Gaussian 09 GINC-KIMIK2020 CBGUSER 000189926 EM64L-G09RevD.01 23-Oct-2017 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 273.1011609999999 0 1 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5542.inp" -scrdir="/scratch/" chk=000189926.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 000189926 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 31 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 3 4 5 14 11 14 13 28 12 15 16 16 17 15 19 18 19 18 30 31 12 13 20 21 22 23 24 25 26 17 27 18 29 1.6593 1.6649 1.4747 1.8703 1.4526 1.4303 1.444 0.9937 1.4668 1.3981 1.4352 1.3371 1.4031 1.3742 1.3599 1.3807 1.3713 1.3679 1.0084 1.0086 1.5438 1.537 1.116 1.1141 1.1215 1.1102 1.108 1.1082 1.1042 1.4401 1.081 1.4299 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 5 11 1 1 12 12 15 16 15 18 18 18 30 2 2 2 12 12 13 6 6 6 11 11 21 3 3 3 11 11 23 1 1 1 2 2 25 6 6 8 6 6 7 7 7 15 9 9 10 8 8 9 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 14 5 14 14 14 13 28 15 16 16 17 19 19 30 31 31 12 13 20 13 20 20 11 21 22 21 22 22 11 23 24 23 24 24 2 25 26 25 26 26 8 17 17 7 27 27 15 18 18 10 17 17 9 29 29 102.9087 112.5805 104.8021 113.6479 102.9855 118.29 114.4375 114.9459 115.4036 126.1442 127.4962 106.3581 105.9031 113.3596 118.8531 120.79 120.3915 118.8168 101.1866 107.9971 110.4688 113.2183 111.3797 112.0058 111.2811 110.4552 109.7262 110.5452 108.2702 106.4178 110.4806 102.1967 109.5389 112.1241 112.5393 109.4619 105.0563 113.4357 113.2662 103.2523 112.203 109.1653 129.8502 105.5107 124.6371 112.0084 121.7244 126.2641 110.2181 133.0092 116.7726 118.6218 118.8416 122.5366 127.5327 116.8499 115.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 5 14 3 5 14 3 3 3 4 4 4 5 5 5 14 14 14 11 11 11 1 1 1 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 6 6 8 8 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 3 3 3 4 4 4 14 14 14 14 14 14 14 14 14 11 11 11 14 14 14 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 28 28 28 2 25 26 2 25 26 2 25 26 12 13 20 1 25 26 11 23 24 11 21 22 11 21 22 8 17 8 17 7 27 7 27 6 27 15 18 6 17 9 29 10 17 8 29 9 17 9 17 6 21 22 6 21 22 6 21 22 3 23 24 3 23 24 3 23 24 7 18 7 18 9 10 9 10 -61.9096 175.3392 45.4883 -99.2959 22.7371 151.9301 -45.0994 -157.1447 77.6949 62.2421 -49.8032 -174.9636 -171.4879 76.4668 -48.6936 165.6791 -75.1911 47.6144 63.0219 -177.8686 -60.4549 -57.1757 -176.6505 67.347 65.199 -171.622 -54.6079 -114.2935 8.8855 125.8996 -0.424 -179.922 179.1564 -0.3416 179.9871 -0.6179 0.4142 179.8092 -0.2939 -179.6557 0.0669 -179.9661 179.9623 -0.6256 0.2123 -179.882 179.9141 -0.0873 0.1338 -179.7729 -0.2507 179.7507 -179.7662 0.2352 179.6002 56.4726 -59.7329 64.2884 -58.8392 -175.0447 -62.9975 173.8749 57.6694 66.5974 179.8818 -56.1916 177.7787 -68.9369 54.9897 -55.2644 58.02 -178.0534 0.1826 -179.7904 -179.349 0.678 179.7549 -0.2465 -0.2798 179.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8734 LenP2D= 28109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00228 0.00616 0.00714 0.00886 0.01187 0.01583 0.01643 0.01684 0.01714 0.01859 0.01946 0.02114 0.02116 0.02134 0.02282 0.03963 0.04094 0.04232 0.04363 0.04640 0.05016 0.05327 0.05467 0.05926 0.06202 0.06683 0.08117 0.08526 0.09345 0.10306 0.11406 0.11715 0.11946 0.12387 0.12915 0.13914 0.15150 0.15964 0.16002 0.16005 0.16068 0.17061 0.17709 0.19838 0.20983 0.21919 0.22240 0.23233 0.24629 0.24934 0.25003 0.25025 0.25045 0.27085 0.27862 0.28610 0.29750 0.31500 0.32039 0.32245 0.32699 0.32803 0.33134 0.33244 0.33302 0.35135 0.35894 0.36339 0.37255 0.38506 0.39045 0.40023 0.40351 0.41960 0.42665 0.46230 0.46246 0.46811 0.47179 0.48685 0.49256 0.50686 0.51456 0.51972 0.55144 0.67038 RFO step: Lambda=-1.85550101D-07. 1 2 3 0.00122371 0.00000134 0.00000000 0.00000095 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.31719 3.28912 2.99938 3.58679 2.81221 2.74558 2.81412 1.87339 2.77521 2.64672 2.65873 2.54169 2.66172 2.58040 2.58606 2.60057 2.58538 2.58424 1.92389 1.92340 2.91505 2.90186 2.09614 2.08642 2.08536 2.08249 2.09378 2.07786 2.09378 2.68519 2.05705 2.69690 2.06726 1.82379 1.95548 1.75425 2.02387 1.75960 2.10713 1.97728 2.02463 1.98699 2.19157 2.23668 1.85457 1.81431 1.94539 2.06977 2.07604 2.09454 2.11260 1.80211 1.91495 1.91684 1.97788 1.91897 1.92894 1.95863 1.89986 1.91218 1.91633 1.88445 1.89126 1.93621 1.82118 1.91134 1.94870 1.91980 1.92444 1.95249 1.90902 1.84418 1.86858 1.95771 1.93249 2.23432 1.83777 2.21109 1.97789 2.12443 2.18084 1.94024 2.31286 2.03008 2.07463 2.07314 2.13541 2.23687 2.02748 2.01883 -1.06011 3.01820 0.75835 -1.61930 0.54223 2.84945 -0.74541 -2.81268 1.38968 1.12446 -0.94281 -3.02363 -2.90375 1.31217 -0.76866 2.94134 -1.22826 0.89533 1.03293 3.12408 -1.03589 -1.01944 -3.12033 1.10292 1.13316 -3.02520 -0.95992 -2.04199 0.08284 2.14812 -0.02789 3.11606 3.14119 0.00195 -3.11530 0.01818 -0.00214 3.13134 0.00131 -3.13186 0.00002 3.13863 3.13863 -0.00580 0.00376 -3.14035 3.13908 -0.00331 0.00060 -3.13849 -0.00162 3.14081 3.14074 -0.00002 -3.10721 1.06059 -0.99806 1.10563 -1.00976 -3.06841 -1.06270 3.10510 1.04645 1.17304 -3.08674 -0.94435 -3.10617 -1.08277 1.05962 -0.94328 1.08013 -3.06067 -0.00128 -3.14042 -3.14055 0.00349 -3.13701 0.00375 0.00148 -3.14094 -0.00007 -0.00004 -0.00010 0.00000 -0.00001 -0.00011 -0.00003 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00002 -0.00004 -0.00008 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00026 0.00001 0.00049 -0.00001 -0.00007 0.00005 -0.00012 0.00003 0.00003 0.00010 -0.00008 0.00008 0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00008 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00012 -0.00031 0.00023 0.00003 0.00006 -0.00005 -0.00003 0.00024 -0.00011 -0.00011 0.00007 0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00006 -0.00007 0.00004 0.00005 0.00003 -0.00001 0.00006 -0.00014 0.00005 0.00000 0.00004 0.00013 -0.00001 0.00007 -0.00014 0.00003 -0.00008 -0.00016 0.00009 0.00010 -0.00011 -0.00007 0.00015 -0.00001 -0.00001 0.00002 -0.00003 0.00014 -0.00011 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00086 -0.00079 -0.00070 -0.00111 -0.00140 -0.00140 0.00035 0.00052 0.00024 0.00054 0.00072 0.00043 0.00060 0.00077 0.00049 -0.00041 -0.00039 -0.00044 0.00017 0.00012 0.00019 0.00071 0.00081 0.00088 0.00014 0.00023 0.00024 0.00040 0.00049 0.00050 0.00020 0.00025 -0.00001 0.00003 -0.00030 -0.00019 -0.00008 0.00002 0.00009 -0.00002 -0.00007 -0.00010 0.00013 0.00007 -0.00024 0.00022 -0.00020 -0.00002 0.00022 -0.00024 0.00013 -0.00007 0.00011 -0.00008 0.00022 0.00012 0.00004 0.00027 0.00017 0.00009 0.00017 0.00006 -0.00002 -0.00015 -0.00017 -0.00034 -0.00016 -0.00017 -0.00035 -0.00004 -0.00005 -0.00023 0.00002 0.00005 0.00007 0.00009 -0.00009 0.00011 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0.00001 0.00001 -0.00012 -0.00002 -0.00019 -0.00024 -0.00014 0.00028 -0.00006 0.00009 0.00007 0.00000 -0.00002 0.00001 0.00002 0.00016 -0.00018 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00240 -0.00206 -0.00212 0.00146 0.00098 0.00062 0.00136 0.00167 0.00150 0.00172 0.00203 0.00186 0.00135 0.00167 0.00149 -0.00091 -0.00098 -0.00091 -0.00001 -0.00036 -0.00026 0.00176 0.00174 0.00195 0.00032 0.00049 0.00045 0.00067 0.00084 0.00080 0.00018 -0.00043 -0.00011 -0.00072 -0.00007 0.00000 0.00023 0.00029 0.00038 0.00031 -0.00086 -0.00045 -0.00045 0.00028 -0.00057 0.00059 -0.00053 -0.00001 0.00046 -0.00069 0.00030 -0.00024 0.00028 -0.00026 0.00025 0.00011 0.00016 0.00044 0.00030 0.00035 0.00028 0.00014 0.00019 -0.00004 0.00009 -0.00025 -0.00007 0.00006 -0.00028 -0.00002 0.00011 -0.00023 0.00100 0.00067 0.00040 0.00007 -0.00064 -0.00010 -0.00022 0.00032 3.31674 3.28894 2.99965 3.58674 2.81210 2.74547 2.81393 1.87346 2.77525 2.64678 2.65870 2.54174 2.66172 2.58038 2.58607 2.60056 2.58534 2.58423 1.92385 1.92337 2.91506 2.90178 2.09618 2.08644 2.08543 2.08257 2.09380 2.07788 2.09376 2.68524 2.05702 2.69691 2.06729 1.82395 1.95510 1.75500 2.02370 1.75960 2.10695 1.97726 2.02506 1.98666 2.19139 2.23686 1.85457 1.81430 1.94539 2.06982 2.07609 2.09455 2.11254 1.80220 1.91476 1.91684 1.97786 1.91893 1.92910 1.95860 1.89993 1.91217 1.91644 1.88438 1.89120 1.93653 1.82118 1.91134 1.94858 1.91979 1.92425 1.95225 1.90889 1.84446 1.86852 1.95779 1.93256 2.23432 1.83776 2.21110 1.97791 2.12458 2.18066 1.94024 2.31288 2.03006 2.07461 2.07313 2.13545 2.23685 2.02747 2.01887 -1.06250 3.01614 0.75623 -1.61784 0.54321 2.85007 -0.74405 -2.81100 1.39118 1.12617 -0.94078 -3.02178 -2.90240 1.31383 -0.76717 2.94043 -1.22924 0.89442 1.03292 3.12372 -1.03615 -1.01767 -3.11859 1.10487 1.13348 -3.02471 -0.95947 -2.04132 0.08367 2.14892 -0.02771 3.11563 3.14108 0.00123 -3.11537 0.01818 -0.00191 3.13163 0.00169 -3.13155 -0.00084 3.13818 3.13818 -0.00552 0.00319 -3.13976 3.13855 -0.00333 0.00106 -3.13918 -0.00132 3.14057 3.14103 -0.00027 -3.10695 1.06070 -0.99790 1.10607 -1.00946 -3.06806 -1.06242 3.10523 1.04664 1.17300 -3.08665 -0.94459 -3.10625 -1.08271 1.05934 -0.94330 1.08023 -3.06089 -0.00027 -3.13975 -3.14015 0.00356 -3.13765 0.00365 0.00126 -3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.005139 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.215165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 3 4 5 14 11 14 13 28 12 15 16 16 17 15 19 18 19 18 30 31 12 13 20 21 22 23 24 25 26 17 27 18 29 1.7554 1.7405 1.5872 1.8981 1.4882 1.4529 1.4892 0.9914 1.4686 1.4006 1.4069 1.345 1.4085 1.3655 1.3685 1.3762 1.3681 1.3675 1.0181 1.0178 1.5426 1.5356 1.1092 1.1041 1.1035 1.102 1.108 1.0996 1.108 1.4209 1.0885 1.4271 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 5 11 