Gaussian 09 GINC-KIMIK2029 CBGUSER 000281235 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.06146099999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7604.inp" -scrdir="/scratch/" chk=000281235.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281235 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 8 9 10 11 6 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5038 1.7636 1.7866 1.8926 1.4859 1.4889 1.4927 1.4932 1.5212 1.5241 1.1206 1.0985 1.104 1.0989 1.0977 1.1008 1.1013 1.1109 1.103 1.1045 1.1113 1.1046 1.1014 1.1037 1.1048 1.105 1.1044 1.1055 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 8 1 1 10 1 1 1 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 9 10 11 11 6 7 12 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.6685 112.8457 113.7844 107.598 105.5551 104.8171 116.136 111.8631 112.6194 110.9546 110.3109 110.6666 112.4119 106.2765 107.2836 112.6174 109.2393 108.8055 110.4711 112.563 112.82 106.4094 107.0008 107.2075 110.7296 112.8362 112.4988 106.596 106.6075 107.1893 109.5079 115.5861 109.0458 108.1042 106.6084 107.6112 110.5415 108.3639 115.1917 106.5938 108.0044 107.7787 110.0692 115.319 109.2036 108.8519 105.9837 106.9685 109.3702 115.2183 109.9021 107.0947 106.144 108.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 8 9 8 9 10 11 10 11 10 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 159.5404 28.355 35.1865 -95.999 -76.3308 152.4838 65.9177 -57.0881 -170.4427 66.5515 -58.4239 178.5703 -171.1645 65.2087 -51.0576 66.0478 -57.5789 -173.8452 -47.4217 -171.0485 72.6852 58.0469 -64.3071 174.3487 -171.1234 66.5226 -54.8215 -40.4576 -156.9274 82.2961 -173.409 70.1212 -50.6553 66.3295 -57.2719 -177.714 -170.8702 65.5285 -54.9137 176.9496 56.2864 -66.8993 53.7759 -66.8873 169.927 -179.0322 -60.2392 61.2535 -59.0157 59.7773 -178.73 61.9998 -179.2072 -57.7145 -176.4477 64.1633 -57.2695 60.0539 -59.3351 179.2321 -61.2092 179.4018 57.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5727 LenP2D= 19016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.33D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00296 0.00401 0.00449 0.00485 0.00510 0.00569 0.00769 0.01093 0.01356 0.01690 0.03887 0.04430 0.05414 0.05454 0.05594 0.05726 0.05787 0.06692 0.06824 0.06975 0.07001 0.07100 0.07220 0.07301 0.07336 0.07366 0.07782 0.09915 0.15300 0.15531 0.15642 0.15796 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16026 0.16051 0.16096 0.16172 0.16321 0.16604 0.17263 0.17727 0.18738 0.19382 0.19964 0.21556 0.23103 0.24649 0.25575 0.27471 0.28257 0.30101 0.31095 0.32045 0.32467 0.32833 0.32977 0.33052 0.33133 0.33143 0.33159 0.33190 0.33209 0.33250 0.33356 0.33423 0.33485 0.33498 0.33549 0.33626 0.33680 0.33874 0.33933 0.34138 0.34405 0.35513 0.55304 RFO step: Lambda=-4.74483706D-07. 1 2 3 0.00242555 0.00000404 0.00000000 0.00000301 0.00000120 0.00000120 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.04584 3.31582 3.35494 3.61105 2.77180 2.77787 2.79175 2.79725 2.91224 2.92093 2.09254 2.09112 2.08724 2.08683 2.08960 2.09023 2.08562 2.08326 2.09958 2.09995 2.08562 2.09795 2.09841 2.08257 2.10161 2.09156 2.09178 2.09962 2.08400 1.91245 2.07412 1.93903 1.77025 1.92232 1.83610 2.16964 2.07680 2.03656 2.08778 2.02832 1.97038 1.98248 1.86559 1.82966 1.96268 1.92554 1.89086 1.91409 1.93140 1.96601 1.87670 1.88757 1.88536 1.91553 1.93414 1.93854 1.88508 1.89939 1.88993 1.92184 1.92679 1.95215 1.88305 1.90143 1.87669 1.89965 1.94523 1.93311 1.90654 1.89068 1.88774 1.93872 1.96895 1.89819 1.89223 1.87715 1.88574 1.90816 1.96174 1.91479 1.89488 1.89510 1.88794 2.91592 -0.20476 0.70890 -2.41178 -1.22917 1.93334 1.38742 -1.07608 -2.79962 1.02007 -0.79652 3.02316 3.05646 0.88145 -1.12340 0.93411 -1.24091 3.03743 -0.96067 -3.13569 1.14265 -0.10956 -2.18696 2.00730 3.01156 0.93416 -1.15477 0.04280 -2.06102 2.11959 -3.07946 1.09991 -1.00267 0.73769 -1.39107 2.80033 -3.06112 1.09331 -0.99847 -2.65787 1.51982 -0.58145 1.11721 -0.98828 -3.08955 3.09727 -1.11835 0.99414 -1.06419 1.00338 3.11587 1.04892 3.11649 -1.05421 -3.03766 1.16502 -0.93655 1.05848 -1.02203 -3.12360 -1.07438 3.12830 1.02672 0.00006 -0.00014 0.00011 0.00006 -0.00004 -0.00009 0.00002 0.00006 0.00005 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00007 0.00004 0.00006 0.00006 -0.00012 -0.00002 0.00001 0.00000 0.00008 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00007 0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00014 -0.00046 -0.00025 0.00000 -0.00014 -0.00024 -0.00001 0.00010 0.00005 0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00006 0.00009 0.00006 0.00007 -0.00003 -0.00001 0.00006 -0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00007 0.00006 -0.00022 0.00002 0.00033 -0.00021 0.00005 0.00010 -0.00010 -0.00011 -0.00008 0.00002 -0.00007 -0.00024 