Gaussian 09 GINC-KIMIK2026 CBGUSER 000251765 EM64L-G09RevD.01 8-Feb-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 118.07300000000001 0 1 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31623.inp" -scrdir="/scratch/" chk=000251765.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 7 5 7 14 7 8 15 9 6 10 11 9 12 13 16 17 18 1.2222 1.4821 1.4296 1.0218 1.4117 1.4818 1.0179 1.1558 1.543 1.1131 1.119 1.4496 1.121 1.1156 1.1016 1.1031 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 7 8 2 2 2 6 6 10 5 5 5 9 9 12 1 1 2 3 3 3 16 16 17 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 14 14 8 15 15 6 10 11 10 11 11 9 12 13 12 13 13 2 3 3 16 17 18 17 18 18 116.1627 113.9737 117.9772 117.2089 119.4295 114.413 113.5228 107.7332 108.4388 110.8505 108.664 107.4348 112.2105 109.3974 109.6907 110.3086 110.1088 104.8657 121.9482 123.1847 114.8638 112.7699 108.8292 110.3389 109.2822 107.6375 107.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 4 4 9 9 6 6 14 14 -1 -2 179.5844 estimate D2E/DX2|estimate D2E/DX2 179.9638 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 7 7 7 14 14 14 5 5 14 14 8 8 15 15 7 7 7 15 15 15 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 10 11 6 10 11 1 3 1 3 1 2 1 2 16 17 18 16 17 18 9 12 13 9 12 13 9 12 13 -73.6562 163.1995 47.21 68.573 -54.5713 -170.5608 -10.8399 168.5217 -151.5143 27.8473 -14.261 166.3863 -159.7113 20.936 -91.6937 146.8726 28.7069 55.4563 -65.9773 175.857 -66.5553 56.2115 170.7242 54.8614 177.6282 -67.8592 172.7053 -64.5279 49.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2505 LenP2D= 9028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.08D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00220 0.00273 0.00656 0.00905 0.01043 0.01460 0.04095 0.05214 0.05409 0.05761 0.06017 0.07094 0.07514 0.07940 0.08351 0.09406 0.12880 0.15603 0.15700 0.15773 0.15963 0.16036 0.16316 0.16745 0.22063 0.22198 0.22468 0.23640 0.25524 0.26437 0.28681 0.31496 0.31826 0.31984 0.32300 0.32903 0.33397 0.33516 0.34271 0.35043 0.38153 0.41183 0.43465 0.44121 0.44760 0.85736 1.28148 RFO step: Lambda=-1.41873818D-07. 1 2 3 0.00214875 0.00000572 0.00000000 0.00000379 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.40577 2.76291 2.64947 1.92866 2.63019 2.77002 1.92785 2.25644 2.95217 2.08546 2.08397 2.78014 2.08883 2.09128 2.09095 2.08985 2.08197 2.08463 2.06856 2.10769 2.11783 2.09235 2.07165 1.97486 1.90157 1.89057 1.92298 1.87247 1.89974 1.95419 1.88784 1.91595 1.91715 1.90736 1.87984 2.12010 2.15437 2.00870 1.94832 1.94422 1.87303 1.90226 1.89431 1.90038 3.10573 3.13002 -1.36318 2.77461 0.71054 1.55490 -0.59050 -2.65456 -0.03213 3.11440 -2.94509 0.20144 0.01514 -3.13150 -3.06993 0.06662 -2.02218 2.13001 0.05139 1.06354 -1.06746 3.13711 -1.07420 1.04062 3.08731 1.05929 -3.10907 -1.06238 3.12483 -1.04354 1.00315 -0.00012 0.00005 0.00007 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00006 0.00000 -0.00006 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00014 0.00008 0.00001 -0.00004 0.00012 0.00003 -0.00007 0.00012 0.00005 -0.00007 -0.00014 -0.00003 0.00000 -0.00002 0.00007 0.00000 0.00005 -0.00032 0.00007 0.00020 0.00016 -0.00030 -0.00001 0.00013 0.00004 0.00000 -0.00004 -0.00013 0.00001 -0.00009 -0.00008 0.00014 0.00013 -0.00012 0.00023 0.00006 -0.00029 -0.00034 0.00025 0.00040 -0.00010 0.00000 -0.00020 0.00071 0.00079 -0.00031 -0.00040 -0.00034 -0.00131 -0.00140 -0.00134 0.00130 0.00250 0.00237 0.00357 0.00359 0.00236 0.00211 0.00088 -0.00551 -0.00532 -0.00546 -0.00404 -0.00384 -0.00399 -0.00049 -0.00037 -0.00061 -0.00033 -0.00020 -0.00044 -0.00051 -0.00039 -0.00063 -0.00012 -0.00001 0.00010 0.00001 0.00002 -0.00007 -0.00002 0.00004 -0.00001 -0.00004 0.00000 -0.00006 -0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00010 -0.00003 -0.00003 -0.00016 0.00010 -0.00002 0.00010 0.00001 0.00009 -0.00014 0.00000 0.00005 0.00012 -0.00014 -0.00001 -0.00004 0.00004 -0.00005 0.00014 -0.00021 0.00007 0.00001 0.00004 -0.00002 -0.00040 -0.00029 -0.00013 -0.00011 -0.00017 -0.00001 0.00001 0.00031 0.00034 0.00018 0.00022 0.00052 0.00049 -0.00148 -0.00151 -0.00232 -0.00247 -0.00247 -0.00034 -0.00049 -0.00049 0.00137 0.00140 0.00115 0.00112 0.00115 0.00091 0.00119 0.00122 0.00097 -0.00019 0.00013 0.00018 0.00003 -0.00002 0.00006 0.00001 -0.00002 0.00011 0.00001 -0.00007 -0.00020 -0.00004 0.00000 -0.00006 0.00013 -0.00002 0.00002 -0.00032 0.00012 0.00023 0.00026 -0.00033 -0.00003 -0.00003 0.00015 -0.00002 0.00006 -0.00012 0.00010 -0.00023 -0.00008 0.00020 0.00025 -0.00026 0.00022 0.00002 -0.00025 -0.00040 0.00039 0.00018 -0.00003 0.00001 -0.00016 0.00069 0.00039 -0.00060 -0.00053 -0.00045 -0.00147 -0.00140 -0.00133 0.00161 0.00284 0.00255 0.00379 0.00411 0.00285 0.00063 -0.00063 -0.00783 -0.00779 -0.00793 -0.00438 -0.00433 -0.00448 0.00087 0.00103 0.00054 0.00080 0.00095 0.00047 0.00067 0.00083 0.00034 2.40558 2.76305 2.64965 1.92869 2.63017 2.77008 1.92786 2.25642 2.95228 2.08548 2.08390 2.77994 2.08880 2.09127 2.09090 2.08998 2.08195 2.08465 2.06824 2.10781 2.11806 2.09262 2.07132 1.97483 1.90154 1.89072 1.92296 1.87253 1.89961 1.95429 1.88761 1.91587 1.91734 1.90761 1.87958 2.12032 2.15439 2.00845 1.94793 1.94461 1.87321 1.90222 1.89432 1.90023 3.10642 3.13042 -1.36378 2.77408 0.71009 1.55342 -0.59190 -2.65589 -0.03053 3.11724 -2.94253 0.20523 0.01925 -3.12865 -3.06930 0.06599 -2.03001 2.12222 0.04346 1.05916 -1.07179 3.13263 -1.07332 1.04165 3.08785 1.06009 -3.10812 -1.06192 3.12550 -1.04271 1.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.009288 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 7 5 7 14 7 8 15 9 6 10 11 9 12 13 16 17 18 1.2731 1.4621 1.402 1.0206 1.3918 1.4658 1.0202 1.1941 1.5622 1.1036 1.1028 1.4712 1.1054 1.1067 1.1065 1.1059 1.1017 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 7 8 2 2 2 6 6 10 5 5 5 9 9 12 1 1 2 3 3 3 16 16 17 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 14 14 8 15 15 6 10 11 10 11 11 9 12 13 12 13 13 2 3 3 16 17 18 17 18 18 119.4405 118.5198 120.762 121.3429 119.8831 118.6968 113.1513 108.9522 108.3218 110.1788 107.2847 108.8469 111.9669 108.1651 109.7757 109.8444 109.2836 107.7068 121.4729 123.4364 115.09 111.6305 111.3956 107.3166 108.9914 108.5361 108.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 4 9 6 14 -1 177.9452 -DE/DX|=|0.0001 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 7 7 7 14 14 14 5 5 14 14 8 8 15 15 7 7 7 15 15 15 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 11 6 10 11 1 3 1 3 1 2 1 2 16 17 18 16 17 18 9 12 13 9 12 13 9 12 -78.1045 158.9733 40.7111 89.089 -33.8332 -152.0953 -1.8411 178.4417 -168.7411 11.5417 0.8673 -179.4217 -175.894 3.8169 -115.8622 122.0405 2.9446 60.9366 -61.1607 179.7434 -61.547 59.6234 176.8899 60.693 -178.1366 -60.8701 179.0393 -59.