1 1 12 12 15 16 15 18 18 18 30 2 2 2 12 12 13 6 6 6 11 11 21 3 3 3 11 11 23 1 1 1 2 2 25 6 6 8 6 6 7 7 7 15 9 9 10 8 8 9 1 1 1 1 1 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 14 5 14 14 14 13 28 15 16 16 17 19 19 30 31 31 12 13 20 13 20 20 11 21 22 21 22 22 11 23 24 23 24 24 2 25 26 25 26 26 8 17 17 7 27 27 15 18 18 10 17 17 9 29 29 104.4956 112.0409 100.5112 115.9592 100.8177 120.7298 113.2896 116.0025 113.8463 125.5675 128.1521 106.2589 103.9524 111.4627 118.5893 118.9486 120.0084 121.043 103.2535 109.7183 109.8268 113.3244 109.949 110.5204 112.2214 108.8539 109.5601 109.7977 107.9712 108.3612 110.9367 104.3457 109.5116 111.6523 109.9966 110.2621 111.8695 109.3789 105.6637 107.0617 112.1685 110.7233 128.017 105.2966 126.6862 113.3245 121.7208 124.9529 111.1674 132.5172 116.3153 118.8678 118.7823 122.3499 128.1633 116.1662 115.6704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 5 14 3 5 14 3 3 3 4 4 4 5 5 5 14 14 14 11 11 11 1 1 1 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 30 30 31 31 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 6 6 8 8 7 7 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 3 3 3 4 4 4 14 14 14 14 14 14 14 14 14 11 11 11 14 14 14 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 13 13 13 28 28 28 2 25 26 2 25 26 2 25 26 12 13 20 1 25 26 11 23 24 11 21 22 11 21 22 8 17 8 17 7 27 7 27 6 27 15 18 6 17 9 29 10 17 8 29 9 17 9 17 6 21 22 6 21 22 6 21 22 3 23 24 3 23 24 3 23 24 7 18 7 18 9 10 9 -60.7396 172.9299 43.4501 -92.7791 31.0675 163.2614 -42.7091 -161.1546 79.6228 64.4267 -54.0188 -173.2415 -166.3727 75.1818 -44.0409 168.5262 -70.3742 51.2984 59.1825 178.9969 -59.3523 -58.4093 -178.7818 63.1928 64.9252 -173.3312 -54.9992 -116.9975 4.7461 123.0781 -1.598 178.5371 179.9769 0.112 -178.4934 1.0415 -0.1225 179.4125 0.0748 -179.4426 0.001 179.8302 179.8302 -0.3323 0.2154 -179.9289 179.856 -0.1899 0.0342 -179.8221 -0.0926 179.955 179.9514 -0.001 -178.0298 60.7672 -57.1847 63.3481 -57.8549 -175.8069 -60.8881 177.9089 59.957 67.2104 -176.8571 -54.1071 -177.9707 -62.0382 60.7118 -54.0459 61.8867 -175.3634 -0.0731 -179.9327 -179.9403 0.2001 -179.7377 0.2148 0.0847 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.633122 0.000000 1.659281 2.908477 0.000000 1.664947 3.048869 2.599920 0.000000 1.474690 3.973560 2.609036 2.629916 0.000000 5.397128 3.654286 4.383564 5.773928 6.704190 0.000000 7.221792 5.859685 5.902428 7.497830 8.449079 2.299072 0.000000 6.048500 4.543466 5.089020 7.003961 7.032393 2.511006 3.648556 0.000000 8.104312 6.892640 6.872056 9.065547 8.972848 4.120484 3.783939 2.449890 0.000000 9.257690 8.112348 7.824502 9.932434 10.232661 4.712659 3.125338 4.235778 2.363625 0.000000 3.029707 1.452565 2.449624 3.673721 4.345238 2.485667 4.599402 3.389192 5.600921 6.733955 0.000000 4.447543 2.315877 3.834737 4.735487 5.832170 1.466817 3.712169 3.146457 5.256241 6.140045 1.543779 0.000000 2.619030 2.419103 1.443972 3.052506 3.893145 3.062991 4.640233 4.288196 6.113987 6.886004 1.537037 2.572286 0.000000 1.870284 1.430253 2.799439 2.769373 2.878712 4.863953 7.022188 5.286483 7.614921 9.030717 2.423741 3.647427 3.034069 0.000000 6.027717 4.461949 4.908201 6.705879 7.173177 1.398058 2.332220 1.374200 2.745710 3.724080 3.180216 2.554447 3.821165 5.459784 0.000000 6.260122 4.747886 5.098990 6.384105 7.584559 1.435162 1.337093 3.621075 4.544217 4.375397 3.623224 2.602701 3.716640 5.998662 2.268138 0.000000 7.112132 5.733145 5.806788 7.685200 8.238151 2.259472 1.403128 2.492362 2.419845 2.453553 4.397255 3.691820 4.694122 6.761402 1.440086 2.187405 0.000000 8.102256 6.858150 6.756176 8.848069 9.094947 3.595328 2.598207 2.869021 1.380653 1.367900 5.501648 4.953674 5.816847 7.752455 2.444126 3.601468 1.429940 0.000000 7.153584 5.856310 6.099874 8.209109 8.003739 3.644494 4.111644 1.359882 1.371319 3.611946 4.675385 4.477503 5.419733 6.487047 2.284650 4.481127 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0.12480 1.17436 0.81413 0.74628 0.60835 0.85526 0.90271 0.84811 0.12382 0.08650 0.15251 1.17431 0.81409 0.73221 0.76729 0.86033 0.89250 0.88786 0.14156 0.14840 0.16820 1.17429 0.81411 0.76481 0.28567 0.85834 0.89354 0.83305 0.06907 0.01677 0.14273 1.17444 0.81420 0.77994 0.43539 0.86705 0.83716 0.85377 0.14277 0.11435 0.20088 1.17421 0.81403 0.75196 0.38544 0.91013 0.84461 0.88126 0.05429 0.11126 0.17480 1.17443 0.81410 0.77811 0.24869 0.86269 0.87715 0.80394 0.10199 -0.00552 0.17265 1.17448 0.81425 0.78213 0.47698 0.82006 0.95005 0.77967 0.20615 0.14905 0.20546 0.50639 0.20186 0.50496 0.25690 0.50101 0.23314 0.50908 0.24596 0.50866 0.25934 0.50296 0.21217 0.50578 0.22998 0.51386 0.21168 0.46146 0.12916 0.51048 0.24808 0.49091 0.17421 0.49194 0.16545 1.5103 2.6923 -3.0774 4.3588 -116.0709 -113.3473 -127.0588 -0.4689 16.9618 5.0878 2.7548 