Gaussian 09 GINC-KIMIK2064 CBGUSER 000266165 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27857.inp" -scrdir="/scratch/" chk=000266165.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 000266165 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 2 3 10 8 4 5 6 12 13 7 8 9 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 1.358 1.4031 1.4689 1.3655 1.4839 1.4058 1.5385 1.1125 1.1092 1.4847 1.4306 1.5254 1.1072 1.1089 1.5303 1.1103 1.1108 1.0756 1.0964 1.0957 1.0965 1.1083 1.1041 1.1046 1.0969 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 3 6 6 12 3 3 7 4 4 4 9 9 14 5 5 5 11 11 16 2 2 5 6 6 6 19 19 20 1 1 1 22 22 23 7 7 7 25 25 26 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 10 10 8 4 5 5 6 12 13 12 13 13 7 8 8 9 14 15 14 15 15 11 16 17 16 17 17 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.1067 120.5592 127.3328 106.0145 124.1008 105.6749 130.2222 111.3727 109.1274 111.0161 109.7324 110.2189 105.1811 127.771 105.8321 126.394 111.636 109.9417 109.4163 110.0722 110.0473 105.5471 111.6381 110.1246 109.7966 109.8463 109.685 105.5721 110.3711 122.1907 127.4382 111.6952 111.8705 111.0878 107.3763 107.2175 107.3449 110.4313 110.6655 110.6858 108.1584 107.87 108.9432 111.1414 111.352 111.3741 107.8124 107.0085 107.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 2 2 10 10 2 2 2 3 3 3 1 1 1 1 1 5 5 5 1 1 4 4 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 3 3 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 3 3 3 3 10 10 10 10 10 10 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 4 5 4 5 22 23 24 22 23 24 5 18 6 12 13 6 12 13 7 8 7 8 9 14 15 9 14 15 9 14 15 11 16 17 11 16 17 2 18 2 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 0.1046 179.7216 -179.7471 -0.2312 0.6676 -179.8165 6.0768 125.8088 -113.3086 -174.3694 -54.6374 66.2452 0.0648 -179.9407 86.6182 -152.085 -36.6068 -92.7714 28.5255 144.0036 179.6601 0.2532 -0.8649 179.7282 179.9109 -57.6311 57.8495 58.9675 -178.5745 -63.0939 -56.4101 66.0479 -178.4715 -90.0123 32.2874 148.1214 89.2788 -148.4215 -32.5875 -0.2045 179.8013 -179.6221 0.3837 -60.0657 60.3345 -179.7257 177.5511 -62.0487 57.8911 61.6317 -177.968 -58.0282 -59.2802 -179.5001 59.9377 178.2605 58.0406 -62.5217 62.6505 -57.5694 -178.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4651 LenP2D= 16112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.08D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00256 0.00365 0.00430 0.00838 0.00981 0.01267 0.01428 0.01499 0.01811 0.03522 0.03982 0.04085 0.04171 0.04753 0.05208 0.05407 0.05483 0.05504 0.05523 0.05568 0.05601 0.07242 0.07720 0.08294 0.09555 0.09690 0.12176 0.12910 0.13025 0.14358 0.15889 0.15981 0.16000 0.16001 0.16007 0.16032 0.16132 0.16212 0.16315 0.19079 0.21042 0.21992 0.22489 0.24425 0.24787 0.25013 0.28758 0.29425 0.30493 0.31475 0.32362 0.32498 0.32559 0.32696 0.32735 0.32911 0.32985 0.33195 0.33280 0.34005 0.34051 0.34065 0.34117 0.34155 0.34278 0.35036 0.35578 0.36530 0.38224 0.38926 0.39384 0.45700 0.47418 0.53664 RFO step: Lambda=-3.45983057D-08. 1 2 3 0.00127962 0.00000115 0.00000000 0.00000106 0.00000005 0.00000005 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 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 2.63760 2.63091 2.76272 2.58539 2.84725 2.67056 2.94209 2.09132 2.09525 2.85632 2.70221 2.91553 2.09401 2.09221 2.93469 2.09307 2.09221 2.05901 2.09078 2.09117 2.08836 2.07814 2.08672 2.08984 2.08776 2.09028 2.08918 1.96540 2.07354 2.24348 1.80928 2.15005 1.85539 2.27700 1.98421 1.89764 1.92832 1.89565 1.90016 1.85304 2.22193 1.83141 2.22930 1.96101 1.90973 1.89787 1.91750 1.92205 1.85241 1.97398 1.91961 1.91094 1.90314 1.90013 1.85196 1.96327 2.07800 2.24190 1.93854 1.94085 1.94163 1.87831 1.88070 1.88103 1.87006 1.94012 1.94588 1.90664 1.90077 1.89960 1.93206 1.93926 1.93534 1.88940 1.87653 1.88921 0.00494 3.10815 -3.11087 -0.00677 0.07373 -3.10536 0.16183 2.24386 -1.91636 -3.02507 -0.94304 1.17992 -0.00117 3.13507 1.49454 -2.67482 -0.64778 -1.59973 0.51409 2.54113 3.11370 0.00553 -0.06914 3.10587 3.13675 -1.01163 1.00451 1.02181 -3.12657 -1.11043 -0.98871 1.14609 -3.12095 -1.62956 0.50285 2.53137 1.47120 -2.67958 -0.65106 -0.00278 -3.13840 -3.11076 0.03680 -1.03874 1.05263 -3.13366 3.11404 -1.07777 1.01913 1.07972 -3.11208 -1.01519 -1.02948 -3.12948 1.05177 3.11211 1.01212 -1.08982 1.09885 -1.00114 -3.10308 -0.00002 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00014 0.00014 0.00008 0.00006 0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00010 -0.00003 0.00008 -0.00003 -0.00004 0.00005 -0.00005 -0.00003 -0.00003 -0.00006 -0.00005 -0.00004 -0.00001 -0.00003 0.00002 -0.00007 -0.00003 -0.00008 -0.00002 0.00009 -0.00008 0.00006 -0.00014 -0.00004 0.00020 0.00024 -0.00003 -0.00017 -0.00011 -0.00006 0.00011 0.00016 0.00005 -0.00021 -0.00023 0.00009 0.00009 -0.00002 0.00000 0.00010 0.00005 -0.00008 -0.00009 -0.00004 -0.00006 0.00023 -0.00005 -0.00019 0.00024 -0.00002 -0.00009 -0.00001 -0.00001 0.00008 0.00006 0.00006 -0.00014 -0.00001 0.00005 -0.00003 0.00006 0.00003 -0.00017 -0.00002 0.00006 0.00007 0.00004 -0.00012 -0.00025 -0.00040 0.00006 -0.00025 0.00020 0.00225 0.00228 0.00225 0.00210 0.00212 0.00210 0.00014 -0.00005 0.00023 0.00023 0.00026 -0.00033 -0.00033 -0.00030 0.00014 0.00003 0.00063 0.00052 0.00008 -0.00005 0.00016 0.00003 -0.00010 0.00011 -0.00002 -0.00015 0.00007 -0.00204 -0.00212 -0.00193 -0.00190 -0.00197 -0.00179 -0.00011 0.00010 -0.00023 -0.00002 -0.00002 -0.00011 -0.00010 0.00004 -0.00005 -0.00004 -0.00006 -0.00016 -0.00014 -0.00001 0.00001 0.00008 0.00008 0.00010 0.00018 -0.00014 -0.00012 -0.00005 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00008 0.00000 0.00008 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00005 -0.00008 0.00003 -0.00002 0.00001 -0.00006 0.00004 0.00002 0.00003 0.00007 -0.00007 -0.00001 -0.00005 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00006 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00006 -0.00001 0.00001 0.00009 0.00011 0.00110 0.00110 0.00111 0.00100 0.00100 0.00101 -0.00004 0.00004 -0.00018 -0.00023 -0.00024 -0.00021 -0.00025 -0.00026 0.00006 -0.00004 0.00008 -0.00001 -0.00007 -0.00005 -0.00008 -0.00008 -0.00006 -0.00009 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00014 0.00015 0.00015 0.00005 -0.00004 -0.00005 -0.00014 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00007 -0.00013 0.00010 0.00009 0.00007 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00016 -0.00003 -0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 0.00002 -0.00005 0.00001 -0.00005 -0.00003 -0.00006 0.00004 0.00001 -0.00005 0.00004 -0.00013 -0.00009 0.00024 0.00027 0.00001 -0.00010 -0.00017 -0.00007 0.00006 0.00015 0.00012 -0.00026 -0.00024 0.00009 0.00007 0.00000 0.00003 0.00009 -0.00001 -0.00003 -0.00008 -0.00003 -0.00004 0.00021 -0.00010 -0.00019 0.00029 -0.00008 -0.00010 0.00005 0.00002 0.00006 0.00005 0.00009 -0.00014 0.00002 0.00004 -0.00006 0.00006 -0.00001 -0.00016 -0.00001 0.00005 0.00008 0.00006 -0.00010 -0.00032 -0.00040 0.00007 -0.00016 0.00031 0.00335 0.00337 0.00336 0.00310 0.00312 0.00311 0.00010 -0.00001 0.00005 0.00001 0.00003 -0.00054 -0.00058 -0.00056 0.00020 -0.00001 0.00071 0.00050 0.00001 -0.00010 0.00009 -0.00005 -0.00016 0.00003 0.00001 -0.00010 0.00009 -0.00202 -0.00209 -0.00190 -0.00175 -0.00182 -0.00163 -0.00006 0.00006 -0.00028 -0.00016 -0.00002 -0.00011 -0.00008 0.00004 -0.00005 -0.00003 -0.00008 -0.00017 -0.00015 -0.00006 -0.00002 0.00003 0.00001 0.00005 0.00010 -0.00020 -0.00016 -0.00011 2.63747 2.63101 2.76281 2.58547 2.84725 2.67049 2.94209 2.09132 2.09522 2.85633 2.70217 2.91569 2.09397 2.09217 2.93475 2.09303 2.09219 2.05898 2.09073 2.09113 2.08832 2.07816 2.08667 2.08985 2.08771 2.09025 2.08912 1.96543 2.07355 2.24343 1.80932 2.14992 1.85530 2.27724 1.98448 1.89765 1.92821 1.89547 1.90008 1.85310 2.22209 1.83153 2.22903 1.96076 1.90982 1.89794 1.91749 1.92208 1.85250 1.97397 1.91958 1.91086 1.90311 1.90009 1.85217 1.96317 2.07780 2.24219 1.93846 1.94075 1.94168 1.87833 1.88076 1.88108 1.87015 1.93997 1.94589 1.90668 1.90071 1.89966 1.93205 1.93910 1.93533 1.88946 1.87661 1.88926 0.00484 3.10783 -3.11127 -0.00670 0.07357 -3.10505 0.16518 2.24724 -1.91300 -3.02197 -0.93992 1.18303 -0.00108 3.13506 1.49459 -2.67481 -0.64775 -1.60027 0.51351 2.54057 3.11390 0.00552 -0.06843 3.10637 3.13676 -1.01173 1.00460 1.02175 -3.12673 -1.11040 -0.98871 1.14599 -3.12087 -1.63157 0.50077 2.52948 1.46945 -2.68140 -0.65269 -0.00284 -3.13834 -3.11104 0.03664 -1.03876 1.05253 -3.13374 3.11408 -1.07782 1.01910 1.07964 -3.11226 -1.01534 -1.02955 -3.12949 1.05180 3.11212 1.01217 -1.08973 1.09864 -1.00130 -3.10320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.004981 