Gaussian 09 GINC-KIMIK2071 CBGUSER 000250375 EM64L-G09RevD.01 10-Feb-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 178.12649999999996 0 1 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5467.inp" -scrdir="/scratch/" chk=000250375.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250375 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 14 6 9 21 9 13 14 28 29 6 7 15 16 17 18 8 19 20 22 23 24 10 12 25 12 13 14 26 27 1.2222 1.4836 1.3771 1.0188 1.3941 1.3459 1.4023 1.0021 1.0092 1.5346 1.5352 1.1087 1.1087 1.1157 1.1156 1.5261 1.1084 1.1085 1.0964 1.0967 1.0963 1.4239 1.3856 1.0834 1.4099 1.4101 1.4783 1.0956 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 14 14 28 6 6 6 7 7 15 2 2 2 5 5 17 5 5 5 8 8 19 7 7 7 22 22 23 2 2 3 9 9 12 12 12 13 10 10 11 3 3 11 1 1 4 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 21 21 13 28 29 29 7 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 22 23 24 23 24 24 3 10 10 12 25 25 13 14 14 11 26 26 11 27 27 4 11 11 122.742 118.2648 118.9344 118.0428 123.0895 118.6939 116.0175 110.7043 110.3979 110.3796 109.67 109.6903 105.886 110.0785 109.5982 109.3411 110.3661 110.3716 107.0294 111.4283 110.0136 110.0088 109.6435 109.6364 105.9625 111.8049 111.1055 111.8137 107.2344 107.3826 107.2457 114.2607 123.9837 121.7554 118.3596 121.0614 120.5773 118.1204 118.1807 123.6461 120.3997 120.6212 118.9789 123.2878 115.345 121.3628 118.6518 124.2127 117.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 21 21 21 6 6 21 21 13 13 9 9 28 28 29 29 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 3 3 9 9 25 25 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 17 18 5 17 18 3 10 3 10 2 10 11 27 1 11 1 11 2 17 18 2 17 18 2 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 12 25 12 25 11 26 11 26 10 26 10 26 3 27 3 27 1 4 1 4 -179.3478 -57.7827 59.2461 -2.1686 119.3965 -123.5747 178.2022 -1.952 1.041 -179.1132 179.0295 -0.8202 -0.5361 178.7026 -166.5021 13.8423 -4.0398 176.3047 -179.8284 59.065 -59.0394 58.5397 -62.5668 179.3288 -58.1833 -179.2898 62.6058 -179.9587 58.2187 -58.1483 -57.8995 -179.7221 63.9108 57.9915 -63.8311 179.8019 60.2667 -179.9662 -60.1787 -177.6966 -57.9294 61.8581 -61.7592 58.008 177.7954 -179.1315 1.3408 0.7032 -178.8245 0.7531 -179.106 -179.7168 0.4241 -2.0096 177.8519 -179.463 0.3985 1.9436 -177.2506 179.2471 0.0528 27.598 -152.7675 -149.7039 29.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5650 LenP2D= 18746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.27D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00298 0.00304 0.00421 0.00550 0.01112 0.01551 0.01658 0.01683 0.01713 0.01983 0.02000 0.02037 0.02114 0.02136 0.02158 0.03245 0.03507 0.03526 0.04288 0.04716 0.04809 0.04846 0.05489 0.05520 0.05554 0.08260 0.08334 0.08991 0.12162 0.12200 0.12602 0.13260 0.15736 0.15966 0.16000 0.16001 0.16003 0.16015 0.16031 0.16165 0.21837 0.21920 0.21963 0.22293 0.22364 0.23755 0.24441 0.24630 0.24970 0.25580 0.25974 0.28959 0.29337 0.30344 0.31999 0.32063 0.32741 0.32750 0.32768 0.32795 0.33784 0.33891 0.34078 0.34087 0.34182 0.34462 0.34950 0.35637 0.39752 0.41524 0.43326 0.44511 0.45282 0.46012 0.46173 0.47006 0.48794 0.50263 0.55237 0.83887 RFO step: Lambda=-1.29780792D-07. 1 2 3 0.00228338 0.00000287 0.00000000 0.00000103 0.00000035 0.00000035 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 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 2.40569 2.77265 2.60191 1.93184 2.60677 2.56178 2.62611 1.92194 1.92550 2.91243 2.91910 2.09655 2.09622 2.09993 2.09948 2.91680 2.09545 2.09537 2.09034 2.08814 2.09033 2.70757 2.64445 2.06555 2.69018 2.68325 2.82868 2.06916 2.07570 2.18458 2.08556 2.01303 2.05968 2.15615 2.04733 2.07884 1.96411 1.90663 1.90664 1.90841 1.90924 1.86626 1.93063 1.92377 1.92175 1.90992 1.90993 1.86670 1.96522 1.90798 1.90780 1.91110 1.91133 1.85729 1.93880 1.94222 1.93877 1.88073 1.87982 1.88078 2.01060 2.14450 2.12809 2.06704 2.10884 2.10731 2.03726 2.06021 2.18565 2.10380 2.12232 2.05706 2.17040 1.99015 2.12253 2.10443 2.12659 2.05216 3.12841 -1.04020 1.01515 -0.02144 2.09313 -2.13470 3.13932 -0.00046 0.00568 -3.13410 3.13333 -0.01005 -0.00121 3.12477 -3.08359 0.05475 0.01279 -3.13205 3.13749 1.01473 -1.02545 1.01437 -1.10839 3.13461 -1.02151 3.13891 1.09873 3.14026 1.01201 -1.01452 -1.02082 3.13412 1.10759 1.01755 -1.11069 -3.13723 1.04587 3.14141 -1.04620 -3.11083 -1.01530 1.08027 -1.08053 1.01500 3.11057 -3.13399 0.00921 0.00953 -3.13045 0.00224 -3.13731 -3.14097 0.00267 -0.01240 3.12723 3.14065 -0.00292 0.01231 -3.11254 3.14153 0.01668 0.10074 -3.03755 -3.02833 0.11656 