5.4784 -8.2332 -0.4689 16.9618 5.0878 210.3864 -27.3130 -64.1401 6.8540 87.5612 -32.9140 79.6424 8.6824 -14.4172 -14.8680 -6657.6980 -963.6631 -820.7326 -251.1147 614.3671 -258.9844 66.4551 196.7065 95.2675 -1313.0313 -1561.7923 -291.1865 297.0205 71.4221 -99.8109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787104 0.000000 1.755380 2.998593 0.000000 1.740530 3.225053 2.764112 0.000000 1.587203 4.221310 2.773387 2.822620 0.000000 5.553539 3.719163 4.414329 6.009460 6.910172 0.000000 7.409720 5.946227 5.970231 7.782493 8.675879 2.299352 0.000000 6.068006 4.502021 5.011630 7.109205 7.058850 2.486356 3.652088 0.000000 8.141867 6.883664 6.815102 9.209084 8.986704 4.099305 3.780017 2.461358 0.000000 9.356910 8.144058 7.817095 10.143570 10.323788 4.691090 3.112981 4.242033 2.362432 0.000000 3.171325 1.488159 2.491984 3.852087 4.560180 2.499955 4.637827 3.339331 5.582382 6.737352 0.000000 4.615138 2.376290 3.879843 4.963963 6.070697 1.468580 3.716787 3.098238 5.224178 6.116106 1.542580 0.000000 2.755184 2.472797 1.489169 3.242539 4.109421 3.072315 4.699205 4.229139 6.093355 6.901870 1.535600 2.571653 0.000000 1.898050 1.452900 2.810619 2.805728 3.033252 4.922069 7.094351 5.247804 7.592718 9.043401 2.456679 3.714991 3.038872 0.000000 6.141228 4.502540 4.904724 6.908147 7.308236 1.400584 2.334185 1.365487 2.720492 3.698275 3.189949 2.551699 3.822588 5.493614 0.000000 6.446690 4.819990 5.163562 6.664029 7.827509 1.406942 1.345004 3.582381 4.516289 4.358866 3.637385 2.586313 3.758006 6.058430 2.246005 0.000000 7.235162 5.774429 5.815614 7.906771 8.379052 2.242939 1.408524 2.490381 2.412836 2.448554 4.404516 3.673457 4.710392 6.789645 1.420941 2.169458 0.000000 8.189578 6.880217 6.737480 9.041853 9.176934 3.576227 2.595695 2.875302 1.376162 1.367518 5.499735 4.929251 5.821663 7.758903 2.419452 3.582170 1.427137 0.000000 7.161400 5.821628 6.017906 8.314201 7.992251 3.618928 4.104237 1.368486 1.368126 3.605078 4.638811 4.436863 5.373003 6.446874 2.259374 4.441653 2.718445 2.359556 0.000000 3.440314 2.136534 2.711400 4.523373 4.559957 2.772875 4.811424 2.671551 4.950784 6.416906 1.109230 2.185756 2.186923 2.660125 2.946064 4.054974 4.251895 5.116778 3.876795 0.000000 4.804798 2.608621 4.193907 4.753476 6.356396 2.103258 4.004475 4.154792 6.141734 6.749425 2.179971 1.104088 2.807497 4.028411 3.424048 2.696685 4.316061 5.674957 5.464458 3.098092 0.000000 5.130212 2.549369 4.645307 5.560814 6.529427 2.111789 4.304530 3.057611 5.303501 6.432085 2.155868 1.103528 3.499723 3.853162 2.838492 3.299995 4.068432 5.190068 4.382491 2.491496 1.790080 0.000000 3.661558 3.442625 2.060404 4.207564 4.830182 2.800286 3.967372 3.934811 5.434308 6.026772 2.195739 2.865783 1.102007 4.042616 3.362429 3.253157 3.995594 5.046863 4.916105 2.561105 3.200070 3.869815 0.000000 3.000710 2.678846 2.132469 2.840970 4.461087 3.468968 4.984965 5.086347 6.935233 7.517417 2.179298 2.832753 1.107983 3.376246 4.495346 3.890498 5.276310 6.511242 6.281092 3.102377 2.617342 3.801859 1.813215 0.000000 2.489301 2.063343 3.757101 2.936121 3.415054 5.760245 7.979709 6.166486 8.564618 10.029993 3.381510 4.430988 3.978973 1.099557 6.414548 6.871193 7.730372 8.735049 7.385374 3.671992 4.580850 4.428180 5.033181 4.104340 0.000000 2.442500 2.133868 3.129065 3.748752 3.155389 5.089110 7.240319 4.870364 7.168722 8.841136 2.745870 4.036612 3.498985 1.107983 5.380875 6.345284 6.721908 7.523482 5.944558 2.476892 4.598637 4.034675 4.336035 4.103665 1.816273 0.000000 6.551432 4.955435 5.371102 6.479760 8.005741 2.185154 2.161372 4.577835 5.600429 5.273537 3.971324 2.895618 3.916046 6.248494 3.283086 1.088544 3.229818 4.619306 5.511565 4.624708 2.564197 3.673988 3.543855 3.733751 6.963846 6.708400 0.000000 2.325380 4.203963 3.243438 0.991353 2.947091 6.788888 8.414688 7.915060 9.914848 10.757201 4.720604 5.837803 3.898960 3.711227 7.677174 7.338378 8.595025 9.711769 9.074668 5.358551 5.590954 6.497944 4.739742 3.449507 3.805203 4.575232 7.104748 0.000000 7.446373 6.218949 6.453738 8.743391 8.120039 4.546433 5.197393 2.095184 2.089298 4.450409 5.179872 5.158253 6.000309 6.658848 3.255655 5.482467 3.811972 3.326842 1.093945 4.268832 6.233125 4.972141 5.642624 6.972481 7.558151 5.995248 6.536831 9.509976 0.000000 10.066817 8.925162 8.533360 10.953733 10.942665 5.589673 4.127452 4.795768 2.544178 1.018078 7.523341 6.977904 7.716800 9.749807 4.482044 5.354276 3.358633 2.062607 3.904936 7.096841 7.673079 7.230403 6.838280 8.397231 10.748886 9.458338 6.286310 11.562256 4.558200 0.000000 9.604961 8.390188 8.024375 10.237404 10.643068 4.796620 2.828407 4.853514 3.287869 1.017818 6.982959 6.262591 7.020409 9.370085 4.057037 4.165702 2.660037 2.073234 4.427947 6.814407 6.747446 6.672753 6.109115 7.507733 10.341770 9.280455 4.936415 10.814469 5.351406 1.772330 0.000000 