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.125341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 2 3 10 8 4 5 6 12 13 7 8 9 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 1.3958 1.3922 1.462 1.3681 1.5067 1.4132 1.5569 1.1067 1.1088 1.5115 1.4299 1.5428 1.1081 1.1072 1.553 1.1076 1.1071 1.0896 1.1064 1.1066 1.1051 1.0997 1.1042 1.1059 1.1048 1.1061 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 3 3 3 6 6 12 3 3 7 4 4 4 9 9 14 5 5 5 11 11 16 2 2 5 6 6 6 19 19 20 1 1 1 22 22 23 7 7 7 25 25 26 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 10 10 8 4 5 5 6 12 13 12 13 13 7 8 8 9 14 15 14 15 15 11 16 17 16 17 17 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.609 118.8052 128.5421 103.664 123.1886 106.3062 130.4627 113.6868 108.727 110.4844 108.6125 108.8709 106.1715 127.3075 104.9322 127.7293 112.3574 109.4195 108.7401 109.8644 110.1253 106.1354 113.1006 109.9853 109.4891 109.0417 108.8694 106.1095 112.4872 119.0605 128.4514 111.0699 111.2026 111.2472 107.6193 107.756 107.7751 107.1465 111.1605 111.4905 109.2425 108.9062 108.8391 110.6989 111.1116 110.8868 108.2549 107.5171 108.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 2 2 10 10 2 2 2 3 3 3 1 1 1 1 1 5 5 5 1 1 4 4 3 3 3 12 12 12 13 13 13 3 3 3 8 8 8 3 3 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 3 3 3 3 10 10 10 10 10 10 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.357981 0.000000 1.403121 2.290633 0.000000 2.550528 3.704801 1.483863 0.000000 2.238461 2.295964 1.405752 2.621450 0.000000 3.349925 4.468079 2.496578 1.538528 3.474150 0.000000 3.692131 3.727362 2.595576 3.273620 1.484655 3.977432 0.000000 2.175305 1.365531 2.262782 3.725965 1.430630 4.521183 2.602188 0.000000 4.712765 5.916343 3.849291 2.534639 4.839337 1.525366 5.120779 5.980598 0.000000 1.468889 2.455625 2.574136 3.126469 3.675100 3.710901 5.087506 3.577842 4.830891 0.000000 4.479471 4.505330 3.424437 3.925256 2.494303 4.956077 1.530297 3.421326 5.888662 5.807280 0.000000 3.399481 4.384808 2.126350 1.112507 2.805507 2.181863 2.964893 4.114524 2.776590 4.130162 3.313576 0.000000 2.758709 4.045193 2.147715 1.109188 3.435597 2.185621 4.220609 4.343837 2.762698 2.859479 4.646159 1.764725 0.000000 3.124615 4.242664 2.736660 2.180605 3.817912 1.107231 4.605246 4.569287 2.170714 3.185476 5.697701 3.100227 2.564141 0.000000 3.717736 4.588689 2.730827 2.175068 3.279537 1.108867 3.503106 4.374058 2.171626 4.372346 4.674362 2.531822 3.098332 1.764571 0.000000 4.078063 4.392819 2.793438 2.994983 2.138051 3.388251 1.110293 3.439843 4.356902 5.342155 2.174448 2.556889 4.037680 4.169990 2.771980 0.000000 4.318936 4.063921 3.421724 4.244152 2.134277 4.741500 1.110795 2.780789 5.938375 5.761029 2.172752 4.023081 5.229166 5.264417 4.089113 1.768836 0.000000 3.203065 2.141643 3.310548 4.747252 2.252689 5.498312 2.984961 1.075630 6.960512 4.541991 3.672242 5.033408 5.396883 5.555699 5.227288 3.946022 2.796451 0.000000 5.255363 6.401689 4.179381 2.805115 4.985960 2.182928 4.976071 6.272548 1.096359 5.558194 5.552921 2.591836 3.116116 3.094409 2.540495 4.110919 5.825949 7.202385 0.000000 4.854953 6.159885 4.184305 2.809588 5.357118 2.184621 5.806757 6.412030 1.095726 4.682558 6.438748 3.148991 2.583743 2.544932 3.096652 5.160002 6.705736 7.446192 1.766394 0.000000 5.443404 6.593873 4.664054 3.493414 5.582038 2.175443 5.821311 6.667618 1.096479 5.501500 6.725886 3.783542 3.777993 2.507310 2.508609 4.981189 6.515555 7.610855 1.765200 1.766135 0.000000 2.126600 2.552235 3.457672 4.200379 4.333021 4.709432 5.805438 3.875198 5.861441 1.108259 6.541290 5.191156 3.962103 4.065554 5.284759 6.174951 6.349778 4.682929 6.631280 5.707933 6.454371 0.000000 2.126377 3.216464 2.884277 3.064869 4.104281 3.191724 5.415668 4.212209 4.196466 1.104133 6.293672 4.163093 2.821898 2.433701 3.922692 5.460659 6.082577 5.203562 5.068618 4.028971 4.718660 1.791660 0.000000 2.126997 3.145107 2.954295 3.219295 4.129330 4.058735 5.457111 4.171510 4.949700 1.104613 5.921507 4.094850 2.607665 3.711287 4.872661 5.709445 6.261803 5.141966 5.585712 4.606678 5.740611 1.788776 1.797538 0.000000 4.584596 4.341727 3.808002 4.578630 2.761552 5.719889 2.180761 3.239035 6.760106 5.926561 1.096865 4.117696 5.192531 6.339063 5.494980 3.094545 2.539229 3.263364 6.511022 7.238118 7.622296 6.518626 6.571363 6.025260 0.000000 5.520329 5.539206 