0.00024 0.00005 0.00006 -0.00003 0.00018 -0.00003 -0.00003 -0.00009 -0.00012 0.00007 0.00007 0.00004 -0.00003 -0.00008 -0.00007 0.00005 0.00020 -0.00012 0.00031 -0.00038 0.00015 -0.00019 -0.00004 0.00010 0.00022 -0.00003 -0.00012 -0.00013 -0.00009 0.00011 -0.00007 0.00000 0.00005 0.00000 -0.00003 0.00028 -0.00012 -0.00006 0.00005 -0.00013 0.00097 -0.00067 0.00085 -0.00079 0.00095 -0.00068 -0.00082 -0.00056 -0.00068 -0.00042 -0.00039 -0.00013 -0.00127 -0.00111 -0.00107 -0.00143 -0.00126 -0.00123 -0.00149 -0.00133 -0.00130 -0.00239 -0.00197 -0.00185 -0.00079 -0.00036 -0.00025 0.00159 0.00160 0.00155 0.00008 0.00008 0.00003 -0.00072 -0.00074 -0.00076 -0.00101 -0.00102 -0.00105 0.00010 0.00002 0.00008 0.00039 0.00031 0.00037 -0.00002 -0.00003 0.00002 -0.00035 -0.00036 -0.00031 -0.00032 -0.00033 -0.00028 0.00023 0.00025 0.00017 0.00045 0.00048 0.00040 0.00037 0.00040 0.00032 0.00010 -0.00049 0.00061 0.00022 -0.00009 -0.00011 0.00020 0.00020 -0.00011 0.00007 -0.00014 0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00000 0.00010 0.00010 -0.00005 0.00006 0.00008 -0.00006 -0.00009 -0.00013 0.00003 -0.00004 -0.00005 0.00001 -0.00017 -0.00023 -0.00037 -0.00006 0.00047 0.00047 -0.00002 0.00021 -0.00015 -0.00054 -0.00017 -0.00028 0.00031 0.00011 0.00004 0.00013 -0.00028 -0.00034 0.00011 0.00024 -0.00022 -0.00008 -0.00008 0.00002 0.00026 0.00013 -0.00025 -0.00013 -0.00005 0.00004 -0.00011 0.00027 0.00015 -0.00035 0.00017 -0.00014 0.00024 0.00044 -0.00036 -0.00027 0.00004 -0.00011 -0.00014 -0.00031 0.00022 0.00000 0.00005 0.00020 0.00005 -0.00034 -0.00001 0.00005 0.00009 0.00018 0.00275 0.00005 0.00315 0.00044 0.00248 -0.00022 -0.00283 -0.00124 -0.00322 -0.00163 -0.00257 -0.00098 0.00216 0.00170 0.00202 0.00231 0.00184 0.00216 0.00196 0.00150 0.00182 -0.00446 -0.00412 -0.00423 -0.00181 -0.00147 -0.00157 0.00132 0.00122 0.00131 -0.00118 -0.00128 -0.00119 0.00170 0.00202 0.00182 0.00020 0.00052 0.00032 -0.00234 -0.00222 -0.00221 -0.00075 -0.00063 -0.00062 -0.00247 -0.00235 -0.00231 -0.00198 -0.00186 -0.00182 -0.00253 -0.00241 -0.00236 0.00104 0.00096 0.00099 0.00047 0.00039 0.00042 0.00098 0.00089 0.00093 0.00024 -0.00096 0.00035 0.00022 -0.00024 -0.00034 0.00019 0.00031 -0.00006 0.00013 -0.00009 0.00000 -0.00009 -0.00006 -0.00002 -0.00002 -0.00001 0.00005 0.00019 0.00001 0.00013 0.00005 -0.00007 -0.00003 -0.00017 0.00000 -0.00008 -0.00004 0.00004 -0.00011 -0.00017 -0.00059 -0.00004 0.00080 0.00026 0.00002 0.00030 -0.00026 -0.00066 -0.00025 -0.00026 0.00024 -0.00013 0.00028 0.00018 -0.00022 -0.00037 0.00030 0.00021 -0.00025 -0.00016 -0.00019 0.00009 0.00034 0.00017 -0.00027 -0.00022 -0.00012 0.00009 0.00009 0.00015 0.00046 -0.00074 0.00032 -0.00033 0.00020 0.00053 -0.00014 -0.00030 -0.00008 -0.00023 -0.00022 -0.00020 0.00015 0.00000 0.00009 0.00020 0.00003 -0.00006 -0.00013 -0.00001 0.00014 0.00004 0.00372 -0.00062 0.00400 -0.00034 0.00343 -0.00091 -0.00365 -0.00179 -0.00391 -0.00205 -0.00296 -0.00110 0.00090 0.00060 0.00095 0.00088 0.00058 0.00093 0.00048 0.00017 0.00052 -0.00686 -0.00609 -0.00608 -0.00260 -0.00183 -0.00182 0.00291 0.00282 0.00285 -0.00110 -0.00119 -0.00116 0.00098 0.00129 0.00105 -0.00081 -0.00050 -0.00073 -0.00224 -0.00220 -0.00213 -0.00036 -0.00032 -0.00025 -0.00249 -0.00238 -0.00229 -0.00234 -0.00223 -0.00213 -0.00285 -0.00274 -0.00264 0.00126 0.00121 0.00116 0.00092 0.00087 0.00082 0.00135 0.00129 0.00125 3.04608 3.31486 3.35529 3.61126 2.77156 2.77753 2.79195 2.79756 2.91219 2.92105 2.09246 2.09112 2.08714 2.08677 2.08958 2.09021 2.08561 2.08331 2.09977 2.09996 2.08575 2.09800 2.09834 2.08254 2.10145 2.09155 2.09170 2.09958 2.08404 1.91234 2.07395 1.93844 1.77021 1.92312 1.83637 2.16967 2.07710 2.03630 2.08713 2.02807 1.97012 1.98272 1.86547 1.82994 1.96286 1.92532 1.89048 1.91438 1.93160 1.96575 1.87654 1.88737 1.88545 1.91587 1.93431 1.93827 1.88486 1.89928 1.89002 1.92192 1.92694 1.95261 1.88231 1.90175 1.87637 1.89984 1.94577 1.93298 1.90624 1.89060 1.88751 1.93849 1.96875 1.89834 1.89223 1.87725 1.88594 1.90819 1.96168 1.91466 1.89487 1.89523 1.88799 2.91964 -0.20538 0.71290 -2.41212 -1.22574 1.93243 1.38377 -1.07788 -2.80352 1.01801 -0.79948 3.02206 3.05736 0.88204 -1.12245 0.93499 -1.24033 3.03836 -0.96020 -3.13552 1.14317 -0.11641 -2.19305 2.00122 3.00896 0.93233 -1.15659 0.04571 -2.05820 2.12244 -3.08056 1.09871 -1.00384 0.73867 -1.38978 2.80139 -3.06193 1.09281 -0.99920 -2.66011 1.51762 -0.58358 1.11685 -0.98860 -3.08981 3.09478 -1.12073 0.99186 -1.06652 1.00115 3.11374 1.04607 3.11375 -1.05685 -3.03640 1.16622 -0.93539 1.05940 -1.02116 -3.12278 -1.07303 3.12959 1.02797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000034 0.008283 0.002426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186001e-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 1 1 1 1 