0.8268708 0.1530780 0.1464017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8700 LenP2D= 27949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.64D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1264.35356181196 -1264.17101941954 0.182542392426 -1264.61671495402 -0.445695534485 -1264.71671025712 -0.099995303101 -1264.79721668827 -0.080506431152 -1264.80143326319 -0.004216574917 -1264.80228731233 -0.000854049136 -1264.80250072189 -0.000213409558 -1264.80251963848 -0.000018916596 -1264.80252354219 -0.000003903706 -1264.80250584766 0.000017694528 -1264.80250541248 0.000000435182 -1264.80250615350 -0.000000741018 -1264.80250620168 -0.000000048189 -1264.80250622878 -0.000000027099 -1264.80250622929 -0.000000000506 -1264.80250622934 -0.000000000046 -1264.80250622939 -0.000000000054 -1264.80250623 18 1.260492140984e+03 -6.176848862355e+03 2.048600483135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94192649e-01 1.05921345e+00 -1.21073480e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025234995 -0.003141940 -0.063797050 0.006567648 -0.001796818 -0.024843219 0.017236104 0.004283148 0.018577877 -0.017229694 0.028938500 -0.019711773 -0.072414248 -0.051751480 0.092059569 0.004347974 0.013034617 -0.002303018 0.006834755 0.008063494 0.002035403 -0.012031461 0.004408664 -0.007471983 0.000508288 0.001584373 -0.000262043 -0.004455145 0.000144695 -0.002162223 0.007403713 0.009055592 -0.005382532 0.005003611 -0.007512402 -0.005214688 0.031742948 0.012762983 0.006010245 -0.007292657 -0.000371498 -0.012517861 0.015447316 -0.000516426 0.008280388 -0.000874926 -0.024634514 0.004174397 -0.012069604 -0.006241862 -0.005034292 -0.001460172 -0.004824059 0.000423435 0.005589162 0.001227433 0.002593732 0.000595363 0.005149965 -0.000561099 0.003048418 -0.002479910 0.006640851 -0.001184316 0.006765931 0.007935499 0.000461210 0.000401018 -0.008017628 0.001052960 -0.002688059 -0.004102819 -0.003980378 0.000731633 0.010997289 -0.001186339 0.000363289 0.008073911 -0.002384793 0.003715735 -0.002234602 0.003813720 -0.002315327 -0.003250944 -0.000849517 0.006672896 -0.001937481 0.004522848 -0.007456816 0.004008841 -0.001997782 0.008427147 -0.003006183 0.092059569 0.017409564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.83267793377 -1264.83268902923 -0.000011095458 -1264.83268287289 0.000006156341 -1264.83269052852 -0.000007655627 -1264.83269068085 -0.000000152334 -1264.83269070663 -0.000000025776 -1264.83269070794 -0.000000001311 -1264.83269070799 -0.000000000048 -1264.83269070796 0.000000000031 -1264.83269071 9 1.259784742545e+03 -6.133930060341e+03 2.027654948224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74231 1.22722 0.95497 1.02629 1.04149 0.30946 1.82862 1.82911 1.83156 0.16576 0.16575 0.16435 0.54120 0.54912 0.58966 0.28247 0.28732 0.20891 1.13242 0.85933 0.94824 0.91709 1.02777 1.25409 1.11771 0.22353 0.39276 0.36406 1.13249 0.85929 0.94462 0.94885 1.03399 1.23558 1.11153 0.33579 0.46939 0.41133 1.13239 0.85950 0.93714 0.95897 1.15356 1.12850 1.14730 0.43110 0.43719 0.48893 1.13276 0.85900 0.97108 1.00448 1.11805 1.13529 1.04956 0.44869 0.47174 0.40238 1.15920 0.83100 0.82877 0.70246 1.00743 0.98902 1.09021 0.16621 0.06959 0.32478 1.15983 0.83026 0.88865 0.77774 0.97433 1.03963 0.88534 0.10813 0.20752 0.20778 1.15975 0.83032 0.88483 0.74518 1.04504 0.97346 0.91290 0.20285 0.06757 0.22887 1.15972 0.83040 0.88424 0.72836 1.04390 0.93937 0.95541 0.20485 0.00185 0.31256 1.15906 0.83134 0.82122 0.73930 1.01165 1.00446 1.13959 0.25582 0.20513 0.44072 1.17445 0.81402 0.74638 0.55388 0.76516 0.92147 0.86159 0.00202 0.12933 0.05738 1.17428 0.81419 0.73311 0.67790 0.78839 0.96421 0.89943 0.08113 0.17952 0.12265 1.17441 0.81414 0.74608 0.61605 0.86267 0.89411 0.83122 0.13225 0.09577 0.13022 1.17435 0.81411 0.73003 0.77006 0.86614 0.88475 0.86843 0.15151 0.15514 0.17367 1.17428 0.81406 0.76666 0.27254 0.86321 0.89617 0.83768 0.07480 0.00777 0.14226 1.17441 0.81421 0.77895 0.43197 0.86498 0.84761 0.85423 0.14548 0.11799 0.19692 1.17420 0.81401 0.75194 0.38016 0.91269 0.84934 0.88271 0.05969 0.10723 0.17006 1.17442 0.81408 0.77874 0.24430 0.86322 0.87858 0.80609 0.09507 -0.00147 0.17248 1.17447 0.81423 0.78288 0.47323 0.81952 0.95296 0.78019 0.20495 0.15445 0.20539 0.50855 0.20178 0.50985 0.25827 0.50743 0.22066 0.51066 0.24287 0.50909 0.26563 0.50637 0.20487 0.50451 0.23322 0.51158 0.21687 0.46880 0.13439 0.51520 0.23878 0.48613 0.17785 0.48660 0.16780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H 1.254446 -0.237002 -0.482872 -0.674580 -0.593040 -0.168676 -0.079222 -0.050777 -0.060643 -0.608289 -0.025684 -0.434807 -0.296923 -0.588181 0.150574 -0.226748 -0.102029 0.174478 -0.362267 0.289668 0.231877 0.271912 0.246473 0.225283 0.288754 0.262268 0.271546 0.396812 0.246027 0.336025 0.345596 