0.00004 -0.00005 0.00003 0.00002 -0.00001 -0.00005 -0.00011 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00008 0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 -0.00004 0.00004 -0.00002 -0.00005 0.00005 0.00001 0.00004 -0.00006 0.00006 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00003 0.00005 -0.00004 0.00014 0.00004 -0.00010 0.00018 0.00029 0.00000 -0.00004 0.00011 0.00004 -0.00015 -0.00001 -0.00029 0.00013 0.00017 0.00002 0.00000 0.00000 -0.00004 -0.00005 0.00007 -0.00009 -0.00002 -0.00001 0.00004 0.00002 0.00006 0.00000 -0.00005 -0.00005 0.00003 0.00003 0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00008 -0.00011 -0.00011 0.00003 0.00007 0.00003 -0.00029 0.00026 0.00009 -0.00002 -0.00006 0.00018 -0.00014 -0.00004 0.00061 0.00059 0.00065 0.00034 0.00031 0.00037 -0.00030 0.00000 -0.00003 0.00027 0.00037 0.00008 0.00014 0.00003 -0.00016 0.00003 0.00034 0.00053 0.00029 0.00035 0.00024 0.00033 0.00038 0.00027 0.00024 0.00030 0.00018 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00015 0.00014 0.00015 0.00005 0.00005 0.00006 0.00000 0.00001 0.00002 0.00009 0.00010 0.00011 -0.00055 -0.00058 -0.00023 -0.00026 0.00017 0.00006 0.00020 0.00009 0.00003 0.00014 0.00026 0.00036 -0.00020 -0.00008 -0.00044 -0.00032 -0.00057 -0.00076 -0.00032 -0.00052 0.00002 -0.00009 0.00007 0.00002 0.00005 -0.00009 -0.00025 -0.00003 -0.00008 0.00010 0.00004 -0.00004 0.00000 0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00009 0.00003 -0.00002 -0.00010 -0.00003 0.00002 -0.00002 0.00008 0.00006 0.00010 -0.00016 0.00009 -0.00038 0.00018 0.00023 0.00003 -0.00003 -0.00002 0.00003 -0.00005 0.00004 0.00004 -0.00001 0.00016 -0.00004 -0.00004 -0.00010 -0.00005 0.00000 0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00009 -0.00008 0.00007 0.00002 -0.00009 0.00000 -0.00021 0.00021 -0.00010 0.00016 -0.00004 0.00016 -0.00006 -0.00010 0.00149 0.00145 0.00141 0.00128 0.00124 0.00121 -0.00051 -0.00044 -0.00032 -0.00024 0.00050 0.00043 -0.00047 0.00085 -0.00064 -0.00065 -0.00005 -0.00006 0.00060 0.00062 0.00080 0.00056 0.00059 0.00076 0.00054 0.00057 0.00074 0.00037 0.00041 0.00033 0.00038 0.00041 0.00034 0.00041 0.00045 0.00037 0.00009 0.00012 0.00014 0.00006 0.00008 0.00010 0.00010 0.00013 0.00014 -0.00010 -0.00047 -0.00002 -0.00039 -0.00038 -0.00011 -0.00001 0.00026 0.00036 0.00010 -0.00004 -0.00031 0.00008 -0.00134 0.00051 -0.00091 -0.00084 -0.00083 -0.00128 -0.00127 -0.00006 -0.00013 0.00003 0.00006 0.00003 -0.00014 -0.00020 -0.00002 -0.00005 0.00004 0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00013 0.00018 0.00002 -0.00020 0.00015 0.00031 -0.00002 0.00004 0.00017 0.00014 -0.00031 0.00008 -0.00067 0.00031 0.00040 0.00005 -0.00002 -0.00002 -0.00001 -0.00011 0.00011 -0.00005 -0.00003 0.00015 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 0.00003 0.00000 0.00009 -0.00005 -0.00005 -0.00004 0.00008 0.00000 0.00007 0.00001 0.00005 -0.00006 0.00001 0.00018 -0.00019 -0.00004 0.00006 -0.00002 0.00003 -0.00050 0.00047 -0.00002 0.00013 -0.00010 0.00034 -0.00020 -0.00014 0.00210 0.00203 0.00206 0.00162 0.00155 0.00158 -0.00081 -0.00044 -0.00035 0.00002 0.00088 0.00051 -0.00032 0.00089 -0.00080 -0.00063 0.00028 0.00046 0.00090 0.00098 0.00104 0.00089 0.00097 0.00103 0.00078 0.00086 0.00092 0.00049 0.00052 0.00045 0.00049 0.00052 0.00045 0.00056 0.00059 0.00052 0.00014 0.00017 0.00020 0.00006 0.00009 0.00012 0.00019 0.00022 0.00025 -0.00065 -0.00106 -0.00025 -0.00066 -0.00021 -0.00005 0.00020 0.00036 0.00039 0.00023 0.00021 0.00005 -0.00012 -0.00142 0.00007 -0.00123 -0.00141 -0.00159 -0.00160 -0.00178 2.40563 2.77252 2.60194 1.93190 2.60680 2.56164 2.62591 1.92192 1.92545 2.91247 2.91920 2.09652 2.09622 2.09990 2.09949 2.91681 2.09543 2.09536 2.09035 2.08813 2.09034 2.70744 2.64462 2.06557 2.68998 2.68340 2.82899 2.06914 2.07574 2.18475 2.08569 2.01271 2.05976 2.15548 2.04764 2.07923 1.96416 1.90660 1.90661 1.90840 1.90913 1.86637 1.93058 1.92374 1.92190 1.90991 1.90991 1.86666 1.96517 1.90793 1.90778 1.91113 1.91133 1.85738 1.93876 1.94217 1.93873 1.88081 1.87982 1.88085 2.01061 2.14455 2.12803 2.06705 2.10902 2.10712 2.03722 2.06027 2.18563 2.10383 2.12182 2.05753 2.17038 1.99028 2.12243 2.10477 2.12639 2.05202 3.13051 -1.03816 1.01721 -0.01983 2.09469 -2.13312 3.13851 -0.00090 0.00534 -3.13408 3.13421 -0.00954 -0.00153 3.12566 -3.08439 0.05413 0.01308 -3.13159 3.13839 1.01571 -1.02441 1.01526 -1.10742 3.13565 -1.02073 3.13977 1.09966 3.14075 1.01254 -1.01407 -1.02033 3.13465 1.10804 1.01811 -1.11010 -3.13671 1.04601 3.14158 -1.04601 -3.11077 -1.01521 1.08039 -1.08034 1.01523 3.11083 -3.13464 0.00816 0.00927 -3.13111 0.00203 -3.13736 -3.14077 0.00302 -0.01201 3.12746 3.14086 -0.00286 0.01218 -3.11397 -3.14158 0.01545 0.09933 -3.03914 -3.02994 0.11477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.009114 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403736e-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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 14 6 9 21 9 13 14 28 29 6 7 15 16 17 18 8 19 20 22 23 24 10 12 25 12 13 14 26 27 1.273 1.4672 1.3769 1.0223 1.3794 1.3556 1.3897 1.017 1.0189 1.5412 1.5447 1.1094 1.1093 1.1112 1.111 1.5435 1.1089 1.1088 1.1062 1.105 1.1062 1.4328 1.3994 1.093 1.4236 1.4199 1.4969 1.095 1.0984 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 9 9 14 14 28 6 6 6 7 7 15 2 2 2 5 5 17 5 5 5 8 8 19 7 7 7 22 22 23 2 2 3 9 9 12 12 12 13 10 10 11 3 3 11 1 1 4 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 21 21 13 28 29 29 7 15 16 15 16 16 5 17 18 17 18 18 8 19 20 19 20 20 22 23 24 23 24 24 3 10 10 12 25 25 13 14 14 11 26 26 11 27 27 4 11 11 125.167 119.4935 115.3379 118.0107 123.5382 117.3036 119.1085 112.5352 109.2417 109.2422 109.3437 109.3911 106.9286 110.6169 110.224 110.1081 109.4305 109.4311 106.9542 112.5989 109.3191 109.3086 109.4979 109.5109 106.4148 111.0852 111.2812 111.0832 107.758 107.706 107.7607 115.1987 122.8707 121.9304 118.4325 120.8276 120.7398 116.7265 118.0416 125.2283 120.5389 121.6 117.861 124.3547 114.0269 121.6121 120.5748 121.8446 117.5803 -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 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 9 9 9 21 21 21 6 6 21 21 13 13 9 9 28 28 29 29 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 3 3 9 9 25 25 13 13 14 14 12 12 14 14 12 12 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 5 17 18 5 17 18 3 10 3 10 2 10 11 27 1 11 1 11 2 17 18 2 17 18 2 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 12 25 12 25 11 26 11 26 10 26 10 26 3 27 3 27 1 4 1 179.2446 -59.599 58.164 -1.2286 119.9278 -122.3093 179.8699 -0.0265 0.3257 -179.5707 179.5268 -0.5757 -0.0694 179.0362 -176.6765 3.1372 0.7329 -179.4534 179.765 58.1396 -58.7539 58.1191 -63.5063 179.6002 -58.5284 179.8462 62.9527 179.9235 57.984 -58.1278 -58.4886 179.572 63.4601 58.3015 -63.638 -179.7498 59.9242 179.9895 -59.9431 -178.2376 -58.1722 61.8952 -61.9099 58.1554 178.2228 -179.5647 0.5279 0.5458 -179.3617 0.1282 -179.7547 -179.9642 0.1529 -0.7102 179.177 179.9457 -0.1671 0.7051 -178.3357 -180.0036 0.9556 5.7721 -174.0391 -173.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394172 0.000000 4.777539 2.327623 0.000000 2.259142 6.391364 4.293277 0.000000 8.675594 2.473732 4.777040 8.839779 0.000000 7.208472 1.483580 3.730776 7.527559 1.534630 0.000000 9.655081 3.833679 6.160272 10.047348 1.535219 2.525447 0.000000 11.084302 5.002953 7.300719 11.351228 2.529357 3.886150 1.526070 0.000000 5.026768 1.377130 1.394133 5.069590 3.788087 2.511479 5.025248 6.300602 0.000000 4.259396 2.473115 2.461870 4.847864 4.481095 2.976505 5.413102 6.846099 1.423948 0.000000 2.389727 4.149373 2.425468 2.458165 6.543779 5.162962 7.681187 9.030740 2.775710 2.425855 0.000000 2.890674 3.702438 2.816070 3.688997 5.853395 4.359370 6.794230 8.231672 2.412845 1.385580 1.409908 0.000000 3.623766 3.562541 1.345855 2.966663 6.036002 4.854961 7.352487 8.565290 2.349286 2.776424 1.410100 2.418743 0.000000 1.222196 5.627602 3.789043 1.402286 8.013822 6.610369 9.116970 10.489203 4.253574 3.759249 1.478273 2.478245 2.546285 0.000000 8.924808 2.723368 4.844996 9.045655 1.108680 2.184095 2.175294 2.759087 4.041592 4.895923 6.780742 6.220877 6.138372 8.247063 0.000000 9.016769 2.720267 4.859728 8.932415 1.108677 2.183860 2.175554 2.760135 4.044748 4.890411 6.776668 6.215657 6.148148 8.245582 1.769531 0.000000 7.036246 2.134531 4.089502 7.655076 2.188982 1.115708 2.773373 4.192650 2.814617 2.942684 5.211060 4.272628 5.078889 6.596756 2.550565 3.111197 0.000000 7.154635 2.131199 4.107895 7.519675 2.189003 1.115643 2.773224 4.193016 2.819914 2.933939 5.206299 4.265448 5.091547 6.595457 3.111358 2.550596 1.794028 0.000000 9.622826 4.130744 6.402748 10.051664 2.179484 2.758254 1.108387 2.166713 5.191712 5.394950 7.718453 6.740994 7.518973 9.114931 3.095606 2.539844 3.102547 2.539294 0.000000 9.535458 4.132103 6.390787 10.151397 2.179471 2.757641 1.108451 2.166671 5.188345 5.398790 7.720942 6.744610 7.510072 9.115132 2.540041 3.095805 2.538737 3.101336 1.770009 0.000000 7.007439 1.018830 2.472237 6.739054 2.551925 2.161151 4.067132 4.983820 2.071744 3.376676 4.682074 4.484583 3.814685 6.137784 2.530057 2.548815 