1.418333 1.438863 1.642801 4.680427 4.713882 4.792626 5.155466 5.179318 5.250062 6.326652 7.316581 22.473905 22.525519 22.539389 22.562555 22.592807 22.647902 31.473118 31.503851 41.497299 166.703211 191.507384 121.096374 106.132813 29.118154 22.048586 22.048564 15.959108 15.959143 15.958909 15.957943 15.957928 15.956900 18.392863 15.607320 17.448567 17.469507 17.469568 14.673898 14.673846 14.672202 2.491590 1.871945 1.846519 1.518588 1.891702 1.496442 1.582455 1.965341 1.570933 1.704457 1.597727 1.390067 1.365035 1.252057 1.044405 1.439917 1.414966 1.411562 1.143382 1.116389 1.062710 1.066563 1.730156 1.306857 1.446690 1.320477 1.439521 2.176734 2.116771 1.713084 1.695606 1.757353 1.777313 3.057220 2.202482 2.254226 2.045352 1.678885 1.153842 1.106955 1.647359 1.451035 1.041053 1.296596 1.349385 1.276473 1.442475 1.130004 1.070705 1.452199 1.233250 1.233908 1.303834 1.116569 1.382858 1.481759 1.513573 1.495876 1.209190 1.704739 1.304227 1.353538 1.335147 1.260620 2.043625 1.480708 2.074345 2.001536 1.584021 1.488279 1.936885 2.614221 2.208747 1.269958 2.524541 2.305810 2.324838 2.277372 2.647309 2.556594 2.179395 2.470411 2.435685 2.514115 2.656411 2.713308 2.655786 2.391801 2.453687 2.442575 2.768239 3.004444 3.005138 2.967684 2.929900 2.736496 2.939390 2.793260 3.053375 2.927127 2.663272 2.644949 2.711194 2.796321 2.598221 2.755853 2.766628 2.640168 2.675743 2.688026 2.611328 2.738314 2.693444 2.625379 3.513022 3.392711 3.707241 5.115760 11.899580 11.509395 11.479735 13.830281 13.845080 13.684121 25.463955 29.524181 57.402387 57.393084 57.391695 57.398934 57.399876 57.378137 80.072407 80.074216 105.847718 431.520886 494.973621 1.156655014554D+03 PT1887.100S 2017-09-13T11:37:23.000+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 S P O N N C C C C C C H H H H H H H 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0.01641 0.00449 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74112 1.22726 0.97851 1.00959 1.07253 0.92252 1.80496 1.80310 1.78546 0.21099 0.21147 0.21380 0.76659 0.74074 0.52256 0.92745 0.89528 0.40935 0.74230 1.22723 0.95537 1.02557 1.00290 0.49607 1.82884 1.82811 1.83131 0.16665 0.16612 0.16344 0.53650 0.53506 0.59687 0.36751 0.34269 0.36193 1.13251 0.85927 0.94600 0.94935 1.29187 1.11824 0.96758 0.52618 0.43745 0.22212 1.15940 0.83095 0.81568 0.82092 0.90848 0.91401 1.18961 0.19553 0.14112 0.45801 1.15940 0.83095 0.81597 0.82133 0.90606 0.91161 1.19410 0.16661 0.16885 0.45680 1.17426 0.81420 0.72396 0.62794 0.85336 0.90960 0.90798 0.03460 0.13734 0.16797 1.17436 0.81425 0.73317 0.62195 0.91585 0.76281 0.94008 0.13987 0.04187 0.20607 1.17436 0.81425 0.73309 0.62267 0.90827 0.77414 0.93682 0.11226 0.07634 0.19963 1.17428 0.81436 0.73446 0.68587 0.82774 0.90165 0.94576 0.11614 0.17643 0.21036 1.17428 0.81437 0.73450 0.68612 0.77103 0.96268 0.94143 0.07633 0.22049 0.20696 1.17438 0.81433 0.74954 0.67031 0.97312 0.97165 0.67783 0.19761 0.19916 0.05319 0.51010 0.26608 0.51051 0.29006 0.51087 0.27384 0.51409 0.25682 0.51409 0.25677 0.51079 0.27301 0.51125 0.26295 0.50830 0.25596 0.50926 0.23648 0.51123 0.26243 0.50923 0.23672 0.50842 0.25608 0.51071 0.25560 0.51194 0.25549 0.51131 0.25621 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 S P