0.00000 6.67368090e-01 1.11237021e+00 -1.22826684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6963 2.8274 -3.1219 4.5407 -115.5473 -114.1184 -128.0951 -1.6281 16.1016 5.2286 3.7063 5.1352 -8.8415 -1.6281 16.1016 5.2286 215.7360 -22.2988 -68.9839 8.2962 86.2321 -25.9690 85.1617 12.8489 -16.5996 -17.9233 -6790.8214 -977.9644 -881.4213 -314.1890 601.9670 -306.0757 86.5210 229.7102 117.7791 -1356.5753 -1605.5620 -304.6507 319.4230 82.5324 -127.4774 0 -1264.8326907 7.926E-9 3.53E-5 2.7555257,3.8178808,-6.5734065,-1.2104172,11.9711743,3.8873025 C01 [X(C9H12N5O4P1)] 0.6673681 1.1123702 -1.2282668 @ 0.000069645 0.000009339 0.000028160 -0.000086778 -0.000029848 0.000095603 -0.000091611 0.000081618 0.000012247 0.000018744 -0.000024324 -0.000019313 0.000039209 0.000037078 -0.000076694 -0.000005462 0.000023833 -0.000029921 -0.000022503 -0.000016840 0.000024971 0.000020637 0.000017068 -0.000020000 -0.000018040 -0.000013166 -0.000019428 -0.000020239 -0.000016215 0.000007190 0.000026773 0.000020830 0.000006417 0.000006097 0.000005308 0.000034942 -0.000037820 -0.000116760 -0.000031254 0.000107653 0.000000154 -0.000063213 -0.000049385 -0.000042546 0.000028221 -0.000018780 0.000013361 -0.000002153 0.000041683 0.000026488 -0.000021839 0.000027009 0.000001803 -0.000052839 -0.000011899 0.000027240 0.000074452 0.000004520 -0.000009656 -0.000009805 0.000006517 -0.000004054 -0.000018104 -0.000006725 -0.000013636 -0.000010244 0.000016673 0.000012064 0.000008953 0.000005960 0.000010895 0.000010134 -0.000022335 0.000005686 0.000011704 -0.000019089 -0.000010387 -0.000006653 0.000011732 0.000003374 0.000004604 -0.000016499 -0.000005860 0.000064187 0.000011735 -0.000011097 -0.000025795 0.000001584 0.000021246 -0.000009807 0.000010994 -0.000002996 0.000005277 273.1011609999999 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000189926 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H12N5O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1011609999999 0 1 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6273.inp" -scrdir="/scratch/" chk=000189926-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 000189926 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 31 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000405 0.000080 0.061423 0.018905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.321967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.6576674197 222 516 222 74 74 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787105 0.000000 1.755380 2.998594 0.000000 1.740529 3.225053 2.764112 0.000000 1.587203 4.221311 2.773387 2.822620 0.000000 5.553539 3.719163 4.414329 6.009459 6.910172 0.000000 7.409720 5.946227 5.970231 7.782493 8.675879 2.299353 0.000000 6.068006 4.502022 5.011630 7.109205 7.058850 2.486356 3.652088 0.000000 8.141868 6.883664 6.815102 9.209083 8.986705 4.099306 3.780017 2.461357 0.000000 9.356911 8.144059 7.817096 10.143570 10.323789 4.691091 3.112981 4.242033 2.362432 0.000000 3.171326 1.488159 2.491984 3.852086 4.560181 2.499955 4.637827 3.339331 5.582382 6.737352 0.000000 4.615139 2.376290 3.879843 4.963963 6.070698 1.468579 3.716787 3.098239 5.224177 6.116106 1.542581 0.000000 2.755184 2.472798 1.489168 3.242538 4.109420 3.072315 4.699206 4.229139 6.093355 6.901870 1.535600 2.571653 0.000000 1.898051 1.452900 2.810619 2.805728 3.033253 4.922068 7.094350 5.247804 7.592718 9.043401 2.456678 3.714991 3.038871 0.000000 6.141228 4.502540 4.904724 6.908146 7.308236 1.400584 2.334185 1.365488 2.720492 3.698275 3.189948 2.551698 3.822587 5.493614 0.000000 6.446690 4.819989 5.163562 6.664028 7.827509 1.406942 1.345004 3.582381 4.516289 4.358866 3.637384 2.586312 3.758006 6.058429 2.246005 0.000000 7.235163 5.774429 5.815614 7.906771 8.379052 2.242939 1.408525 2.490380 2.412836 2.448555 4.404516 3.673456 4.710392 6.789645 1.420940 2.169459 0.000000 8.189579 6.880217 6.737480 9.041853 9.176934 3.576228 2.595695 2.875302 1.376162 1.367519 5.499735 4.929251 5.821663 7.758903 2.419452 3.582170 1.427137 0.000000 7.161401 5.821628 6.017907 8.314201 7.992251 3.618928 4.104236 1.368486 1.368126 3.605078 4.638812 4.436863 5.373003 6.446874 2.259374 4.441653 2.718445 2.359555 0.000000 3.440314 2.136534 2.711400 4.523372 4.559957 2.772875 4.811424 2.671551 4.950784 6.416907 1.109230 2.185757 2.186923 2.660125 2.946064 4.054973 4.251894 5.116778 3.876796 0.000000 4.804798 2.608621 4.193907 4.753475 6.356396 2.103257 4.004475 4.154792 6.141734 6.749425 2.179970 1.104088 2.807498 4.028410 3.424048 2.696684 4.316061 5.674958 5.464459 3.098092 0.000000 5.130213 2.549369 4.645307 5.560814 6.529428 2.111789 4.304530 3.057612 5.303501 6.432086 2.155869 1.103528 3.499723 3.853162 2.838492 3.299994 4.068432 5.190068 4.382491 2.491497 1.790080 0.000000 3.661558 3.442625 2.060404 4.207564 