4.393031 4.725435 3.448042 5.604406 2.181615 4.382995 6.391488 6.849418 1.094515 3.969139 5.488366 6.436297 5.199342 2.513816 2.508625 4.507401 5.905870 7.020159 7.166089 7.605668 7.272098 6.966652 1.770754 0.000000 4.365617 4.655942 3.263300 3.462425 2.769653 4.669313 2.182849 3.823078 5.433138 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06006 -13.99844 -9.93431 -9.92189 -9.90599 -9.89806 -9.89556 -9.89342 -9.88603 -9.88336 -9.87600 -0.95279 -0.75916 -0.74400 -0.70775 -0.67599 -0.62491 -0.61998 -0.56408 -0.53776 -0.51478 -0.48596 -0.44692 -0.41896 -0.41536 -0.40078 -0.38820 -0.37834 -0.37508 -0.36144 -0.35025 -0.34332 -0.33741 -0.32349 -0.31129 -0.30508 -0.30249 -0.29139 -0.28403 -0.21145 -0.20142 -0.18983 -0.00710 0.03612 0.07387 0.08404 0.08721 0.09272 0.10392 0.12323 0.12962 0.13385 0.13765 0.14121 0.15299 0.16299 0.16513 0.16571 0.17626 0.18003 0.18475 0.19258 0.19915 0.20844 0.21143 0.21664 0.23549 0.24349 0.24970 0.25476 0.26318 0.26698 0.27494 0.28632 0.29109 0.30444 0.32393 0.32664 0.34218 0.35858 0.36815 0.37135 0.39469 0.40705 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0.18074 -0.93829 0.36863 0.43882 -1.12130 -0.65453 0.11382 0.58912 0.00361 -0.38660 0.08532 -0.70857 -0.91424 -0.61558 -0.54767 0.40466 -0.15957 0.73835 -0.43132 -0.96536 -0.88791 1.14315 0.40887 0.33840 0.03032 -0.09011 -0.16809 -0.00758 0.01248 0.02711 -0.11139 -0.11384 0.05529 0.04369 0.05946 0.01509 -0.00744 0.00700 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15925 0.83094 0.83408 0.71505 0.95611 0.98275 1.11592 0.08989 0.11613 0.36307 1.15997 0.83017 0.90234 0.79249 0.82758 1.12295 0.89998 0.00541 0.25087 0.26308 1.17432 0.81399 0.75311 0.34079 0.93032 0.79484 0.86103 -0.07687 -0.06820 0.17439 1.17422 0.81419 0.72239 0.64905 0.87640 0.92666 0.89233 0.07539 0.20642 0.13776 1.17430 0.81399 0.74806 0.42062 0.88127 0.91289 0.83048 -0.05368 -0.12654 0.21102 1.17430 0.81425 0.72760 0.59441 0.86304 0.91486 0.87832 0.05664 0.19560 0.13145 1.17422 0.81423 0.71987 0.67617 0.92156 0.87809 0.89111 0.19416 0.12961 0.12556 1.17433 0.81416 0.76072 0.51591 0.94036 0.83998 0.83928 0.20403 0.13001 0.25845 1.17422 0.81436 0.72651 0.67345 0.88612 0.91624 0.91942 0.15092 0.21734 0.22064 1.17423 0.81441 0.73632 0.69641 0.90056 0.85113 0.94382 0.16383 0.15619 0.18748 1.17424 0.81432 0.72922 0.66590 0.91815 0.91596 0.88038 0.23125 0.20984 0.14923 0.50967 0.26998 0.51229 0.27960 0.51543 0.28263 0.51271 0.27011 0.51335 0.28657 0.51200 0.27483 0.51977 0.21419 0.51470 0.26811 0.51486 0.27274 0.51465 0.25770 0.50314 0.23193 0.51176 0.26162 0.51120 0.25756 0.51375 0.25925 0.51653 0.26523 0.51500 0.26980 2.7553 1.0421 0.7869 3.0491 -67.7941 -66.8190 -69.1057 -7.1879 1.3364 -2.9080 0.1122 1.0873 -1.1994 -7.1879 1.3364 -2.9080 -23.3861 -21.4749 -1.2981 10.6165 3.0388 -6.9570 -2.9699 -5.8237 4.2525 1.2255 -1533.5756 -1099.6994 -223.8526 -0.4043 13.2424 -16.0591 -19.1075 5.5472 -8.8639 -474.7021 -290.2884 -229.4512 -6.0914 2.0490 4.6632 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 0 136.1097 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395758 0.000000 1.392219 2.319592 0.000000 2.550474 3.752346 1.506700 0.000000 2.245043 2.326597 1.413197 2.651576 0.000000 3.393201 4.554964 2.564918 1.556888 3.546187 0.000000 3.720480 3.785738 2.621264 3.308548 1.511497 4.056075 0.000000 2.173042 1.368130 2.254617 3.742093 1.429947 4.579264 2.640943 0.000000 4.768934 6.017089 3.928663 2.575191 4.923720 1.542834 5.206630 6.052178 0.000000 1.461967 2.460061 2.571394 3.131372 3.679237 3.765986 5.113131 3.561660 4.901689 0.000000 4.552075 4.574907 3.515255 4.064337 2.557003 5.123021 1.552972 3.460241 6.072803 5.875359 0.000000 3.394542 4.430686 2.136719 1.106678 2.831165 2.179096 2.987762 4.132680 2.794448 4.125018 3.467101 0.000000 2.750437 4.083868 2.160722 1.108756 3.461781 2.184005 4.252516 4.354279 2.784332 2.847703 4.786847 1.771318 0.000000 3.177909 4.333764 2.805363 2.190656 3.891797 1.108101 4.690479 4.631356 2.184048 3.257386 5.857903 3.094458 2.550611 0.000000 3.757134 4.674398 2.791153 2.181113 3.352153 1.107151 3.589332 4.436621 2.186683 4.422459 4.835195 2.521116 3.091582 1.770752 0.000000 4.091690 4.454062 2.800052 2.985519 2.157727 3.454026 1.107604 3.480780 4.420660 5.357445 2.181945 2.505853 4.016827 4.252192 2.872330 0.000000 4.346430 4.130794 3.430610 4.246387 2.151051 4.769393 