O N N C C C C C C H H H H H H H H H H H H H H H -0.243284 0.825554 -0.450578 -0.433707 -0.431681 -0.351218 -0.350285 -0.351823 -0.587062 -0.588194 -0.481114 0.223815 0.199426 0.215292 0.229092 0.229136 0.216198 0.225795 0.235749 0.254261 0.226337 0.254053 0.235501 0.233684 0.232567 0.232485 0.00000 3.74366392e-01 1.65659901e+00 1.54395298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9515 4.2107 3.9243 5.8340 -74.4636 -84.1263 -89.3211 -2.4694 -1.3293 -7.1313 8.1734 -1.4893 -6.6841 -2.4694 -1.3293 -7.1313 12.6963 65.8410 85.8650 8.7631 16.8262 20.8412 3.9682 17.2281 34.5015 3.7656 -976.7598 -1076.8091 -879.4915 -13.2089 -18.3297 -9.6707 -100.1998 -32.3671 -111.0076 -343.5305 -319.0750 -317.7635 -23.7749 -15.8679 2.7847 0 -1160.9290779 8.939E-9 1.388E-5 6.0767239,-1.1072853,-4.9694386,-1.8359729,-0.988272,-5.301913 C01 [X(C6H15N2O1P1S1)] 0.3743664 1.656599 1.543953 @ 0.000001256 -0.000016955 -0.000041584 0.000006775 0.000048809 0.000070055 -0.000024285 0.000003931 -0.000013981 -0.000015067 0.000010969 -0.000008254 0.000019038 -0.000014306 -0.000039897 0.000002721 0.000000564 0.000005881 0.000002431 -0.000018264 0.000015901 -0.000006352 -0.000010621 0.000003991 0.000004124 -0.000003119 -0.000003618 0.000007681 0.000006544 0.000007327 0.000002938 0.000008261 -0.000005656 -0.000003395 -0.000001076 0.000003009 0.000005122 -0.000002978 0.000003554 0.000007179 -0.000000768 0.000005702 0.000000469 -0.000001359 0.000012153 0.000003862 0.000003962 -0.000004000 0.000006928 0.000003111 -0.000000339 -0.000001460 -0.000003813 0.000006228 0.000001233 -0.000002821 0.000006949 -0.000000719 -0.000002150 0.000004880 0.000000235 0.000003729 -0.000008854 -0.000000609 0.000004254 -0.000007645 0.000004782 0.000003194 -0.000006245 -0.000006953 -0.000008890 0.000000412 -0.000006551 -0.000003174 -0.000000122 -0.000011384 -0.000007033 -0.000005849 179.1157609999999 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000178612 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H15N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.1157609999999 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1443.inp" -scrdir="/scratch/" chk=000178612-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 000178612 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 32 31 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 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 0 1 0 2 2 0 0 0 0 0 0 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 (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| 0.000420 0.000082 0.083278 0.019728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.3916072244 156 348 156 52 52 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 26 26 26 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 0 179.1157609999999 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.074642 0.000000 3.108600 1.746687 0.000000 3.311242 1.769391 2.760753 0.000000 3.312685 1.769632 2.763838 2.744014 0.000000 4.779122 3.185336 4.370151 2.506085 2.502722 0.000000 4.149040 2.795871 4.080168 1.488440 3.040359 1.538801 0.000000 4.137771 2.790055 4.081810 3.037122 1.488121 1.538807 2.557976 0.000000 3.604026 2.727146 3.347406 1.483853 4.119566 3.845369 2.494606 4.468205 0.000000 