4.830182 2.800286 3.967371 3.934810 5.434308 6.026772 2.195739 2.865783 1.102007 4.042616 3.362428 3.253156 3.995593 5.046863 4.916105 2.561104 3.200070 3.869815 0.000000 3.000710 2.678846 2.132469 2.840969 4.461087 3.468968 4.984965 5.086348 6.935234 7.517418 2.179298 2.832753 1.107983 3.376245 4.495346 3.890498 5.276310 6.511242 6.281092 3.102377 2.617342 3.801859 1.813215 0.000000 2.489302 2.063343 3.757101 2.936121 3.415054 5.760245 7.979709 6.166486 8.564619 10.029994 3.381510 4.430989 3.978974 1.099557 6.414548 6.871193 7.730372 8.735050 7.385375 3.671992 4.580850 4.428181 5.033181 4.104340 0.000000 2.442500 2.133868 3.129065 3.748752 3.155389 5.089109 7.240318 4.870364 7.168722 8.841136 2.745870 4.036612 3.498985 1.107983 5.380875 6.345283 6.721907 7.523482 5.944558 2.476892 4.598637 4.034676 4.336035 4.103665 1.816273 0.000000 6.551433 4.955436 5.371102 6.479759 8.005741 2.185154 2.161372 4.577835 5.600430 5.273537 3.971324 2.895618 3.916047 6.248494 3.283086 1.088544 3.229819 4.619307 5.511565 4.624708 2.564198 3.673988 3.543855 3.733751 6.963846 6.708400 0.000000 2.325379 4.203963 3.243438 0.991353 2.947091 6.788888 8.414688 7.915060 9.914848 10.757202 4.720604 5.837803 3.898961 3.711227 7.677174 7.338378 8.595025 9.711769 9.074669 5.358551 5.590954 6.497944 4.739743 3.449508 3.805203 4.575232 7.104748 0.000000 7.446374 6.218950 6.453738 8.743391 8.120039 4.546433 5.197393 2.095184 2.089298 4.450409 5.179872 5.158253 6.000309 6.658848 3.255655 5.482467 3.811972 3.326841 1.093945 4.268832 6.233125 4.972142 5.642623 6.972481 7.558151 5.995248 6.536831 9.509977 0.000000 10.066817 8.925163 8.533360 10.953733 10.942665 5.589674 4.127452 4.795768 2.544178 1.018078 7.523342 6.977903 7.716800 9.749807 4.482044 5.354276 3.358633 2.062607 3.904935 7.096841 7.673079 7.230403 6.838280 8.397232 10.748886 9.458338 6.286311 11.562257 4.558200 0.000000 9.604961 8.390188 8.024375 10.237404 10.643068 4.796620 2.828407 4.853514 3.287869 1.017818 6.982959 6.262590 7.020409 9.370085 4.057037 4.165702 2.660037 2.073234 4.427946 6.814407 6.747446 6.672753 6.109115 7.507733 10.341770 9.280455 4.936415 10.814469 5.351406 1.772331 0.000000 C9H12N5O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1011609999999 AuxInfo=1/0/N:12,13,19,16,14,11,17,18,15,10,9,8,7,6,4,5,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2,16.1,19.4/rA:31P4OOOO1NN2N2N2NCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;;;;s2;s6s11;s3s11;s1s2;s6s8;s6s7;s7s15;s9s10s17;s8s9;s11;s12;s12;s13;s13;s14;s14;s16;s4;s19;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8268708 0.1530780 0.1464017 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= 10153 NPrTT= 51794 LenC2= 8700 LenP2D= 27949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.64D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1264.37652542841 -1263.99790375390 0.378621674514 -1264.46679460720 -0.468890853298 -1264.72714362537 -0.260349018171 -1264.82154668251 -0.094403057142 -1264.82867511699 -0.007128434477 -1264.83184110314 -0.003165986152 -1264.83253058864 -0.000689485506 -1264.83259955281 -0.000068964172 -1264.83261387342 -0.000014320600 -1264.83269909112 -0.000085217704 -1264.83269258891 0.000006502207 -1264.83269992426 -0.000007335349 -1264.83269997163 -0.000000047365 -1264.83270007735 -0.000000105725 -1264.83270008202 -0.000000004672 -1264.83270008230 -0.000000000275 -1264.83270008234 -0.000000000045 -1264.83270008231 0.000000000032 -1264.83270008 19 1.259784675294e+03 -6.133930134084e+03 2.027655091288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 3.74D+02 1.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 1.78D+02 2.46D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 7.86D-01 8.09D-02. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 7.08D-04 1.94D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 1.42D-07 2.87D-05. 12 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 1.28D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 2.26D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.367 6.559 163.331 22.721 -8.456 118.229 369.319 7.716 348.656 71.210 -14.436 226.