1.107148 2.843505 5.973103 5.784420 2.179365 4.014931 5.237063 5.305330 4.116170 1.770053 0.000000 3.207773 2.122996 3.321438 4.785565 2.273690 5.574941 3.051905 1.089579 7.053544 4.524860 3.712817 5.081243 5.427591 5.630145 5.311647 4.024995 2.904686 0.000000 5.296806 6.490434 4.242457 2.836532 5.055248 2.198131 5.041569 6.331887 1.106392 5.611984 5.722435 2.602928 3.135793 3.110006 2.554180 4.144520 5.841690 7.287933 0.000000 4.899098 6.246755 4.251870 2.844938 5.430892 2.199965 5.883108 6.470306 1.106599 4.740039 6.616365 3.167105 2.600516 2.552095 3.112888 5.205148 6.739398 7.524366 1.786016 0.000000 5.513868 6.707022 4.755015 3.539631 5.678298 2.199404 5.922164 6.752484 1.105113 5.592690 6.917633 3.807313 3.805435 2.530516 2.532630 5.076182 6.559890 7.715797 1.786373 1.786758 0.000000 2.072359 2.471528 3.406598 4.177705 4.274837 4.729042 5.773984 3.788589 5.911725 1.099706 6.548645 5.160540 3.945768 4.101627 5.288980 6.143544 6.314582 4.584323 6.664825 5.759195 6.523097 0.000000 2.126553 3.247034 2.893319 3.050792 4.131156 3.237330 5.465574 4.224016 4.251173 1.104246 6.386600 4.139580 2.764288 2.504091 3.977660 5.505747 6.125191 5.219702 5.108938 4.058034 4.802969 1.796978 0.000000 2.131891 3.139593 2.978045 3.276919 4.144663 4.163241 5.489798 4.150322 5.075016 1.105895 5.999291 4.137509 2.662944 3.825775 4.963071 5.726339 6.292512 5.115411 5.691086 4.723168 5.883848 1.794569 1.797506 0.000000 4.668537 4.402693 3.906282 4.734452 2.820308 5.888468 2.201170 3.267840 6.952895 6.003982 1.104793 4.293893 5.364395 6.498859 5.645107 3.104786 2.545239 3.272848 6.692576 7.432663 7.815768 6.529132 6.668560 6.116703 0.000000 5.595155 5.619054 4.480643 4.853976 3.512949 5.758202 2.207415 4.437432 6.563445 6.921482 1.106127 4.111556 5.622516 6.585128 5.348055 2.522784 2.515909 4.572467 6.065301 7.188752 7.345273 7.618769 7.366966 7.051407 1.791557 0.000000 4.440848 4.719055 3.371282 3.645430 2.833292 4.883280 2.204125 3.847112 5.670277 5.601279 1.105545 2.925854 4.180198 5.673467 4.813156 2.547853 3.104989 4.311219 5.268548 6.071311 6.615497 6.373309 6.110483 5.538543 1.782710 1.792039 0.000000 1.1680189 0.8644209 0.5474914 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4638 LenP2D= 16031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.131855114344 -461.185582287730 -0.053727173387 -461.362318259402 -0.176735971672 -461.376332567416 -0.014014308014 -461.404631393555 -0.028298826139 -461.405764634372 -0.001133240816 -461.405945314371 -0.000180679999 -461.405961487586 -0.000016173215 -461.405962662815 -0.000001175229 -461.406080611538 -0.000117948723 -461.406080741113 -0.000000129576 -461.406080733854 0.000000007259 -461.406080744574 -0.000000010720 -461.406080745657 -0.000000001082 -461.406080745689 -0.000000000032 -461.406080745692 -0.000000000003 -461.406080745698 -0.000000000006 -461.406080746 17 4.593031829390e+02 -2.323140498253e+03 7.766384976656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08403598e+00 4.09982313e-01 3.09604313e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017754445 0.007596370 0.004765201 -0.026488018 -0.016776303 -0.008173731 -0.012218209 -0.007655422 0.002784774 0.001755655 0.004110881 0.005792050 -0.002219535 -0.010828774 -0.004819760 0.002640213 0.001169936 -0.004288906 0.003196032 0.009577526 -0.008902269 0.019655034 0.001399376 0.006718791 0.005647970 0.001386135 -0.003476977 -0.001500074 -0.002624619 0.000215237 -0.003455820 0.004922318 0.003673712 0.000888372 -0.002505953 -0.002714820 0.001192852 -0.000784293 -0.001345939 -0.000086678 -0.000816184 0.000531060 -0.000567516 -0.000291507 0.001418672 -0.001300273 0.000654434 0.001073971 0.000916218 -0.000224948 0.002118850 -0.008827398 -0.002978878 -0.003261086 -0.001577338 0.005920737 0.002362981 0.002148539 -0.004367201 0.005156044 0.004315661 0.000292507 -0.004398689 -0.002045914 0.007898360 -0.000975012 0.000449817 0.000577869 0.000383594 0.000913804 0.000197020 0.000693100 -0.004533868 -0.002671838 0.000624785 -0.001111368 0.007800395 -0.000480454 0.004457399 -0.000977944 0.004524820 0.026488018 0.006153056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.410497319871 -461.410532232689 -0.000034912818 -461.410644096852 -0.000111864164 -461.410642898946 0.000001197907 -461.410644409320 -0.000001510375 -461.410644408465 0.000000000855 -461.410644424146 -0.000000015681 -461.410644425575 -0.000000001429 -461.410644425627 -0.000000000051 -461.410644425638 -0.000000000011 -461.410644426 10 4.590090566731e+02 -2.310738406681e+03 7.706251092334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O 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 -14.058074 -14.001789 -9.931980 -9.927272 -9.908677 -9.900640 -9.899135 -9.897086 -9.890729 -9.888498 -9.880444 -0.943080 -0.759964 -0.738310 -0.703223 -0.674386 -0.621065 -0.619947 -0.560692 -0.537283 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15928 0.83093 0.83393 0.72342 0.95114 0.98266 1.11167 0.11505 0.10370 0.36797 1.16009 0.83004 0.91066 0.81003 0.80737 1.10582 0.90142 0.01581 0.24638 0.27313 1.17435 0.81402 0.75366 0.35533 0.92500 0.79858 0.85092 -0.08126 -0.07367 0.17470 1.17425 0.81420 0.72217 0.65716 0.86463 0.92778 0.88925 0.07547 0.20217 0.14293 1.17432 0.81402 0.74689 0.43239 0.87649 0.90396 0.83198 -0.05955 -0.11842 0.21311 1.17433 0.81426 0.72703 0.60309 0.85457 0.91424 0.87485 0.05760 0.19518 0.13478 1.17425 0.81424 0.71959 0.68266 0.91914 0.86508 0.88889 0.18644 0.13453 0.13315 1.17436 0.81415 0.76181 0.52048 0.93562 0.84374 0.83091 0.20547 0.11775 0.25651 1.17426 0.81438 0.72527 0.68314 0.87792 0.91014 0.91379 0.15118 0.21489 0.21920 1.17422 0.81441 0.73726 0.69527 0.91026 0.84715 0.94344 0.16469 0.14917 0.19148 1.17428 0.81435 0.72765 0.67699 0.90977 0.90766 0.87540 0.22558 0.20654 0.15687 0.51179 0.26945 0.51261 0.28107 0.51467 0.28533 0.51319 0.27140 0.51434 0.28475 0.51312 0.27334 0.51455 0.22573 0.51074 0.27637 0.51061 0.28064 0.51086 0.26419 0.50660 0.22819 0.51158 0.26344 0.51073 0.25806 0.51069 0.26626 0.51175 0.27456 0.51091 0.27579 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.179741 -0.060750 0.308359 -0.470003 0.184800 -0.349936 -0.517971 -0.460810 -0.684174 -0.627349 -0.675099 0.218759 0.206316 0.199995 0.215406 0.200912 0.213540 0.259717 0.212885 0.208750 0.224955 0.265209 0.224973 0.231209 0.223052 0.213689 0.213306 0.00000 1.07369721e+00 4.42372147e-01 2.97347513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7291 1.1244 0.7558 3.0468 -67.5576 -67.0511 -69.3158 -6.9196 1.3673 -2.8669 0.4172 0.9237 -1.3410 -6.9196 1.3673 -2.8669 -22.5707 -18.5636 -1.4507 9.9589 2.8906 -7.4561 -3.0352 -5.8707 4.0321 0.9841 -1591.8554 -1122.4144 -224.6171 4.7735 21.3045 -11.9072 -18.0683 14.8848 -9.1883 -487.9924 -301.7294 -232.6730 -6.3707 5.7210 6.3286 0 -461.4106444 5.275E-9 2.122E-5 0.310205,0.6867754,-0.9969805,-5.144523,1.0165891,-2.1314866 C01 [X(C9H16N2)] 1.0736972 0.4423721 0.2973475 @ -0.000038311 0.000007107 -0.000007519 0.000032817 -0.000020913 0.000000312 0.000003363 0.000050869 -0.000018828 -0.000000149 -0.000020862 0.000017540 0.000026456 -0.000057156 0.000022408 -0.000036118 -0.000016699 -0.000024994 0.000006934 0.000010716 -0.000042098 -0.000034825 0.000092366 -0.000021146 0.000050510 0.000026167 0.000030004 0.000020027 -0.000018459 -0.000002888 -0.000017970 0.000002166 0.000044396 0.000004700 0.000002982 -0.000007546 -0.000004220 -0.000003681 -0.000005509 0.000005564 0.000011465 0.000007479 0.000007687 0.000000412 0.000012055 -0.000002059 -0.000002183 0.000011834 -0.000009019 -0.000010285 0.000011227 0.000007668 -0.000022052 -0.000002241 -0.000004652 -0.000016628 0.000004247 -0.000012229 0.000003916 -0.000002317 -0.000002830 0.000001327 0.000018071 0.000003527 -0.000007244 -0.000011715 -0.000005144 0.000007035 0.000002433 -0.000011780 -0.000009860 -0.000004220 0.000012933 0.000001162 -0.000011883 0.000006573 -0.000010661 -0.000005979 -0.000009453 -0.000001004 -0.000013125 136.1097 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266165 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1996.inp" -scrdir="/scratch/" chk=000266165-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 000266165 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000044 0.136273 0.030991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.931141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.6935991054 142 328 142 42 42 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 27 27 27 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 0 136.1097 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.395758 0.000000 1.392218 2.319591 0.000000 2.550474 3.752345 1.506700 0.000000 2.245043 2.326597 1.413197 2.651576 0.000000 3.393201 4.554964 2.564918 