3.612889 2.729019 3.348782 4.120462 1.483746 3.841973 4.475401 2.495872 5.383678 0.000000 4.511239 2.770330 1.481466 3.176692 3.184299 4.359554 4.325935 4.336676 3.882008 3.887354 0.000000 5.356999 3.486686 4.252828 2.757688 2.746266 1.104993 2.172514 2.170770 4.082851 4.065534 3.872045 0.000000 5.625721 4.216867 5.473806 3.447396 3.445427 1.106747 2.164175 2.165225 4.642934 4.641875 5.437144 1.791157 0.000000 3.942316 3.141320 4.677988 2.161210 3.469365 2.190312 1.115851 2.840435 2.839010 4.748997 5.185753 3.099727 2.491466 0.000000 5.078704 3.714651 4.759671 2.093398 4.033713 2.177253 1.106846 3.509722 2.630077 5.500089 4.794308 2.491890 2.496153 1.787682 0.000000 5.064765 3.712220 4.770380 4.036629 2.093342 2.177653 3.509940 1.106710 5.499889 2.624280 4.821000 2.494146 2.493806 3.839426 4.337022 0.000000 3.914627 3.122389 4.667388 3.451063 2.160721 2.191705 2.835333 1.115832 4.720848 2.849863 5.186077 3.099791 2.499496 2.661709 3.839236 1.788275 0.000000 4.704902 3.659521 4.113089 2.112061 4.843352 4.088164 2.739585 5.021240 1.105148 6.204033 4.314352 4.172033 4.758868 3.222205 2.405828 5.987196 5.362177 0.000000 3.407689 3.146514 4.065815 2.170128 4.575852 4.273873 2.807915 4.790849 1.110748 5.753796 4.833813 4.747100 4.936922 2.701175 3.003915 5.880641 4.785324 1.806349 0.000000 3.514752 2.789425 2.871215 2.126839 4.388377 4.624697 3.437678 5.052456 1.102857 5.488319 3.503729 4.734209 5.531429 3.828132 3.645817 6.049029 5.368331 1.792591 1.791772 0.000000 4.713570 3.659815 4.112535 4.841540 2.111685 4.081947 5.023769 2.746525 6.202086 1.105201 4.317744 4.147487 4.755757 5.385533 5.980383 2.408395 3.246128 6.920277 6.650245 6.352660 0.000000 3.523456 2.789730 2.870838 4.386868 2.126726 4.620536 5.056828 3.438487 5.486640 1.102934 3.507389 4.717679 5.529418 5.394100 6.045066 3.645244 3.832761 6.352777 5.914399 5.367344 1.792674 0.000000 3.422060 3.152379 4.069453 4.582500 2.170492 4.274274 4.807389 2.804865 5.758411 1.110687 4.840314 4.733797 4.939425 4.825145 5.893723 2.983713 2.710186 6.656292 5.925139 5.919963 1.806068 1.791959 0.000000 4.864770 3.006262 2.139159 2.748012 3.528240 4.021011 3.825822 4.388834 3.330304 4.543484 1.104938 3.443671 5.045560 4.789031 4.067943 4.947992 5.260463 3.517545 4.389812 3.088292 4.962470 4.363959 5.459103 0.000000 5.148246 3.665179 2.053616 4.142259 4.176014 5.456816 5.372842 5.402629 4.609935 4.661772 1.101182 4.926477 6.528850 6.217636 5.781568 5.839092 6.235073 4.999323 5.560158 4.017593 5.058132 4.074721 5.608710 1.814896 0.000000 4.885467 3.042213 2.138804 3.581734 2.797895 4.092067 4.448914 3.897674 4.589510 3.346109 1.104789 3.511298 5.117745 5.328890 4.993602 4.150885 4.851106 5.015901 5.501989 4.396809 3.528460 3.078625 4.407996 1.804879 1.814227 0.000000 C6H15N2OPS 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 0 179.1157609999999 AuxInfo=1/0/N:9,10,11,6,7,8,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:10.4,11.1/rA:26S1P4ONNCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s4s6;s5s6;s4;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8581907 0.7918313 0.6988356 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= 5460 NPrTT= 25925 LenC2= 5214 LenP2D= 16907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.63736383964 -1160.68943879040 -0.052074950759 -1160.90128817484 -0.211849384446 -1160.89875611785 0.002532056988 -1160.92678995162 -0.028033833769 -1160.92888202675 -0.002092075122 -1160.92893438738 -0.000052360635 -1160.92895132557 -0.000016938187 -1160.92895349256 -0.000002166995 -1160.92911498684 -0.000161494273 -1160.92911545738 -0.000000470543 -1160.92911542148 0.000000035902 -1160.92911548376 -0.000000062281 -1160.92911548873 -0.000000004972 -1160.92911548896 -0.000000000236 -1160.92911548903 -0.000000000062 -1160.92911548902 0.000000000007 -1160.92911548903 -0.000000000011 -1160.92911549 18 1.156654863151e+03 -4.594477949266e+03 1.349502363402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930933. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.68D-15 1.23D-09 XBig12= 1.78D+02 6.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 5.36D+01 1.61D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 2.90D-01 7.59D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 1.82D-04 1.91D-03. 43 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 1.71D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 2.57D-12 3.73D-07. 1 vectors produced by pass 6 Test12= 6.68D-15 1.23D-09 XBig12= 5.06D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.516 -0.037 117.067 -11.428 0.061 119.474 226.195 -0.301 180.352 -50.503 0.327 236.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.300S 2017-09-13T11:48:06.000+02:00 -88.03154 -76.47285 -18.77636 -14.01902 -14.01892 -9.94386 -9.94376 -9.93676 -9.92479 -9.92464 -9.91373 -7.63222 -6.44359 -5.65847 -5.64496 -5.64474 -4.66013 -4.65933 -4.65926 -0.93012 -0.86202 -0.83149 -0.72432 -0.67104 -0.64811 -0.61850 -0.60563 -0.57496 -0.56138 -0.48652 -0.45797 -0.45049 -0.44213 -0.41344 -0.39991 -0.39784 -0.39573 -0.38497 -0.38302 -0.37011 -0.35915 -0.33646 -0.33518 -0.32300 -0.31538 -0.31113 -0.27441 -0.24040 -0.21223 -0.20495 -0.18341 -0.18009 -0.03819 -0.00421 0.01769 0.05294 0.07332 0.08314 0.08891 0.09102 0.10011 0.10771 0.11734 0.11761 0.13247 0.15102 0.15594 0.15641 0.16187 0.16454 0.17207 0.17470 0.19215 0.19383 0.20369 0.20450 0.21351 0.21483 0.23653 0.24550 0.25742 0.26766 0.27186 0.30357 0.30857 0.32656 0.32861 0.33433 0.34453 0.35342 0.37081 0.38678 0.41760 0.42502 0.45985 0.47525 0.47951 0.51481 0.53912 0.55858 0.57937 0.60364 0.60526 0.63882 0.64693 0.68660 0.70207 0.74642 0.76023 0.81070 0.83721 0.87260 0.90667 0.91063 0.92377 0.94606 0.95882 0.97337 0.99983 1.01834 1.03724 1.06024 1.06515 1.06902 1.09161 1.10103 1.12262 1.13066 1.13309 1.14154 1.15943 1.19833 1.24175 1.35638 1.41834 1.43886 1.64279 4.68044 4.71388 4.79261 5.15545 5.17930 5.25009 6.32665 7.31660 22.47390 22.52552 22.53939 22.56255 22.59280 22.64789 31.47311 31.50384 41.49729 166.70321 191.50741 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 S P O N N C C C C C C H H H H H H H H H H H H H H H -0.243395 0.825920 -0.450609 -0.433926 -0.431725 -0.351246 -0.350085 -0.351994 -0.587040 -0.588248 -0.481133 0.223825 0.199426 0.215294 0.229076 0.229163 0.216252 0.225797 0.235731 0.254241 0.226340 0.254059 0.235519 0.233685 0.232579 0.232492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O N N C C C C C C -0.243395 0.825920 -0.450609 -0.433926 -0.431725 0.072006 0.094285 0.093422 0.128730 0.127670 0.217623 0.00000 -2.13709404e+00 1.53070364e-02 8.37530149e-01 1.24516079e+02 -3.65951344e-02 1.17066718e+02 -1.14283578e+01 6.12927814e-02 1.19474420e+02 -5.2179 -0.0022 -0.0022 0.0022 14.7223 16.2928 43.7796 90.7013 102.3018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7591 90.5870 102.2733 105.7960 121.1398 125.8455 143.4264 179.3134 183.5400 205.2102 254.5787 278.4720 287.3243 322.1228 347.9921 383.1754 393.0492 410.3829 487.7563 532.5763 642.1950 649.2228 653.6234 832.2335 885.8322 920.1045 933.8572 949.7745 1031.3635 1058.9211 1082.6867 1102.6246 1111.0362 1121.4008 1125.7349 1129.3973 1146.7465 1168.9953 1200.4398 1212.8600 1268.1703 1270.7780 1348.1621 1360.1864 1371.5677 1410.0042 1432.3291 1434.7240 1443.7026 1446.1602 1461.8885 1462.6925 1469.1848 1473.4154 1479.7216 1483.1386 1488.8914 2904.6119 2908.3550 2944.5576 2945.5894 2979.1200 2999.3988 3018.1573 3025.7360 3041.6643 3042.3115 3070.0319 3078.9154 3094.3881 3095.1767 3117.6145 3.7383 3.2267 1.9985 1.1531 2.7669 2.9496 3.7295 1.1819 1.1768 3.9839 2.9000 2.7533 4.2591 3.4151 2.8568 6.0994 3.1595 5.1477 5.2764 1.9487 6.9337 7.3741 11.0433 2.3181 1.4364 2.6763 2.0996 11.2597 1.9814 3.3171 1.6520 1.2908 1.2407 1.3136 1.4867 1.6041 4.1370 2.2889 1.2606 2.6143 1.4431 1.1666 1.3494 1.4378 1.3805 1.1203 1.1374 1.1442 1.0896 1.0537 1.0513 1.0493 1.0672 1.0561 1.0579 1.0536 1.0721 1.0694 1.0687 1.0412 1.0414 1.0285 1.0649 1.0910 1.0880 1.0931 1.0929 1.1026 1.1046 1.1001 1.1001 1.1037 0.0042 0.0156 0.0123 0.0076 0.0239 0.0275 0.0452 0.0224 0.0234 0.0988 0.1107 0.1258 0.2072 0.2088 0.2038 0.5276 0.2876 0.5108 0.7396 0.3257 1.6848 1.8312 2.7798 0.9459 0.6641 1.3350 1.0788 5.9844 1.2418 2.1915 1.1410 0.9246 0.9024 0.9733 1.1101 1.2055 3.2053 1.8429 1.0703 2.2658 1.3674 1.1099 1.4450 1.5673 1.5301 1.3123 1.3748 1.3877 1.3381 1.2983 1.3238 1.3227 1.3572 1.3508 1.3648 1.3655 1.4003 5.3158 5.3262 5.3191 5.3235 5.3781 5.6448 5.8556 5.8688 5.9585 5.9597 6.1228 6.1693 6.2063 6.2093 6.3203 3.0493 3.3171 0.2057 0.1533 3.5468 0.0707 0.0347 0.1259 0.7762 19.2705 0.1492 12.6917 0.9745 6.5964 1.8321 5.6626 6.0544 0.1564 9.4533 0.4359 44.5325 75.5682 155.6621 39.2904 24.3328 9.9935 37.3346 142.5680 49.7035 76.9184 8.3805 0.3452 0.0502 1.4881 0.4433 14.3299 31.1275 5.9834 3.5419 58.0345 6.9469 6.9631 0.5491 0.0045 8.5606 3.5365 9.8630 10.1843 14.6784 9.7368 12.4119 15.5710 0.1999 26.6088 7.6207 15.5556 9.2941 17.2835 117.3772 116.9663 20.1846 51.8458 12.3253 39.5142 53.6029 16.0316 35.7995 35.6733 33.8775 9.8178 15.1010 17.7344 16 15 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 0.00 0.07 0.01 0.00 -0.03 -0.05 0.00 0.02 0.01 0.00 -0.08 0.01 0.00 -0.08 -0.01 0.00 0.22 -0.06 -0.01 0.11 -0.07 0.01 0.11 -0.01 0.00 -0.17 -0.01 0.00 -0.17 -0.11 0.00 -0.02 0.16 0.00 0.24 -0.07 0.00 0.37 -0.22 -0.02 0.10 -0.02 0.00 0.17 -0.02 0.00 0.19 -0.23 0.01 0.11 0.05 0.01 -0.11 -0.14 -0.01 -0.19 0.05 0.01 -0.29 0.06 -0.01 -0.10 0.05 -0.01 -0.30 -0.14 0.01 -0.19 -0.10 0.01 -0.04 -0.15 -0.03 0.02 -0.14 0.01 -0.06 0.00 0.12 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 -0.02 0.00 0.04 0.02 0.00 0.02 0.00 0.01 -0.01 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