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 8 9 10 11 6 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.6118 1.7547 1.7754 1.9109 1.4668 1.47 1.4773 1.4802 1.5411 1.5457 1.1073 1.1066 1.1045 1.1043 1.1058 1.1061 1.1037 1.1024 1.1111 1.1112 1.1037 1.1102 1.1104 1.1021 1.1121 1.1068 1.1069 1.1111 1.1028 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 8 1 1 10 1 1 1 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 9 10 11 11 6 7 12 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.5751 118.8384 111.0983 101.4281 110.141 105.201 124.3114 118.9919 116.6865 119.621 116.2144 112.8946 113.5877 106.8906 104.8319 112.4534 110.3255 108.3382 109.6691 110.6608 112.6438 107.5272 108.1497 108.0231 109.752 110.8181 111.0704 108.0069 108.8272 108.2851 110.1131 110.3968 111.85 107.891 108.9437 107.5265 108.8417 111.4537 110.7592 109.2366 108.3279 108.1594 111.0802 112.8122 108.7581 108.4168 107.5529 108.0447 109.3296 112.3994 109.7091 108.5688 108.581 108.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 8 9 8 9 10 11 10 11 10 11 6 7 12 6 7 12 6 7 12 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 167.0701 -11.7316 40.617 -138.1848 -70.4262 110.772 79.4933 -61.6551 -160.4062 58.4454 -45.6374 173.2143 175.1225 50.5032 -64.3661 53.5205 -71.0987 174.0319 -55.0425 -179.6618 65.4689 -6.2772 -125.3035 115.0097 172.5498 53.5235 -66.1633 2.4522 -118.0877 121.4434 -176.44 63.02 -57.4489 42.2663 -79.7022 160.4473 -175.3892 62.6423 -57.2082 -152.2847 87.0794 -33.3146 64.0115 -56.6244 -177.0184 177.4605 -64.0766 56.9602 -60.9734 57.4894 178.5263 60.0988 178.5617 -60.4015 -174.0451 66.7505 -53.6606 60.6464 -58.558 -178.9691 -61.5575 179.2381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.06146099999995 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.503829 0.000000 1.763576 2.707437 0.000000 1.786611 2.745861 2.864856 0.000000 1.892599 2.852912 2.912431 2.916053 0.000000 2.844507 4.144435 3.405902 3.202470 1.521181 0.000000 2.742605 3.302845 3.187617 4.222095 1.524141 2.533824 0.000000 2.761644 4.008357 1.485878 3.117327 3.537457 3.366708 4.020256 0.000000 2.698646 2.952879 1.488907 3.670253 4.205524 4.873655 4.312947 2.475165 0.000000 2.706926 3.274452 4.187316 1.492657 3.237992 3.563581 4.678995 4.517889 5.009186 0.000000 2.696994 3.180852 3.311861 1.493226 4.267290 4.619653 5.403669 3.538223 3.532251 2.455814 0.000000 2.469413 3.034469 3.863705 3.197432 1.120634 2.166391 2.163330 4.548972 5.030741 2.991982 4.571618 0.000000 3.823816 4.994446 4.377904 4.233233 2.165496 1.098455 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3.858819 4.875234 1.102967 2.866128 4.267245 2.943913 5.000621 4.876112 3.256447 3.786704 5.740137 4.475156 5.436340 1.792238 0.000000 3.710435 4.813415 2.121021 4.196730 4.417400 4.215884 4.614771 1.104463 2.678955 5.616672 4.453929 5.484965 5.064311 3.329100 4.565245 5.419144 3.854152 5.181197 1.776319 1.781436 0.000000 2.756635 2.422641 2.147775 3.958683 4.288429 5.256060 4.262574 3.435689 1.111282 5.095544 3.821346 4.950835 6.181397 5.069696 5.669605 5.342985 3.977063 3.969292 4.264867 3.841355 3.728189 0.000000 3.626773 3.907928 2.115017 4.671977 4.877312 5.442745 4.717481 2.793347 1.104605 6.041819 4.561271 5.796381 6.337093 4.899002 5.926424 5.717181 4.039450 4.725879 3.727322 3.337802 2.545292 1.776576 0.000000 3.173360 3.417849 2.196803 3.624916 4.874137 5.419360 5.226856 2.745557 1.101398 5.000734 3.060977 5.630656 6.462121 5.048544 5.585722 6.301384 4.840044 5.249113 3.806790 2.701902 2.966561 1.790154 1.782187 0.000000 2.961642 3.701942 4.454608 2.139326 2.785776 2.915309 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4.829522 6.332711 5.492562 4.991131 6.640016 5.864113 5.616021 4.877072 3.810923 5.116451 3.579995 4.667150 3.117336 3.873446 2.773285 3.130903 1.777600 0.000000 2.952248 3.569868 2.921842 2.137811 4.596449 4.837371 5.564192 2.928881 2.941319 3.409065 1.103793 5.126715 5.932721 4.693555 4.546117 6.554880 5.485253 5.794642 3.664954 2.210842 3.678206 3.480256 3.848267 2.278167 4.239803 3.867970 3.623135 1.765247 1.795261 0.000000 1.0172158 0.9294664 0.7264161 -9.91827 -9.91811 -9.91650 -9.91108 -9.89049 -9.88132 -6.41445 -4.63110 -4.63016 -4.62841 -0.90511 -0.82874 -0.81927 -0.72914 -0.64323 -0.64200 -0.62352 -0.61208 -0.56670 -0.54028 -0.48758 -0.44723 -0.43076 -0.41087 -0.40754 -0.39617 -0.39307 -0.38621 -0.36852 -0.36779 -0.35462 -0.35011 -0.34607 -0.32605 -0.32344 -0.32225 -0.31103 -0.30474 -0.29775 -0.28956 -0.23076 -0.21244 -0.18922 -0.18341 0.02641 0.05639 0.05958 0.06888 0.07760 0.08893 0.09803 0.10255 0.10719 0.11536 0.12207 0.12736 0.13154 0.14091 0.15466 0.15818 0.16753 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-0.27668 0.03752 0.44598 0.30910 -0.06044 -1.10900 -0.02606 -0.50838 0.84229 -1.15645 -1.40127 1.30613 0.31336 0.05480 -1.25608 0.03372 -0.16703 0.01953 0.24311 0.00572 -0.00639 -0.05729 0.04174 -0.03582 -0.14596 -0.04470 -0.02179 -0.11409 -0.01318 0.00922 -0.02163 0.00849 -0.02251 0.00889 1 P 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74223 1.22731 0.95430 1.02611 1.00649 0.33134 1.83153 1.82987 1.83264 0.16521 0.16580 0.16499 0.58708 0.56607 0.58451 0.35444 0.30041 0.11134 1.13250 0.85920 0.94661 1.01456 1.18145 1.18824 1.02775 0.48180 0.47258 0.34731 1.15944 0.83089 0.81788 0.84455 1.16518 0.92022 0.91968 0.45190 0.19909 0.12602 1.15952 0.83078 0.82493 0.84709 0.92270 0.89307 1.16700 0.19002 0.11577 0.45134 1.17429 0.81416 0.70789 0.68662 0.85489 0.90213 0.88366 0.11348 0.18639 0.06499 1.17421 0.81430 0.72266 0.68637 0.93038 0.92677 0.86421 0.21114 0.21844 0.11419 1.17420 0.81430 0.72235 0.69500 0.87829 0.91977 0.92533 0.15214 0.18654 0.21314 1.17427 0.81434 0.73201 0.69755 0.94951 0.95132 0.77553 0.22142 0.20293 0.07541 1.17427 0.81436 0.73079 0.69252 0.89370 0.85714 0.92629 0.16592 0.15562 0.20463 1.17427 0.81434 0.73095 0.69708 0.94961 0.77811 0.95092 0.21587 0.08017 0.22969 1.17427 0.81433 0.73098 0.69281 0.80715 0.91559 0.95469 0.10918 0.18244 0.22718 0.50473 0.23397 0.51260 0.26796 0.51518 0.27245 0.51207 0.24535 0.51301 0.27126 0.50817 0.24717 0.50906 0.23875 0.51467 0.25819 0.51387 0.25924 0.51177 0.26399 0.50212 0.21452 0.51233 0.25887 0.51666 0.27674 0.51536 0.25151 0.51064 0.24549 0.51133 0.26263 0.51187 0.26081 0.50933 0.24365 0.51481 0.26570 -0.0596 -0.2707 3.2710 3.2827 -72.5422 -70.7373 -86.9195 -1.6683 -1.5508 0.5392 4.1908 5.9957 -10.1865 -1.6683 -1.5508 0.5392 -5.9022 -1.5166 8.5038 -4.7572 -8.1903 -0.6268 8.4132 5.0586 -2.1181 1.8174 -1116.8541 -966.4079 -605.8169 16.4779 -0.5228 22.9480 17.5318 1.8276 20.9726 -353.1175 -285.2587 -254.0682 3.7018 4.6655 6.8139 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 0 159.06146099999995 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611790 0.000000 1.754658 2.751688 0.000000 1.775355 2.917223 2.732245 0.000000 1.910883 2.909761 3.006551 2.929578 0.000000 2.895379 4.259838 3.427790 3.333994 1.541093 0.000000 2.785130 3.203773 3.479794 4.263065 1.545689 2.565869 0.000000 2.851627 4.135719 1.466774 3.146288 3.704590 3.490640 4.361638 0.000000 2.782085 3.029653 1.469984 3.995339 4.034138 4.656831 4.011718 2.499790 0.000000 2.815507 3.709371 4.112154 1.477332 3.282931 3.616933 4.749671 4.470931 5.380901 0.000000 2.768520 3.501324 3.168938 1.480243 4.314382 4.701389 5.508457 3.452095 4.160013 2.464778 0.000000 2.441507 3.116470 3.898590 3.103705 1.107326 2.187842 2.166181 4.639539 4.916633 2.970126 4.531574 0.000000 3.869277 5.079439 4.465463 4.329962 2.178867 1.106574 2.819828 4.515297 5.600603 4.367388 5.740416 2.523273 0.000000 3.133353 4.544855 3.058824 3.723443 2.189999 1.104518 2.806779 2.856567 4.190917 4.338152 4.905037 3.106958 1.783433 0.000000 3.101139 4.586820 3.693021 2.903936 2.214693 1.104302 3.539267 3.528092 5.084611 2.983906 4.223477 2.568694 1.790333 1.787234 0.000000 3.786170 4.214060 4.504554 5.096270 2.183370 2.819282 1.105768 5.229733 5.062463 5.365089 6.432875 2.507727 2.621449 3.157124 3.841856 0.000000 3.023202 3.547474 3.109484 4.579871 2.197242 2.819382 1.106103 3.881115 3.436860 5.329468 5.685653 3.094868 3.176308 2.608033 3.835268 1.789520 0.000000 2.900090 2.717209 3.766648 4.507347 2.198598 3.525421 1.103664 4.910882 4.030757 4.987352 5.631331 2.508555 3.831288 3.818376 4.387968 1.796797 1.790966 0.000000 2.868177 4.367918 2.116322 2.632527 3.505769 3.025249 4.494568 1.102413 3.431201 3.766271 3.098544 4.305651 4.055180 2.584291 2.753921 5.264560 4.227049 5.140666 0.000000 3.607301 4.703469 2.126452 3.661825 4.737378 4.568986 5.386378 1.111051 2.739407 5.045461 3.508596 5.620703 5.601467 3.944159 4.492091 6.297606 4.873296 5.836485 1.789498 0.000000 3.558370 4.816020 2.144656 4.087956 3.969865 3.529639 4.360605 1.111245 2.854511 5.312770 4.544882 5.009595 4.398832 2.618666 3.764670 5.100281 3.673939 5.041643 1.801549 1.792463 0.000000 2.721938 2.364230 2.104000 4.138600 4.019908 4.969921 3.835419 3.423006 1.103661 5.403696 4.345203 4.747085 5.858658 4.700594 5.459238 4.909300 3.445383 3.555454 4.212356 3.727531 3.842698 0.000000 3.514289 3.830029 2.141759 4.841041 4.335571 4.803494 4.010242 2.825158 1.110185 6.183025 5.151172 5.321775 5.626891 4.157693 5.388770 4.948088 3.183449 4.135027 3.840648 3.144206 2.733092 1.804980 0.000000 3.530194 3.718693 2.133314 4.394193 4.994695 5.526447 5.103469 2.773686 1.110431 5.846376 4.180460 5.837722 6.524736 5.024061 5.809013 6.160303 4.535676 5.099545 3.738331 2.546989 3.236518 1.794958 1.798330 0.000000 2.942709 3.913701 4.342371 2.137333 2.713209 2.950273 4.196912 4.701160 5.646277 1.102050 3.422383 2.212495 3.506235 