1.556888 3.546187 0.000000 3.720479 3.785737 2.621264 3.308548 1.511496 4.056075 0.000000 2.173042 1.368130 2.254616 3.742093 1.429948 4.579264 2.640943 0.000000 4.768934 6.017089 3.928664 2.575191 4.923720 1.542835 5.206631 6.052178 0.000000 1.461968 2.460061 2.571394 3.131373 3.679237 3.765987 5.113131 3.561660 4.901690 0.000000 4.552075 4.574906 3.515255 4.064337 2.557002 5.123021 1.552972 3.460240 6.072804 5.875359 0.000000 3.394542 4.430686 2.136719 1.106678 2.831165 2.179097 2.987762 4.132680 2.794450 4.125019 3.467100 0.000000 2.750437 4.083868 2.160723 1.108756 3.461781 2.184006 4.252516 4.354279 2.784333 2.847703 4.786847 1.771318 0.000000 3.177909 4.333765 2.805363 2.190656 3.891797 1.108100 4.690479 4.631357 2.184047 3.257386 5.857903 3.094458 2.550611 0.000000 3.757133 4.674398 2.791152 2.181112 3.352152 1.107150 3.589332 4.436621 2.186683 4.422459 4.835195 2.521116 3.091582 1.770752 0.000000 4.091689 4.454062 2.800052 2.985519 2.157726 3.454026 1.107605 3.480780 4.420660 5.357444 2.181945 2.505852 4.016827 4.252192 2.872329 0.000000 4.346430 4.130793 3.430610 4.246387 2.151050 4.769393 1.107149 2.843504 5.973103 5.784420 2.179365 4.014931 5.237063 5.305330 4.116170 1.770053 0.000000 3.207773 2.122996 3.321438 4.785566 2.273691 5.574941 3.051904 1.089579 7.053545 4.524860 3.712816 5.081243 5.427591 5.630146 5.311647 4.024994 2.904685 0.000000 5.296806 6.490434 4.242457 2.836532 5.055248 2.198131 5.041569 6.331887 1.106392 5.611984 5.722435 2.602928 3.135793 3.110005 2.554180 4.144519 5.841690 7.287933 0.000000 4.899097 6.246755 4.251870 2.844938 5.430891 2.199965 5.883108 6.470306 1.106599 4.740039 6.616364 3.167106 2.600515 2.552095 3.112888 5.205148 6.739398 7.524366 1.786016 0.000000 5.513869 6.707023 4.755016 3.539631 5.678299 2.199405 5.922165 6.752485 1.105113 5.592691 6.917634 3.807314 3.805436 2.530516 2.532631 5.076182 6.559891 7.715797 1.786373 1.786758 0.000000 2.072360 2.471529 3.406598 4.177705 4.274837 4.729043 5.773984 3.788589 5.911725 1.099706 6.548645 5.160541 3.945769 4.101627 5.288980 6.143544 6.314583 4.584324 6.664825 5.759196 6.523097 0.000000 2.126553 3.247035 2.893319 3.050792 4.131156 3.237331 5.465574 4.224017 4.251173 1.104246 6.386600 4.139580 2.764288 2.504091 3.977660 5.505747 6.125192 5.219703 5.108937 4.058034 4.802969 1.796979 0.000000 2.131891 3.139593 2.978045 3.276920 4.144663 4.163241 5.489797 4.150322 5.075017 1.105896 5.999291 4.137509 2.662944 3.825776 4.963071 5.726338 6.292513 5.115411 5.691086 4.723168 5.883849 1.794569 1.797506 0.000000 4.668537 4.402693 3.906282 4.734452 2.820307 5.888468 2.201169 3.267839 6.952895 6.003982 1.104792 4.293893 5.364396 6.498859 5.645107 3.104785 2.545238 3.272848 6.692576 7.432663 7.815768 6.529132 6.668560 6.116703 0.000000 5.595154 5.619053 4.480643 4.853976 3.512948 5.758201 2.207415 4.437431 6.563446 6.921481 1.106127 4.111555 5.622516 6.585127 5.348055 2.522784 2.515909 4.572467 6.065300 7.188751 7.345273 7.618769 7.366966 7.051407 1.791557 0.000000 4.440848 4.719055 3.371282 3.645430 2.833292 4.883280 2.204125 3.847112 5.670277 5.601279 1.105545 2.925854 4.180198 5.673467 4.813156 2.547853 3.104989 4.311219 5.268548 6.071310 6.615497 6.373309 6.110483 5.538543 1.782710 1.792039 0.000000 C9H16N2 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 0 136.1097 AuxInfo=1/0/N:9,11,10,6,7,4,8,5,3,2,1/CRV:7.3,8.3,9.3,10.2/rA:27NN2C3CC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s2s5;s6;s1;s7;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1680191 0.8644208 0.5474914 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= 4851 NPrTT= 24150 LenC2= 4638 LenP2D= 16031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.151739117534 -461.202242857874 -0.050503740340 -461.368392834452 -0.166149976578 -461.373931734497 -0.005538900045 -461.409228459328 -0.035296724832 -461.410317669362 -0.001089210034 -461.410502622328 -0.000184952967 -461.410524353106 -0.000021730778 -461.410525538393 -0.000001185286 -461.410640671684 -0.000115133291 -461.410640814068 -0.000000142385 -461.410640802193 0.000000011875 -461.410640825625 -0.000000023432 -461.410640826385 -0.000000000760 -461.410640826503 -0.000000000117 -461.410640826505 -0.000000000003 -461.410640826497 0.000000000008 -461.410640826 17 4.590090500171e+02 -2.310738418230e+03 7.706251282815e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.52D+02 7.