2.883196 2.900501 4.506853 4.495866 0.000000 11.319431 5.176122 7.393099 11.556639 2.802952 4.222401 2.184939 1.096393 6.499748 7.161651 9.246235 8.534483 8.684320 10.710281 2.577399 3.127059 4.424459 4.769945 3.093012 2.537165 5.022551 0.000000 11.819191 5.935591 8.256547 12.213211 3.488987 4.695726 2.176457 1.096704 7.179590 7.582886 9.856226 8.960532 9.487079 11.293426 3.770199 3.770787 4.870128 4.870151 2.502566 2.502985 6.007348 1.765601 0.000000 11.392770 5.174445 7.402749 11.468802 2.802373 4.222507 2.185012 1.096345 6.501947 7.158553 9.243767 8.531425 8.691407 10.709753 3.124672 2.577905 4.769724 4.425691 2.537981 3.093059 5.031512 1.766993 1.765691 0.000000 4.942038 2.761093 3.441896 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12.333637 6.053882 5.743333 3.376041 4.505845 3.967263 2.084168 10.041047 9.928867 8.586630 8.453945 10.991246 11.091624 7.747440 12.547822 13.181138 12.458881 6.638258 4.617258 3.675945 1.705803 0.000000 2.9563567 0.2056852 0.1944563 -9.97937 -9.94457 -9.93811 -9.91704 -9.91022 -9.90897 -9.90793 -9.90458 -9.88786 -0.96076 -0.89055 -0.83460 -0.81471 -0.73909 -0.73457 -0.69541 -0.66121 -0.59996 -0.58537 -0.56282 -0.53913 -0.52772 -0.49485 -0.48384 -0.45979 -0.44274 -0.44166 -0.40877 -0.40432 -0.39671 -0.38552 -0.37372 -0.36435 -0.35548 -0.35073 -0.34003 -0.33448 -0.32667 -0.31245 -0.30215 -0.29490 -0.27122 -0.25634 -0.22233 -0.21251 -0.19629 -0.18378 -0.05607 -0.05150 0.02212 0.05950 0.07288 0.07569 0.08043 0.09703 0.10342 0.11248 0.12257 0.12468 0.13227 0.13485 0.14304 0.15379 0.17270 0.17411 0.17685 0.17723 0.18957 0.19281 0.20694 0.21635 0.22658 0.22688 0.23802 0.25104 0.25454 0.26410 0.26836 0.27589 0.28091 0.28704 0.29666 0.30095 0.30993 0.33014 0.33682 0.33920 0.35068 0.35333 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 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 1.13242 0.85928 0.96832 0.84126 1.26995 1.08948 1.05594 0.40379 0.27122 0.35477 1.15910 0.83117 0.81809 0.72404 0.94980 0.97203 1.19800 0.09387 0.14213 0.46994 1.15972 0.83038 0.88227 0.74099 0.96081 1.10013 0.87406 -0.04403 0.26458 0.30383 1.15914 0.83128 0.82745 0.72534 0.98015 1.03610 1.12799 0.21909 0.28241 0.45110 1.17428 0.81421 0.72274 0.63233 0.85803 0.88391 0.92491 0.05504 0.15386 0.20258 1.17434 0.81425 0.73112 0.63456 0.82738 0.85051 0.94683 0.05271 0.10440 0.20348 1.17428 0.81430 0.72465 0.60041 0.86036 0.88043 0.92212 0.03848 0.13660 0.18724 1.17422 0.81435 0.72600 0.67652 0.88254 0.91384 0.92458 0.14979 0.21082 0.22676 1.17443 0.81418 0.77850 0.26263 0.85025 0.91460 0.77938 -0.07066 0.14590 0.19233 1.17426 0.81417 0.74832 0.48838 0.93872 0.90917 0.81445 0.01852 0.11366 0.27472 1.17424 0.81403 0.75154 0.40891 0.90218 0.91847 0.83208 -0.09330 -0.23324 0.24746 1.17440 0.81395 0.75650 0.56144 0.93478 0.95610 0.71837 0.01761 0.14932 0.20855 1.17440 0.81404 0.76130 0.54276 0.88700 0.95369 0.75200 0.20487 0.18207 0.22116 1.17450 0.81398 0.79362 0.22486 0.91790 0.82887 0.76356 0.13882 0.06842 0.14233 0.51224 0.27810 0.51219 0.27757 0.51154 0.27306 0.51166 0.27471 0.51376 0.28732 0.51370 0.28670 0.49155 0.19017 0.51437 0.27068 0.51450 0.26183 0.51441 0.27098 0.51974 0.23070 0.51056 0.21776 0.51662 0.23165 0.50303 0.18866 0.49506 0.17858 4.2004 -1.3054 2.0852 4.8678 -75.2211 -84.5901 -86.6730 14.3473 -9.8158 0.2078 6.9403 -2.4287 -4.5116 14.3473 -9.8158 0.2078 -28.1746 4.7098 17.3929 -5.7982 -75.6914 52.5814 -10.6565 -1.7066 11.7264 -0.6691 -6198.5299 -500.4048 -141.0930 341.8314 -299.6772 -15.2175 7.3186 -64.3098 7.6670 -1192.4609 -1127.4966 -109.3067 6.1570 -46.9920 -3.6722 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 0 178.12649999999996 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433094 0.000000 4.876245 2.327217 0.000000 2.313349 6.446864 4.318017 0.000000 8.717661 2.473960 4.769047 8.910310 0.000000 7.235939 1.467223 3.725931 7.606902 1.541190 0.000000 9.726722 3.855097 6.182273 10.171951 1.544720 2.566366 0.000000 11.175176 5.043199 7.327979 11.473336 2.569241 3.944456 1.543502 0.000000 5.070554 1.376869 1.379445 5.117130 3.801443 2.524995 5.075179 6.359596 0.000000 4.244146 2.467803 2.458940 4.917748 4.508263 2.999574 5.487621 6.932105 1.432786 0.000000 2.423238 4.179992 2.454870 2.469419 6.588298 5.207930 7.770378 9.126264 2.805123 2.451397 0.000000 2.845608 3.714764 2.829293 3.750725 5.893181 4.395974 6.883699 8.331327 2.433189 1.399380 1.423582 0.000000 3.732711 3.569119 1.355634 2.963486 6.041680 4.863459 7.393592 8.610382 2.344584 2.773978 1.419916 2.420929 0.000000 1.273036 5.676808 3.844091 1.389676 8.076681 6.672804 9.225940 10.604679 