3.859195 2.378397 4.628662 4.892307 4.547831 3.973700 5.461255 5.365145 5.658267 6.305218 6.278568 0.000000 3.260211 3.674907 4.724487 2.166412 3.872044 4.502491 5.195665 5.302401 5.823198 1.112126 2.792449 3.359422 5.191759 5.270598 3.994909 5.818990 5.877697 5.211965 4.718880 5.809617 6.195594 5.654820 6.705064 6.255689 1.796038 0.000000 3.725143 4.731099 4.753416 2.111669 4.159314 4.154125 5.679791 4.811853 6.086666 1.106803 2.685837 3.903680 4.863717 4.808951 3.286374 6.246040 6.190236 6.017402 3.945617 5.264626 5.659539 6.241689 6.884531 6.436288 1.781923 1.795662 0.000000 3.673547 4.576600 3.909146 2.121579 4.993382 5.087217 6.301259 3.800855 4.986101 2.749627 1.106921 5.192946 6.091432 5.267781 4.407955 7.158365 6.456643 6.546105 3.233230 3.727809 4.858868 5.316960 5.911928 4.915362 3.725383 3.204110 2.502140 0.000000 3.263427 3.517446 3.925118 2.163108 4.864389 5.483420 5.990725 4.447488 4.705120 2.740718 1.111074 4.898940 6.475881 5.799553 5.046095 6.921338 6.278785 5.928323 4.179123 4.469802 5.539746 4.658146 5.768444 4.684578 3.776113 2.605873 3.035783 1.800846 0.000000 2.793126 3.449247 2.605798 2.123288 4.529057 4.929066 5.512848 2.890388 3.363822 3.412026 1.102805 4.963834 6.022339 4.904682 4.615485 6.518898 5.489525 5.616771 2.867960 2.723864 3.995969 3.668545 4.372200 3.195714 4.246858 3.777816 3.705063 1.794271 1.793013 0.000000 0.9645826 0.8888157 0.7045851 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5713 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.05D-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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.906193649403 -802.789673484915 0.116520164487 -803.131306243113 -0.341632758198 -803.308890347865 -0.177584104752 -803.352010274214 -0.043119926349 -803.354025018149 -0.002014743935 -803.354586797378 -0.000561779229 -803.354618716479 -0.000031919100 -803.354623507541 -0.000004791063 -803.354686355532 -0.000062847990 -803.354685288540 0.000001066991 -803.354686837548 -0.000001549008 -803.354686848389 -0.000000010841 -803.354686887353 -0.000000038964 -803.354686888157 -0.000000000804 -803.354686888214 -0.000000000058 -803.354686888216 -0.000000000001 -803.354686888 17 8.004380673669e+02 -3.602525905992e+03 1.141119161850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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. -2.34394378e-02 -1.06497812e-01 1.28689236e+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 15 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034637615 -0.012950742 0.084755475 -0.024876805 0.001487308 -0.103461126 -0.020719233 0.004437046 0.008233339 -0.011391837 -0.005096271 -0.003821874 -0.003947285 -0.004005757 -0.003559453 0.004526601 -0.002970749 0.012377054 0.011559620 0.004471874 -0.007750487 0.015697695 0.003704930 0.004963889 0.012390943 0.010346702 -0.011714452 0.000136576 -0.006338738 0.010537860 -0.005186927 0.001840758 0.010349429 -0.003074877 0.009025144 0.001755840 0.005345730 -0.003205367 -0.000836498 0.002995333 -0.003917875 -0.002419447 -0.003596189 -0.000359014 0.001346675 0.004480504 -0.004989502 0.001551207 -0.003220144 0.002004403 0.002239521 -0.002766618 -0.000073555 -0.002188850 -0.008777129 0.007015616 -0.001631038 -0.005019926 -0.001981345 -0.000938918 0.000389445 0.001778431 -0.001875798 0.000433818 -0.002856285 0.006149038 0.000610348 0.001214192 0.001650695 -0.005340882 -0.001834945 0.004117460 0.000790545 0.000437997 -0.001505065 0.000118165 0.002833144 -0.005341686 -0.000872854 0.002123720 0.001703419 0.001306973 -0.002033829 0.001599743 0.002710341 -0.000641551 -0.004958257 0.000660456 0.000534260 -0.001327695 0.103461126 0.015842742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.381735169502 -803.381870894590 -0.000135725087 -803.381866303983 0.000004590606 -803.381871648774 -0.000005344790 -803.381817783367 0.000053865407 -803.381818259670 -0.000000476303 -803.381818043004 0.000000216666 -803.381818385691 -0.000000342688 -803.381818402478 -0.000000016786 -803.381818402970 -0.000000000493 -803.381818403059 -0.000000000089 -803.381818403042 0.000000000017 -803.381818403060 -0.000000000018 -803.381818403 13 7.998935756474e+02 -3.573785566374e+03 1.127130259123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.443964 -18.698859 -14.003518 -13.996964 -9.924520 -9.921657 -9.918511 -9.916993 -9.907709 -9.895733 -9.887619 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0.999014 1.013064 1.043860 1.050346 1.061843 1.066463 1.088624 1.093234 1.096906 1.120300 1.142551 1.159506 1.166296 1.170303 1.183908 1.204611 1.239768 1.266001 1.277088 1.293541 1.389982 1.415448 1.645739 4.764894 4.815198 4.837655 6.375546 22.509031 22.522557 22.531301 22.584683 22.592210 22.637462 22.649301 31.478459 31.506091 41.563439 166.756606 106.132782 