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 7.63D+01 2.39D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.05D-01 3.59D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.24D-05 3.94D-04. 34 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.21D-09 2.54D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 5.11D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.853 -1.690 118.472 -8.414 0.912 80.779 201.648 -0.570 203.643 -25.804 2.389 133.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.300S Sun Mar 4 09:03:52 2018 -14.05807 -14.00179 -9.93198 -9.92727 -9.90868 -9.90065 -9.89913 -9.89709 -9.89072 -9.88850 -9.88045 -0.94308 -0.75996 -0.73831 -0.70323 -0.67439 -0.62106 -0.61995 -0.56069 -0.53728 -0.51318 -0.48551 -0.44461 -0.41686 -0.41344 -0.39664 -0.38652 -0.37452 -0.37217 -0.35933 -0.34920 -0.34057 -0.33726 -0.31938 -0.31129 -0.30401 -0.30183 -0.29256 -0.28689 -0.21993 -0.20421 -0.19063 -0.01199 0.03391 0.07174 0.08404 0.08678 0.09343 0.10471 0.12182 0.12872 0.13021 0.13821 0.14142 0.15142 0.16100 0.16393 0.16528 0.17378 0.17622 0.18167 0.18705 0.19478 0.20198 0.21049 0.21335 0.23345 0.23831 0.24784 0.25199 0.26102 0.26298 0.26784 0.27953 0.29087 0.30291 0.31771 0.32553 0.33771 0.35543 0.35801 0.36382 0.39018 0.39939 0.40424 0.41781 0.43235 0.44051 0.44783 0.46773 0.47926 0.50403 0.50952 0.53500 0.55726 0.56278 0.60104 0.62317 0.65636 0.67317 0.69395 0.71342 0.75517 0.84602 0.86799 0.88449 0.90271 0.94304 0.96645 0.98301 1.00343 1.02864 1.03016 1.06460 1.07343 1.07585 1.08302 1.08817 1.10064 1.11809 1.13149 1.13279 1.16081 1.19008 1.19852 1.21475 1.29375 1.35528 1.42429 1.44269 1.50405 22.38474 22.53737 22.55309 22.59115 22.60375 22.64708 22.65568 22.67081 22.75387 31.47618 31.52560 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.179710 -0.060734 0.308229 -0.469874 0.184931 -0.350004 -0.517944 -0.460893 -0.684216 -0.627289 -0.675122 0.218727 0.206285 0.200008 0.215415 0.200907 0.213525 0.259724 0.212910 0.208769 0.224963 0.265197 0.224951 0.231190 0.223059 0.213694 0.213305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.179710 -0.060734 0.308229 -0.044862 0.184931 0.065418 -0.103513 -0.201169 -0.037575 0.094048 -0.025065 0.00000 -9.99396279e-01 -5.79449768e-01 3.20211349e-01 1.25852655e+02 -1.69034590e+00 1.18471560e+02 -8.41417268e+00 9.12157721e-01 8.07787622e+01 -39.6462 -8.5629 0.0004 0.0005 0.0007 6.6405 14.8709 44.1177 51.3661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.5875 43.8170 51.2677 78.8164 96.5550 123.4581 194.1399 206.2967 230.3896 264.1771 265.6182 301.7188 348.3809 413.6865 462.1173 586.0247 632.6409 681.2809 720.1372 745.1555 750.9204 782.3564 840.2252 856.9603 886.2519 942.7256 964.1729 1017.5472 1037.9572 1050.0851 1063.4804 1092.0691 1118.8086 1135.6557 1174.8953 1194.4827 1230.7728 1248.9516 1271.0218 1283.0791 1289.3490 1308.1419 1334.7372 1339.5557 1383.4837 1390.4105 1392.1152 1433.5101 1460.3903 1468.0681 1470.1560 1471.4839 1475.0733 1477.7934 1478.5546 1485.9607 1486.5434 1490.5519 1566.5320 2972.6675 2974.6278 2975.2236 2979.9082 2983.7892 2985.3348 3019.8354 3027.3117 3043.8730 3065.2728 3071.6509 3072.7573 3075.1499 3081.9476 3129.5988 3210.1913 2.3048 1.3999 1.8240 1.6503 2.9221 3.4836 1.4003 3.0357 1.1574 1.5728 2.1838 2.9578 3.3603 4.7360 2.6915 3.8356 6.3234 3.7051 1.5545 1.7060 3.4339 1.3738 1.3611 1.4214 1.9688 2.6950 2.1381 1.8552 1.4364 2.8821 1.9978 2.1133 1.3140 2.1110 1.6083 2.2745 1.3737 1.5695 1.7985 1.2833 1.4306 1.6614 2.9419 1.5365 1.2582 1.2155 2.6232 1.5488 1.1263 1.5564 1.0572 1.0801 1.0617 1.1043 1.0478 1.1082 1.2645 1.2869 7.1025 1.0453 1.0502 1.0366 1.0587 1.0471 1.0523 1.0973 1.1007 1.1018 1.1004 1.1013 1.1001 1.0991 1.1009 1.0981 1.0973 0.0019 0.0016 0.0028 0.0060 0.0161 0.0313 0.0311 0.0761 0.0362 0.0647 0.0908 0.1586 0.2403 0.4775 0.3386 0.7761 1.4911 1.0132 0.4750 0.5581 1.1408 0.4954 0.5661 0.6150 0.9111 1.4112 1.1711 1.1317 0.9117 1.8725 1.3313 1.4849 0.9691 1.6041 1.3081 1.9121 1.2260 1.4424 1.7118 1.2447 1.4013 1.6751 3.0879 1.6244 1.4189 1.3845 2.9952 1.8752 1.4153 1.9764 1.3463 1.3779 1.3610 1.4210 1.3496 1.4417 1.6463 1.6846 10.2693 5.4426 5.4753 5.4065 5.5391 5.4924 5.5258 5.8958 5.9435 6.0145 6.0916 6.1223 6.1196 6.1240 6.1609 6.3368 6.6627 0.1352 0.1033 0.3257 0.0667 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