4.301512 3.799860 1.496874 2.504149 2.590144 0.000000 8.998826 2.708631 4.822232 9.047183 1.109447 2.175575 2.179991 2.800679 4.035502 4.902538 6.804532 6.240628 6.128020 8.291875 0.000000 9.000806 2.711794 4.822998 9.005333 1.109269 2.175450 2.180472 2.799871 4.031606 4.891460 6.789912 6.225662 6.122107 8.274481 1.782709 0.000000 7.133691 2.124815 4.117862 7.728351 2.179348 1.111234 2.796384 4.234963 2.856416 2.994649 5.290994 4.342735 5.124281 6.697156 2.529501 3.093893 0.000000 7.133602 2.123177 4.112220 7.674282 2.179180 1.110997 2.801179 4.237308 2.845646 2.974337 5.267887 4.318814 5.111264 6.671670 3.093833 2.525561 1.785828 0.000000 9.650141 4.149575 6.424214 10.223832 2.179237 2.793399 1.108862 2.180480 5.242276 5.472235 7.811007 6.833505 7.560444 9.225434 3.094457 2.532826 3.119466 2.568988 0.000000 9.649492 4.147708 6.423738 10.261162 2.179070 2.794354 1.108820 2.180618 5.245774 5.483296 7.824456 6.848292 7.565524 9.241854 2.530827 3.094606 2.564689 3.128766 1.775938 0.000000 7.037256 1.022284 2.423468 6.735304 2.573367 2.162106 4.101866 5.037551 2.036068 3.353199 4.672573 4.469247 3.775944 6.148353 2.541144 2.559839 2.889510 2.899424 4.535898 4.524984 0.000000 11.436752 5.205492 7.407730 11.624316 2.837295 4.270803 2.198739 1.106160 6.545140 7.234204 9.326461 8.620644 8.715999 10.812258 2.615489 3.164985 4.460390 4.805426 3.107692 2.546776 5.066094 0.000000 11.916646 5.981710 8.295885 12.358866 3.531711 4.760607 2.200333 1.104995 7.250526 7.682873 9.967901 9.076342 9.546182 11.425982 3.815126 3.814871 4.918864 4.922986 2.524927 2.525001 6.067565 1.786115 0.000000 11.437134 5.206919 7.408076 11.591062 2.837409 4.270071 2.198709 1.106153 6.542219 7.225623 9.314984 8.608673 8.711473 10.798002 3.167085 2.614826 4.802701 4.458977 2.546470 3.107749 5.075890 1.786458 1.786139 0.000000 4.904544 2.748870 3.443996 5.884549 4.235066 2.700857 4.940460 6.454279 2.202889 1.093040 3.446707 2.171787 3.866739 4.675237 4.759932 4.749311 2.498572 2.479514 4.819495 4.831607 3.754587 6.845710 7.088547 6.836939 0.000000 2.477767 4.637993 3.923762 4.039625 6.634266 5.099117 7.462398 8.962257 3.443534 2.182416 2.163886 1.094951 3.409593 2.662506 7.045268 7.028697 4.915811 4.891191 7.319798 7.337172 5.466747 9.308362 9.619545 9.294409 2.531827 0.000000 4.131318 4.390370 2.063209 2.703460 6.823547 5.772154 8.245460 9.373360 3.307399 3.870694 2.204020 3.437649 1.098412 2.873572 6.815923 6.817739 6.081550 6.077017 8.464022 8.462627 4.387533 9.413517 10.353739 9.414711 4.962864 4.345367 0.000000 3.245091 6.218102 3.954873 1.017049 8.686719 7.493776 10.034492 11.253100 4.972065 5.060236 2.688292 4.093046 2.659007 2.127755 8.765610 8.696850 7.717185 7.633054 10.141151 10.200282 6.357663 11.359362 12.190631 11.305885 6.102283 4.604621 2.061667 0.000000 2.511888 7.447603 5.335989 1.018929 9.904941 8.576967 11.142512 12.463737 6.106158 5.811537 3.389035 4.561713 3.980927 2.066023 10.048936 10.009851 8.662187 8.612044 11.170828 11.206389 7.752657 12.622692 13.334892 12.590817 6.727850 4.669235 3.674460 1.755235 0.000000 2.9464834 0.2027537 0.1906880 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= 163 163 163 163 163 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5637 LenP2D= 18678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.27D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.433079797073 -628.399886353361 0.033193443712 -628.620020815102 -0.220134461741 -628.582313377949 0.037707437153 -628.713983830712 -0.131670452763 -628.740146763290 -0.026162932578 -628.741040429488 -0.000893666198 -628.741471384974 -0.000430955486 -628.741491444726 -0.000020059752 -628.741493981901 -0.000002537174 -628.741588827583 -0.000094845682 -628.741588513825 0.000000313757 -628.741589023581 -0.000000509755 -628.741589049622 -0.000000026041 -628.741589068771 -0.000000019150 -628.741589069748 -0.000000000976 -628.741589069785 -0.000000000037 -628.741589069802 -0.000000000018 -628.741589070 18 6.260388160094e+02 -3.109113640933e+03 1.032155235386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65256725e+00 -5.13577262e-01 8.20397600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021994833 0.062622159 -0.025765109 0.006713034 0.017693900 0.000490003 0.013506072 0.003544783 -0.000259594 0.007374848 0.000454225 -0.000313972 -0.001968358 0.002578293 0.000148715 -0.010149091 -0.007215688 -0.000045115 0.000127635 0.001749907 0.000048001 0.006602074 0.002441608 0.000248961 -0.003159001 -0.021994509 -0.000727809 0.010305348 -0.001616269 -0.000458430 -0.004348905 -0.000907227 0.000444101 -0.006635179 0.007963324 -0.000673220 -0.001750924 -0.003816684 0.002820646 0.002181367 -0.053504928 0.022166617 -0.001006275 0.001368447 -0.001486455 -0.001142674 0.001197493 0.001481152 0.001577961 -0.001878461 0.002140619 0.001887143 -0.001694265 -0.002336829 -0.000830492 -0.000658721 0.000581226 -0.000769328 -0.000564824 -0.000632862 -0.004632309 -0.002699316 -0.000409179 -0.000066347 -0.003317437 -0.005530522 0.004651320 0.003715797 0.000270531 -0.000308241 -0.003732817 0.005268515 0.004434958 0.004781266 0.000549968 -0.000788337 -0.000816020 -0.000299735 0.000124293 0.001337478 -0.000495502 0.008783045 -0.012128920 0.006915830 -0.008718801 0.005097408 -0.004140553 0.062622159 0.011054601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.749335724339 -628.749349346436 -0.000013622097 -628.749348529166 0.000000817270 -628.749349487612 -0.000000958446 -628.749349496930 -0.000000009318 -628.749349502884 -0.000000005954 -628.749349503362 -0.000000000478 -628.749349503391 -0.000000000029 -628.749349503392 -0.000000000001 -628.749349503 9 6.256378431237e+02 -3.098324083447e+03 1.026993007029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721781 -14.023174 -14.014622 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0.48825 0.17752 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.291649 -0.353691 -0.068191 -0.641152 -0.416709 -0.343343 -0.338287 -0.686479 0.148675 -0.290370 0.273085 -0.280079 -0.461846 0.155612 0.206831 0.208024 0.215563 0.215404 0.197631 0.197859 0.318874 0.211412 0.220925 0.211423 0.242482 0.281116 0.215924 0.316724 0.334234 0.00000 1.61215638e+00 -8.27620349e-01 2.02575827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0977 -2.1036 0.5149 4.6348 -74.2999 -84.4834 -87.2457 18.6427 -2.5322 -0.0874 7.7097 -2.4737 -5.2360 18.6427 -2.5322 -0.0874 -33.8047 -5.7297 3.2069 -7.5198 -95.9444 13.3789 -7.3366 0.1571 3.0757 0.2069 -6246.2838 -516.6800 -118.0844 463.1604 -84.9586 23.5447 5.1139 -21.3518 6.4639 -1212.3676 -1157.4649 -110.2979 1.6199 -17.5732 -16.5559 0 -628.7493495 5.011E-9 4.186E-5 5.7320051,-1.8391395,-3.8928656,13.860383,-1.8826509,-0.064981 C01 [X(C10H15N3O1)] 1.6121564 -0.8276203 0.2025758 @ 0.000021121 0.000056359 -0.000009655 0.000104171 0.000088885 -0.000011064 -0.000050050 0.000042370 0.000003589 -0.000044138 0.000067095 0.000001221 0.000018845 -0.000037458 -0.000014366 -0.000079771 -0.000051398 -0.000015593 0.000005569 0.000029189 0.000004367 0.000031149 -0.000014755 -0.000002276 -0.000049810 -0.000011986 0.000037148 0.000058177 -0.000027402 -0.000029028 0.000090810 0.000077749 -0.000003601 -0.000117920 -0.000051779 0.000018575 0.000064021 -0.000045369 -0.000052484 -0.000109366 -0.000173908 0.000034028 -0.000003143 0.000009058 0.000003298 -0.000001484 0.000006090 0.000005280 0.000000233 0.000006940 0.000003193 0.000016309 0.000012906 0.000002767 0.000001973 -0.000010345 -0.000001847 0.000001844 -0.000009065 -0.000002144 -0.000027760 -0.000029260 0.000016267 -0.000008421 -0.000000965 0.000006180 -0.000012565 -0.000004898 -0.000001065 -0.000007891 -0.000000302 -0.000006204 -0.000012970 0.000008550 0.000007968 0.000042923 0.000014629 -0.000007483 -0.000021820 -0.000001954 0.000025794 0.000056427 0.000046478 -0.000003599 0.000033534 0.000004547 -0.000009267 178.12649999999996 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000250375 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6066.inp" -scrdir="/scratch/" chk=000250375-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250375 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000044 0.047768 0.012366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.9438867836 170 396 170 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 178.12649999999996 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433095 0.000000 4.876245 2.327217 0.000000 2.313349 6.446864 4.318017 0.000000 8.717660 2.473960 4.769047 8.910310 0.000000 7.235940 1.467224 3.725932 7.606902 1.541189 0.000000 9.726722 3.855097 6.182274 10.171951 1.544720 2.566366 0.000000 11.175175 5.043199 7.327979 11.473336 2.569242 3.944455 1.543501 0.000000 5.070554 1.376868 1.379445 5.117131 3.801442 2.524995 5.075179 6.359595 0.000000 4.244146 2.467803 2.458940 4.917749 4.508263 2.999574 5.487621 6.932105 1.432786 0.000000 2.423238 4.179992 2.454870 2.469419 6.588298 5.207931 7.770379 9.126264 2.805124 2.451398 0.000000 2.845608 3.714765 2.829293 3.750725 5.893181 4.395974 6.883699 8.331327 2.433189 1.399381 1.423583 0.000000 3.732710 3.569119 1.355634 2.963486 6.041680 4.863460 7.393593 8.610382 2.344584 2.773977 1.419915 2.420928 0.000000 1.273036 