29.119490 22.049209 22.049432 15.958343 15.957985 15.958717 15.958200 15.958776 15.956989 15.956813 15.605509 14.669267 14.670875 14.673871 2.160805 2.060429 2.148551 1.406922 1.434332 1.451936 1.369321 1.754525 1.568449 1.407820 1.578718 1.196899 1.188696 1.120956 1.164582 1.096560 1.226207 1.095191 1.237564 1.112149 1.021835 1.024194 1.078867 1.202148 1.290650 1.307135 1.483158 1.229444 1.378371 1.865128 1.977471 2.094402 1.749456 1.787662 2.805143 2.050846 1.714547 1.664895 1.398346 1.181694 1.154751 1.368558 1.187065 1.268964 1.094581 1.210356 1.248424 1.105581 0.951935 1.145606 0.969738 1.110535 1.156014 1.144489 1.109190 1.271406 1.256384 1.521297 1.460158 1.224421 1.324418 1.476532 1.595560 1.303310 1.509874 1.435096 1.390205 1.343018 1.543828 1.248696 1.430252 1.530726 1.524147 1.727070 1.958792 2.345020 1.295953 2.169966 2.472108 2.763121 2.201246 2.390346 1.715247 2.382697 2.352343 2.337090 2.505441 2.392443 2.381548 2.325930 2.318017 2.435104 2.655222 2.598440 2.684279 2.770223 2.855344 2.905848 2.998013 2.858158 3.002692 3.050383 2.949253 2.739396 2.949257 2.632195 2.802306 2.656702 2.610941 2.822181 2.568714 2.604451 2.591099 2.608657 2.718417 2.646462 2.677970 2.693138 2.714338 2.639554 2.978871 2.696409 2.749770 3.546752 3.760976 5.059414 11.504856 11.524181 11.493281 25.522322 57.399675 57.388797 57.403087 57.397083 57.395135 57.394882 57.378057 80.071056 80.074405 105.846247 431.547924 7.998935756474D+02 PT1751S 2018-03-23T20:56:04.000+01:00 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 P O N N C C C C C C C H H H H H H H H H H H H H H H 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.44396 -18.69886 -14.00352 -13.99696 -9.92452 -9.92166 -9.91851 -9.91699 -9.90771 -9.89573 -9.88762 -6.41579 -4.63257 -4.63222 -4.63027 -0.86642 -0.81834 -0.80979 -0.72408 -0.64646 -0.64013 -0.62195 -0.61846 -0.56231 -0.54020 -0.48478 -0.44633 -0.42847 -0.41037 -0.40914 -0.39556 -0.39380 -0.38840 -0.37056 -0.36349 -0.35051 -0.34860 -0.33993 -0.33061 -0.32863 -0.32310 -0.31545 -0.30670 -0.29909 -0.29336 -0.21463 -0.19640 -0.18080 -0.17685 0.01843 0.04225 0.05346 0.06859 0.07390 0.08972 0.09763 0.10272 0.10777 0.11651 0.12324 0.12403 0.13357 0.14239 0.14925 0.15219 0.16570 0.16917 0.17127 0.17863 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0.23756 0.51143 0.27443 0.51217 0.27506 0.50387 0.21668 0.51251 0.28129 0.51189 0.27848 0.51582 0.25117 0.50996 0.25881 0.51095 0.26463 0.51144 0.26938 0.51006 0.26125 0.51045 0.24286 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 P O N N C C C C C C C H H H H H H H H H H H H H H H H H H H 1.269349 -0.648993 -0.499702 -0.461753 -0.383907 -0.672633 -0.661186 -0.584345 -0.577758 -0.594874 -0.575233 0.250870 0.219551 0.235267 0.234704 0.211927 0.217884 0.263502 0.251896 0.214140 0.212772 0.279447 0.206202 0.209635 0.233012 0.231237 0.224423 0.219177 0.228693 0.246694 0.00000 1.98533312e-01 -3.04642406e-01 1.56941423e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5046 -0.7743 3.9891 4.0947 -72.5057 -70.9148 -87.9163 0.1703 -3.0706 0.4968 4.6065 6.1975 -10.8040 0.1703 -3.0706 0.4968 5.4899 -4.3965 22.5446 0.2688 -6.5793 1.1219 8.4465 -0.1612 -0.9126 0.5130 -1126.3174 -1034.9208 -670.4439 -18.5183 40.9529 -11.8980 19.3893 28.5856 24.8452 -355.0607 -293.8683 -273.3747 9.2834 13.7774 -0.0502 0 -803.3818184 2.771E-9 5.65E-5 3.4248471,4.6076687,-8.0325159,0.1265849,-2.2829208,0.3693794 C01 [X(C7H19N2O1P1)] 0.1985333 -0.3046424 1.5694142 @ 0.000118472 0.000186974 0.000144332 0.000023045 -0.000006950 -0.000062727 -0.000139850 -0.000130738 -0.000170044 -0.000005340 -0.000067285 0.000066159 -0.000112122 -0.000028370 -0.000044233 0.000045684 0.000035115 0.000010015 -0.000005663 0.000009507 0.000033156 0.000130292 0.000005151 -0.000116817 -0.000009451 -0.000082207 0.000149670 -0.000037598 -0.000064397 -0.000074174 -0.000094018 0.000019069 0.000007757 0.000068665 0.000036926 0.000024791 -0.000006707 -0.000020080 0.000045002 0.000025899 -0.000051070 0.000002371 0.000002453 0.000020847 0.000004133 0.000033911 0.000026587 -0.000003177 0.000020141 0.000000851 0.000016144 0.000004662 -0.000008753 0.000002360 -0.000083715 0.000033662 0.000001692 -0.000048342 0.000014757 0.000055093 -0.000021341 0.000003067 0.000007026 0.000019707 0.000017662 -0.000019765 0.000004983 0.000037764 -0.000026080 0.000003346 -0.000006985 0.000007267 -0.000007272 0.000016576 -0.000010508 0.000033398 0.000032459 0.000005515 -0.000001119 -0.000011598 -0.000000886 -0.000002714 -0.000005182 -0.000026617 0.000031143 -0.000015021 -0.000015094 0.000009453 0.000001661 -0.000012359 159.06146099999995 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000281235 