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2174.700S 2017-10-24T00:15:21.000+02:00 -76.50113 -18.81049 -18.80356 -18.79963 -18.75549 -14.08541 -14.03389 -14.01891 -14.01280 -14.00525 -10.00520 -9.99051 -9.98654 -9.98627 -9.98555 -9.97518 -9.97501 -9.97036 -9.94871 -6.47291 -4.69007 -4.68933 -4.68710 -0.99042 -0.97179 -0.96662 -0.93843 -0.91322 -0.88850 -0.87235 -0.84435 -0.80258 -0.74867 -0.71409 -0.67778 -0.65663 -0.62364 -0.60776 -0.59842 -0.55774 -0.55282 -0.52867 -0.50762 -0.49134 -0.48257 -0.47391 -0.46802 -0.45369 -0.44366 -0.43465 -0.42716 -0.41877 -0.41366 -0.40649 -0.39234 -0.38886 -0.38068 -0.35772 -0.35646 -0.34194 -0.33343 -0.32906 -0.30890 -0.29155 -0.27286 -0.27055 -0.26551 -0.25894 -0.25194 -0.24801 -0.24255 -0.22969 -0.21226 -0.20874 -0.07321 -0.05376 -0.04867 -0.02351 -0.02060 -0.00271 0.03350 0.04101 0.05338 0.06253 0.08126 0.08208 0.08347 0.08987 0.09476 0.09702 0.10252 0.10605 0.12011 0.12630 0.12911 0.13777 0.14416 0.15342 0.16542 0.17110 0.17501 0.19215 0.20067 0.20906 0.22157 0.22959 0.23597 0.24879 0.25331 0.25981 0.26514 0.27100 0.27785 0.28844 0.29188 0.29726 0.30428 0.30882 0.32240 0.32524 0.33480 0.34195 0.35454 0.35998 0.37106 0.38396 0.39504 0.39962 0.40654 0.41338 0.42198 0.42490 0.43951 0.45020 0.46002 0.47250 0.48917 0.49032 0.50830 0.51618 0.52055 0.55750 0.57788 0.57966 0.58995 0.60050 0.61009 0.61676 0.63915 0.66047 0.66657 0.68080 0.68287 0.70575 0.71377 0.72662 0.74435 0.75563 0.77782 0.78922 0.79891 0.80976 0.81790 0.82068 0.83725 0.84465 0.85181 0.86466 0.89337 0.90527 0.91569 0.93855 0.96136 0.97291 0.98476 0.99402 1.01352 1.03812 1.06327 1.07781 1.10286 1.11861 1.13493 1.15163 1.15938 1.18029 1.20027 1.21382 1.27767 1.31092 1.35207 1.40499 1.43693 1.44551 1.46538 1.52336 1.53152 1.64836 1.71450 4.61337 4.62954 4.71570 6.22578 22.33614 22.42504 22.44292 22.48732 22.51006 22.55428 22.57863 22.60804 22.69924 31.43943 31.46272 31.51131 31.53474 31.55272 41.39707 41.45631 41.49347 41.51301 166.58646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H 1.254527 -0.236905 -0.482876 -0.674576 -0.593069 -0.168754 -0.079217 -0.050846 -0.060741 -0.608290 -0.026094 -0.434767 -0.296890 -0.588135 0.150718 -0.226709 -0.102110 0.174563 -0.362187 0.289752 0.231882 0.271933 0.246470 0.225296 0.288743 0.262271 0.271556 0.396807 0.246043 0.336010 0.345595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O N N N N N C C C C C C C C C 1.254527 -0.236905 -0.482876 -0.277769 -0.593069 -0.168754 -0.079217 -0.050846 -0.060741 0.073315 0.263658 0.069049 0.174875 -0.037121 0.150718 0.044848 -0.102110 0.174563 -0.116145 0.00000 -7.97303855e-01 1.54604621e+00 4.06309423e-01 2.15366624e+02 6.55885312e+00 1.63330504e+02 2.27205465e+01 -8.45648674e+00 1.18228843e+02 -9.5238 -4.5616 -0.0016 -0.0012 -0.0007 2.1189 18.8629 26.7508 33.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6378 26.6923 33.9265 65.0382 108.9091 141.8480 168.6521 179.3128 188.6539 215.3303 224.9711 250.8340 269.9291 285.6855 298.4198 307.7574 320.4604 338.4595 385.4976 411.9456 441.6094 508.8537 523.0839 530.7733 549.9260 553.4390 569.0760 578.7984 581.9881 643.9367 667.9670 668.8721 700.4337 718.2391 749.2192 790.7006 803.1522 821.0441 848.3832 876.4679 925.7377 931.4109 949.4910 959.4344 986.5743 1002.6968 1026.0944 1043.4118 1056.2705 1070.6170 1114.1615 1147.6104 1176.3336 1213.0656 1223.5246 1230.9657 1242.4737 1294.7201 1296.4864 1313.0745 1316.1376 1324.8770 1338.7214 1363.1620 1367.9412 1376.1420 1383.5154 1410.2043 1431.5068 1442.1760 1455.9457 1475.7250 1545.8736 1578.6000 1633.1054 2992.0498 2993.9164 3003.6784 3027.3855 3091.9359 3094.6826 3125.6480 3167.7855 3227.0226 3538.9131 3590.3145 3693.8415 6.8406 5.5168 7.0070 6.2427 6.5093 4.0274 6.0735 7.0914 6.9852 2.7823 3.1440 3.3652 3.2101 3.3704 4.7241 2.3778 6.6800 2.6020 6.0352 4.8393 2.8342 8.9598 1.2262 4.1881 1.0852 3.4228 6.5343 4.9720 4.8364 4.4722 8.3417 8.2628 7.0575 6.6194 6.7199 3.2777 2.8277 2.1378 5.4823 2.3724 1.7395 1.4326 6.0463 2.4644 1.6454 2.5503 4.0791 3.4753 3.0397 5.2301 2.5429 2.5422 2.0003 1.1485 1.7351 1.8019 1.4410 1.9141 4.2133 1.2331 4.1681 1.2482 1.6725 1.7445 1.5660 1.3868 5.4435 1.0837 2.5422 1.0995 1.6479 2.1184 6.6907 1.9267 2.6833 1.0738 1.0651 1.0720 1.0591 1.1049 1.1035 1.1005 1.0922 1.0985 1.0443 1.0661 1.1056 0.0014 0.0023 0.0048 0.0156 0.0455 0.0477 0.1018 0.1343 0.1465 0.0760 0.0938 0.1247 0.1378 0.1621 0.2479 0.1327 0.4042 0.1756 0.5284 0.4839 0.3257 1.3669 0.1977 0.6952 0.1934 0.6177 1.2468 0.9814 0.9652 1.0926 2.1929 2.1780 2.0400 2.0119 2.2224 1.2074 1.0747 0.8491 2.3249 1.0738 0.8783 0.7322 3.2116 1.3365 0.9436 1.5107 2.5304 2.2292 1.9982 3.5321 1.8598 1.9726 1.6308 0.9957 1.5304 1.6087 1.3106 1.8904 4.1726 1.2527 4.2539 1.2908 1.7660 1.9099 1.7266 1.5474 6.1390 1.2697 3.0694 1.3474 2.0581 2.7182 9.4204 2.8289 4.2164 5.6638 5.6252 5.6982 5.7190 6.2237 6.2269 6.3347 6.4576 6.7398 7.7060 8.0969 8.8881 0.4879 0.2740 0.4792 0.7362 4.6640 6.7314 2.6806 0.1313 4.1969 4.4919 18.9141 14.1975 12.3476 0.4296 10.5372 58.4954 41.2158 82.9886 1.6823 6.6783 7.5074 3.6697 268.7084 3.9823 0.2490 1.1707 20.7041 48.7880 8.7707 60.6412 46.2024 143.7319 4.6987 72.6182 28.8884 25.0302 7.8241 6.6495 8.6892 18.8625 53.2284 11.8698 41.8048 12.6151 41.9082 52.0354 24.1482 115.6806 94.9340 101.8125 1.6677 7.1978 13.2104 3.3491 32.1407 13.0181 49.3768 7.4414 59.0855 6.5503 55.2447 2.4217 12.2232 44.4677 8.1352 4.1650 6.7575 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