5.676808 3.844090 1.389677 8.076680 6.672804 9.225940 10.604678 4.301513 3.799860 1.496874 2.504149 2.590144 0.000000 8.998825 2.708630 4.822232 9.047183 1.109447 2.175574 2.179990 2.800679 4.035501 4.902537 6.804532 6.240628 6.128020 8.291875 0.000000 9.000806 2.711793 4.822998 9.005333 1.109270 2.175450 2.180472 2.799871 4.031605 4.891460 6.789912 6.225662 6.122106 8.274481 1.782709 0.000000 7.133691 2.124815 4.117863 7.728351 2.179348 1.111234 2.796384 4.234962 2.856416 2.994649 5.290995 4.342736 5.124282 6.697156 2.529501 3.093893 0.000000 7.133603 2.123177 4.112221 7.674282 2.179180 1.110997 2.801179 4.237307 2.845646 2.974337 5.267888 4.318814 5.111264 6.671670 3.093833 2.525561 1.785827 0.000000 9.650141 4.149575 6.424214 10.223832 2.179237 2.793399 1.108862 2.180479 5.242276 5.472235 7.811008 6.833505 7.560444 9.225434 3.094456 2.532826 3.119466 2.568988 0.000000 9.649492 4.147708 6.423738 10.261161 2.179071 2.794353 1.108820 2.180618 5.245774 5.483295 7.824456 6.848292 7.565523 9.241853 2.530827 3.094606 2.564688 3.128765 1.775938 0.000000 7.037255 1.022284 2.423468 6.735303 2.573367 2.162107 4.101867 5.037551 2.036067 3.353198 4.672573 4.469247 3.775944 6.148352 2.541144 2.559840 2.889511 2.899425 4.535898 4.524984 0.000000 11.436752 5.205492 7.407730 11.624316 2.837295 4.270803 2.198739 1.106161 6.545140 7.234204 9.326462 8.620644 8.715999 10.812258 2.615489 3.164986 4.460390 4.805426 3.107692 2.546776 5.066095 0.000000 11.916645 5.981710 8.295885 12.358866 3.531711 4.760607 2.200333 1.104996 7.250526 7.682873 9.967901 9.076342 9.546182 11.425981 3.815126 3.814872 4.918863 4.922986 2.524926 2.525001 6.067565 1.786115 0.000000 11.437134 5.206919 7.408076 11.591062 2.837409 4.270070 2.198708 1.106153 6.542218 7.225623 9.314984 8.608673 8.711473 10.798001 3.167084 2.614826 4.802700 4.458977 2.546469 3.107749 5.075890 1.786458 1.786140 0.000000 4.904543 2.748871 3.443997 5.884549 4.235066 2.700858 4.940462 6.454279 2.202889 1.093040 3.446707 2.171787 3.866739 4.675236 4.759932 4.749311 2.498573 2.479515 4.819496 4.831607 3.754587 6.845711 7.088548 6.836940 0.000000 2.477766 4.637993 3.923762 4.039624 6.634266 5.099118 7.462399 8.962257 3.443535 2.182417 2.163886 1.094951 3.409593 2.662505 7.045268 7.028697 4.915812 4.891192 7.319799 7.337172 5.466747 9.308363 9.619545 9.294409 2.531827 0.000000 4.131318 4.390370 2.063208 2.703461 6.823546 5.772154 8.245459 9.373359 3.307398 3.870694 2.204019 3.437649 1.098411 2.873572 6.815922 6.817739 6.081550 6.077017 8.464022 8.462626 4.387532 9.413517 10.353739 9.414710 4.962863 4.345367 0.000000 3.245092 6.218102 3.954873 1.017049 8.686719 7.493776 10.034493 11.253100 4.972066 5.060236 2.688292 4.093046 2.659007 2.127756 8.765610 8.696849 7.717185 7.633055 10.141152 10.200282 6.357663 11.359362 12.190631 11.305884 6.102283 4.604621 2.061668 0.000000 2.511888 7.447603 5.335988 1.018928 9.904940 8.576967 11.142512 12.463736 6.106158 5.811537 3.389034 4.561712 3.980926 2.066023 10.048935 10.009850 8.662187 8.612044 11.170828 11.206388 7.752656 12.622692 13.334891 12.590817 6.727850 4.669234 3.674459 1.755235 0.000000 C10H15N3O 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 0 178.12649999999996 AuxInfo=1/0/N:8,7,5,12,10,6,13,11,9,14,4,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:29O1NN2NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s2s3;s9;;s10s11;s3s11;s1s4s11;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s10;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9464834 0.2027537 0.1906880 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= 6555 NPrTT= 33235 LenC2= 5637 LenP2D= 18678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.27D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.445439499797 -628.352678139084 0.092761360713 -628.608025966111 -0.255347827028 -628.563089054858 0.044936911254 -628.714566450610 -0.151477395752 -628.747493950250 -0.032927499640 -628.748595975277 -0.001102025027 -628.749126712018 -0.000530736740 -628.749156063837 -0.000029351819 -628.749160826107 -0.000004762270 -628.749351582403 -0.000190756297 -628.749351021091 0.000000561313 -628.749351853031 -0.000000831941 -628.749351858029 -0.000000004998 -628.749351892510 -0.000000034481 -628.749351894706 -0.000000002197 -628.749351894753 -0.000000000047 -628.749351894782 -0.000000000028 -628.749351894780 0.000000000002 -628.749351895 19 6.256378388901e+02 -3.098324071713e+03 1.026992994144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149020. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 4.92D+02 1.