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H19N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.06146099999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8251.inp" -scrdir="/scratch/" chk=000281235-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 000281235 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000488 0.000107 0.086886 0.027730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.429666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.3799355681 156 352 156 49 49 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 30 30 30 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 0 159.06146099999995 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611789 0.000000 1.754658 2.751687 0.000000 1.775355 2.917223 2.732245 0.000000 1.910883 2.909761 3.006551 2.929577 0.000000 2.895379 4.259838 3.427791 3.333994 1.541094 0.000000 2.785129 3.203772 3.479794 4.263064 1.545689 2.565869 0.000000 2.851627 4.135718 1.466774 3.146288 3.704590 3.490640 4.361638 0.000000 2.782085 3.029653 1.469983 3.995339 4.034139 4.656831 4.011718 2.499790 0.000000 2.815508 3.709371 4.112154 1.477332 3.282930 3.616933 4.749670 4.470930 5.380901 0.000000 2.768521 3.501324 3.168939 1.480243 4.314382 4.701389 5.508457 3.452095 4.160014 2.464778 0.000000 2.441507 3.116469 3.898590 3.103704 1.107326 2.187842 2.166181 4.639539 4.916633 2.970126 4.531573 0.000000 3.869277 5.079439 4.465463 4.329961 2.178867 1.106574 2.819828 4.515297 5.600603 4.367388 5.740415 2.523272 0.000000 3.133353 4.544854 3.058824 3.723443 2.190000 1.104518 2.806779 2.856567 4.190917 4.338152 4.905036 3.106958 1.783434 0.000000 3.101140 4.586819 3.693022 2.903936 2.214694 1.104302 3.539267 3.528092 5.084611 2.983906 4.223476 2.568694 1.790333 1.787234 0.000000 3.786169 4.214059 4.504554 5.096270 2.183370 2.819282 1.105769 5.229733 5.062463 5.365089 6.432874 2.507727 2.621449 3.157124 3.841856 0.000000 3.023201 3.547473 3.109484 4.579870 2.197242 2.819383 1.106104 3.881115 3.436859 5.329468 5.685653 3.094868 3.176308 2.608033 3.835269 1.789520 0.000000 2.900090 2.717209 3.766648 4.507347 2.198598 3.525421 1.103663 4.910882 4.030757 4.987352 5.631331 2.508555 3.831287 3.818376 4.387968 1.796796 1.790965 0.000000 2.868178 4.367918 2.116323 2.632527 3.505770 3.025249 4.494568 1.102412 3.431201 3.766271 3.098544 4.305652 4.055180 2.584291 2.753922 5.264559 4.227049 5.140666 0.000000 3.607302 4.703469 2.126452 3.661825 4.737379 4.568985 5.386378 1.111050 2.739408 5.045461 3.508597 5.620703 5.601467 3.944159 4.492091 6.297605 4.873296 5.836485 1.789498 0.000000 3.558371 4.816020 2.144656 4.087956 3.969866 3.529639 4.360606 1.111246 2.854511 5.312771 4.544882 5.009595 4.398833 2.618666 3.764671 5.100281 3.673939 5.041643 1.801549 1.792463 0.000000 2.721938 2.364229 2.104000 4.138600 4.019908 4.969921 3.835419 3.423006 1.103661 5.403695 4.345203 4.747085 5.858658 4.700594 5.459239 4.909300 3.445382 3.555454 4.212356 3.727531 3.842698 0.000000 3.514289 3.830028 2.141759 4.841040 4.335572 4.803494 4.010242 2.825158 1.110185 6.183025 5.151173 5.321775 5.626891 4.157693 5.388771 4.948087 3.183449 4.135027 3.840648 3.144206 2.733092 1.804980 0.000000 3.530194 3.718693 2.133314 4.394193 4.994696 5.526447 5.103469 2.773685 1.110431 5.846376 4.180460 5.837722 6.524736 5.024061 5.809013 6.160303 4.535676 5.099546 3.738331 2.546989 3.236518 1.794958 1.798330 0.000000 2.942709 3.913701 4.342371 2.137333 2.713209 2.950273 4.196912 4.701160 5.646278 1.102050 3.422383 2.212495 3.506235 3.859195 2.378396 4.628662 4.892307 4.547831 3.973701 5.461255 5.365145 5.658267 6.305218 6.278568 0.000000 3.260211 3.674907 4.724487 2.166412 3.872044 4.502491 5.195664 5.302401 5.823198 1.112126 2.792449 3.359422 5.191759 5.270597 3.994908 5.818989 5.877696 5.211965 4.718881 5.809617 6.195594 5.654820 6.705063 6.255689 1.796038 0.000000 3.725144 4.731099 4.753416 2.111669 4.159314 4.154125 5.679791 4.811853 6.086666 1.106804 2.685836 3.903680 4.863717 4.808951 3.286374 6.246040 6.190237 6.017403 3.945617 5.264626 5.659540 6.241689 6.884531 6.436288 1.781923 1.795662 0.000000 3.673547 4.576599 3.909147 2.121579 4.993382 5.087216 6.301258 3.800855 4.986101 2.749627 1.106921 5.192946 6.091432 5.267780 4.407954 7.158365 6.456642 6.546105 3.233230 3.727809 4.858868 5.316959 5.911928 4.915361 3.725382 3.204109 2.502139 0.000000 3.263428 3.517446 3.925119 2.163108 4.864390 5.483421 5.990725 4.447488 4.705120 2.740719 1.111074 4.898940 6.475881 5.799553 5.046096 6.921338 6.278785 5.928324 4.179124 4.469802 5.539747 4.658146 5.768444 4.684577 3.776113 2.605874 3.035784 1.800847 0.000000 2.793127 3.449247 2.605799 2.123288 4.529058 4.929065 5.512848 2.890388 3.363822 3.412026 1.102805 4.963834 6.022339 4.904682 4.615485 6.518898 5.489525 5.616772 2.867960 2.723864 3.995970 3.668546 4.372200 3.195714 4.246858 3.777816 3.705062 1.794270 1.793013 0.000000 C7H19N2OP 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 0 159.06146099999995 AuxInfo=1/0/N:6,7,8,9,10,11,5,3,4,2,1/E:(1,2)(3,4,5,6)(8,9)/CRV:10.1,11.4/rA:30P4O1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9645826 0.8888158 0.7045851 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= 5886 NPrTT= 28253 LenC2= 5713 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.05D-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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -802.924594062830 -802.656710740906 0.267883321924 -803.076512077097 -0.419801336191 -803.314324445359 -0.237812368262 -803.373633801149 -0.059309355791 -803.380280515988 -0.006646714839 -803.381658613315 -0.001378097326 -803.381726828560 -0.000068215245 -803.381735674262 -0.000008845702 -803.381738262373 -0.000002588111 -803.381819244911 -0.000080982538 -803.381819231157 0.000000013754 -803.381819568761 -0.000000337604 -803.381819759112 -0.000000190352 -803.381819768651 -0.000000009539 -803.381819768912 -0.000000000261 -803.381819768980 -0.000000000068 -803.381819768993 -0.000000000013 -803.381819769 18 7.998935792880e+02 -3.573785930759e+03 1.127130596134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.64D-15 1.08D-09 XBig12= 1.27D+02 2.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.64D-15 1.08D-09 XBig12= 3.92D+01 1.55D+00. 90 vectors produced by pass 2 Test12= 5.64D-15 1.08D-09 XBig12= 4.08D-02 2.95D-02. 90 vectors produced by pass 3 Test12= 5.64D-15 1.08D-09 XBig12= 7.29D-06 2.43D-04. 37 vectors produced by pass 4 Test12= 5.64D-15 1.08D-09 XBig12= 3.35D-10 1.84D-06. 4 vectors produced by pass 5 Test12= 5.64D-15 1.08D-09 XBig12= 1.76D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.913 0.616 119.750 -1.169 0.323 106.141 183.341 2.592 188.094 -6.347 -1.619 199.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.100S 2018-03-23T21:01:49.000+01:00 -76.44396 -18.69885 -14.00350 -13.99695 -9.92451 -9.92167 -9.91850 -9.91699 -9.90771 -9.89574 -9.88762 -6.41579 -4.63256 -4.63222 -4.63026 -0.86642 -0.81834 -0.80978 -0.72407 -0.64646 -0.64014 -0.62195 -0.61846 -0.56231 -0.54020 -0.48478 -0.44633 -0.42847 -0.41037 -0.40914 -0.39555 -0.39379 -0.38840 -0.37056 -0.36349 -0.35051 -0.34860 -0.33993 -0.33061 -0.32862 -0.32310 -0.31544 -0.30670 -0.29908 -0.29335 -0.21462 -0.19639 -0.18079 -0.17685 0.01844 0.04224 0.05345 0.06859 0.07392 0.08973 0.09764 0.10273 0.10777 0.11651 0.12324 0.12403 0.13358 0.14239 0.14926 0.15219 0.16570 0.16918 0.17128 0.17865 0.18122 0.19238 0.20001 0.20263 0.20495 0.21114 0.21894 0.22314 0.23323 0.24092 0.24756 0.26356 0.27011 0.28278 0.31315 0.32042 0.33195 0.33486 0.34037 0.34810 0.35613 0.36431 0.38135 0.39788 0.40707 0.41259 0.41789 0.44694 0.48598 0.49556 0.55156 0.56505 0.60167 0.61510 0.63376 0.65213 0.68630 0.74543 0.77225 0.81360 0.81638 0.82514 0.87038 0.87342 0.91664 0.92096 0.94657 0.95485 0.97964 0.99901 1.01306 1.04386 1.05037 1.06185 1.06645 1.08864 1.09324 1.09691 1.12030 1.14255 1.15951 1.16630 1.17030 1.18391 1.20461 1.23976 1.26600 1.27709 1.29354 1.38998 1.41545 1.64577 4.76491 4.81520 4.83765 6.37554 22.50904 22.52256 22.53131 22.58469 22.59221 22.63746 22.64930 31.47847 31.50610 41.56345 166.75661 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 P O N N C C C C C C C H H H H H H H H H H H H H H H H H H H 1.269192 -0.649048 -0.499641 -0.461709 -0.384045 -0.672622 -0.661128 -0.584275 -0.577861 -0.594677 -0.575248 0.250924 0.219568 0.235288 0.234706 0.211925 0.217887 0.263494 0.251876 0.214128 0.212752 0.279471 0.206227 0.209650 0.233005 0.231209 0.224373 0.219194 0.228684 0.246704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O N N C C C C C C C 1.269192 -0.649048 -0.499641 -0.461709 -0.133121 0.016940 0.032177 0.094480 0.117486 0.093909 0.119335 0.00000 -2.05733895e-01 -4.06357042e-01 1.54526258e+00 1.21913120e+02 6.15911138e-01 1.19750025e+02 -1.16897780e+00 3.22552789e-01 1.06140808e+02 -10.1419 -8.3576 0.0018 0.0020 0.0021 16.7871 38.1921 78.2624 92.6938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7762 78.2115 92.6399 104.0054 128.5754 133.3503 168.7094 179.5478 197.8073 205.1095 218.2143 222.6378 230.9101 255.5731 261.9445 282.8315 307.6887 332.3039 341.7203 381.1753 404.0471 440.0896 465.3869 537.5681 644.0606 674.6124 885.1018 925.7311 942.5493 961.9474 964.4372 996.9442 1053.9383 1055.7668 1068.7910 1087.1035 1095.7439 1115.9431 1131.2480 1135.7917 1169.3783 1181.2392 1217.5966 1248.6830 1263.9952 1276.9359 1295.5122 1378.1800 1398.8082 1419.7682 1420.8842 1435.0121 1441.4995 1456.9109 1460.7151 1465.9657 1470.6150 1474.3593 1475.8794 1478.7011 1480.7923 1486.8236 1492.8455 1496.1558 1502.7361 2921.7258 2930.8221 2931.9037 2940.5202 2978.1646 2980.8774 2981.9016 2995.8917 3007.7776 3020.2200 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