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.42D+02 1.83D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 5.02D-01 9.12D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 2.47D-04 1.71D-03. 48 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 3.16D-08 2.56D-05. 7 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 2.89D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 6.68D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.202 -1.873 126.414 -0.782 -0.287 72.854 376.056 -23.534 275.732 -1.247 -1.220 115.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.300S 2018-02-10T14:50:16.000+01:00 -18.72178 -14.02318 -14.01462 -13.99576 -9.99937 -9.98054 -9.94480 -9.94345 -9.91719 -9.91323 -9.91134 -9.91107 -9.90653 -9.89219 -0.93402 -0.89375 -0.83618 -0.81817 -0.73606 -0.73042 -0.69363 -0.65975 -0.60149 -0.58283 -0.56598 -0.53792 -0.52885 -0.49755 -0.48522 -0.46106 -0.44278 -0.44069 -0.40923 -0.40400 -0.39713 -0.38328 -0.37210 -0.36293 -0.35176 -0.34942 -0.33541 -0.33327 -0.32716 -0.30893 -0.30432 -0.29538 -0.26932 -0.25456 -0.22040 -0.21531 -0.19443 -0.18589 -0.06116 -0.05556 0.02318 0.05271 0.06009 0.07539 0.07971 0.09824 0.10460 0.11044 0.11537 0.12434 0.13194 0.13886 0.13900 0.16058 0.16834 0.17293 0.17602 0.17863 0.18694 0.19311 0.20159 0.21661 0.22380 0.22757 0.23657 0.24460 0.24887 0.26151 0.26621 0.27670 0.28005 0.29126 0.29632 0.30122 0.31347 0.32524 0.32882 0.34019 0.34523 0.35067 0.36467 0.36813 0.37716 0.39008 0.39914 0.40319 0.41060 0.41859 0.43029 0.44384 0.45429 0.46185 0.46579 0.47387 0.48661 0.50223 0.51991 0.52770 0.55952 0.60008 0.61525 0.61782 0.63762 0.65498 0.66585 0.66770 0.71227 0.76136 0.78407 0.79197 0.81579 0.82530 0.84896 0.85778 0.88223 0.91351 0.93418 0.94903 0.96087 0.97508 0.98075 1.00193 1.00649 1.02125 1.06831 1.06978 1.08347 1.08950 1.10966 1.11464 1.11949 1.15255 1.17142 1.22138 1.23698 1.31605 1.32370 1.38270 1.41728 1.47198 1.54232 1.70807 22.29710 22.48360 22.49502 22.55338 22.57496 22.58654 22.62885 22.65280 22.66443 22.75518 31.46062 31.50353 31.56965 41.57265 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.291647 -0.353698 -0.068180 -0.641145 -0.416718 -0.343360 -0.338294 -0.686474 0.148676 -0.290350 0.273070 -0.280085 -0.461848 0.155612 0.206837 0.208027 0.215564 0.215413 0.197634 0.197864 0.318875 0.211412 0.220924 0.211421 0.242476 0.281115 0.215922 0.316723 0.334233 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 O N N N C C C C C C C C C C -0.291647 -0.034823 -0.068180 0.009811 -0.001854 0.087618 0.057204 -0.042717 0.148676 -0.047873 0.273070 0.001030 -0.245925 0.155612 0.00000 1.60659338e+00 -8.47257383e-01 1.61803187e-01 2.30201833e+02 -1.87331925e+00 1.26414042e+02 -7.82042306e-01 -2.87211562e-01 7.28541342e+01 -4.5553 -0.0006 -0.0004 -0.0001 5.4850 7.4255 23.5257 30.5248 54.7464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4961 30.1905 54.6571 61.0599 85.0921 117.3367 155.1924 164.3866 210.0144 233.4840 263.2247 269.3452 370.7529 402.7388 405.7341 451.3210 458.3435 486.6231 532.5178 537.9001 577.1875 580.5208 637.1594 708.8214 717.0553 737.1510 776.3625 803.2251 838.5233 841.1756 908.8765 912.8137 943.6361 983.5011 999.1404 1024.3965 1043.6143 1080.2181 1092.3904 1114.3362 1146.7707 1149.4616 1152.8270 1221.3630 1242.5761 1282.7106 1285.9534 1294.0334 1320.5444 1345.2398 1351.8389 1366.5698 1373.7797 1392.8455 1400.8296 1443.8353 1469.1638 1474.2366 1479.0288 1486.2650 1497.8666 1521.8878 1548.4036 1581.2225 1610.6055 1629.1565 2936.2197 2964.3743 2974.2531 2975.2780 2976.0500 3008.6705 3038.3084 3072.7664 3077.3433 3099.8000 3151.7765 3172.3351 3530.3365 3543.8567 3684.4719 3.9039 3.2423 2.1521 3.9427 3.8006 2.1815 3.1276 4.1042 4.3058 1.1200 4.7682 5.0075 3.7711 3.9168 2.9888 1.5009 3.3537 1.3532 2.7638 1.7247 1.3483 4.4415 7.5513 4.5109 4.8540 1.0746 5.4675 1.1572 4.3015 1.6010 1.7964 1.5259 1.1620 3.7870 1.3398 3.6369 1.9663 2.3438 2.8809 1.9529 3.0808 1.6678 1.5607 1.3038 1.6686 1.1622 1.4823 1.0597 1.3983 1.5056 2.6183 1.8966 4.7297 1.2677 2.8185 1.8719 1.0705 1.0697 1.0421 1.0719 1.1004 2.9623 5.5553 2.5389 6.6338 1.7724 1.0572 1.0587 1.0612 1.1002 1.0366 1.1009 1.1045 1.1010 1.0993 1.0902 1.0885 1.0971 1.0447 1.0764 1.1040 0.0013 0.0017 0.0038 0.0087 0.0162 0.0177 0.0444 0.0653 0.1119 0.0360 0.1947 0.2140 0.3054 0.3743 0.2899 0.1801 0.4151 0.1888 0.4618 0.2940 0.2647 0.8819 1.8062 1.3353 1.4705 0.3440 1.9416 0.4399 1.7820 0.6675 0.8743 0.7491 0.6097 2.1582 0.7880 2.2486 1.2617 1.6114 2.0255 1.4288 2.3871 1.2983 1.2221 1.1459 1.5179 1.1266 1.4442 1.0455 1.4367 1.6053 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