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.07300000000001 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.320972 0.000000 2.318541 2.394584 0.000000 5.263691 3.839883 5.363631 0.000000 2.754543 1.482149 3.730270 3.490829 0.000000 3.237813 2.530415 4.348590 2.605338 1.542971 0.000000 1.222227 1.429634 1.411728 4.724056 2.471677 3.173345 0.000000 2.788893 3.738985 1.481800 6.685243 4.941156 5.490439 2.470160 0.000000 4.290521 3.064681 4.770109 1.155782 2.484548 1.449573 3.902973 6.049903 0.000000 3.795733 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2.201781 3.355227 5.789968 2.786955 0.000000 2.514539 2.089856 3.964020 4.542078 1.102791 2.163433 2.624557 5.029546 3.434805 1.794528 0.000000 2.726013 2.764225 4.166154 3.218976 2.176937 1.105363 2.971399 5.052438 2.119032 3.095709 2.468169 0.000000 4.050971 3.463385 5.469241 3.213984 2.198884 1.106655 4.185394 6.546417 2.112916 2.545044 2.478149 1.786228 0.000000 3.243053 1.020603 2.552102 3.567849 2.145743 3.065683 2.114500 4.014023 3.102045 2.380021 2.971736 3.454150 4.024637 0.000000 3.248692 2.525198 1.020173 5.310989 3.984462 4.805628 2.095916 2.150702 4.934171 4.508644 4.420065 4.711108 5.852646 2.304109 0.000000 3.581939 4.360689 2.137455 7.478089 5.617134 6.416261 3.207126 1.106485 6.910614 6.351927 5.595361 5.980545 7.369448 4.591598 2.559478 0.000000 3.650896 4.374777 2.134108 6.673924 5.636563 6.033220 3.239903 1.105899 6.267310 6.467676 5.839015 5.468501 7.063013 4.512532 2.556877 1.801039 0.000000 2.360312 3.911628 2.079389 6.726813 4.906306 5.382043 2.522115 1.101731 6.025968 5.851107 4.789206 4.715583 6.272033 4.434913 3.000737 1.792540 1.795969 0.000000 3.1354093 0.8013988 0.7265756 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2504 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.13D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.646857304315 -434.563577397051 0.083279907264 -434.787867876689 -0.224290479639 -434.822770079356 -0.034902202667 -434.840840977666 -0.018070898310 -434.844411288195 -0.003570310529 -434.844971960274 -0.000560672079 -434.844990945557 -0.000018985283 -434.844992151654 -0.000001206097 -434.845048697507 -0.000056545853 -434.845048746151 -0.000000048644 -434.845048801431 -0.000000055280 -434.845048824016 -0.000000022585 -434.845048829380 -0.000000005364 -434.845048830271 -0.000000000891 -434.845048830286 -0.000000000015 -434.845048830291 -0.000000000005 -434.845048830 17 4.329696978227e+02 -1.868399549175e+03 5.738571131700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328015. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57186635e-01 -1.33681219e-01 -6.86876237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010321129 -0.046872214 0.040857696 0.000748267 -0.002998367 0.012122497 -0.007388676 -0.014799293 0.002622218 0.047833171 0.070705247 -0.013628495 -0.009957958 -0.009969717 -0.013541211 -0.005771767 -0.014539935 0.016404793 0.013918232 0.048803286 -0.044070063 0.003453522 0.005774971 0.008525917 -0.039498746 -0.059864923 0.013982285 -0.002047301 0.000581264 0.005067689 0.003334852 0.010518779 -0.000624625 0.003792141 0.000280423 -0.008200401 -0.000784774 0.004694712 -0.003014420 -0.002641111 0.003629873 -0.003755724 0.005364570 0.002326113 -0.003525765 -0.001999975 -0.001377497 -0.003398126 -0.001904223 0.000613079 -0.000135408 0.003870905 0.002494197 -0.005688859 0.070705247 0.020716527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.856228280345 -434.856250126715 -0.000021846370 -434.856250079924 0.000000046791 -434.856250152601 -0.000000072677 -434.856250166172 -0.000000013570 -434.856250168091 -0.000000001919 -434.856250168245 -0.000000000154 -434.856250168255 -0.000000000010 -434.856250168260 -0.000000000005 -434.856250168 9 4.327302624005e+02 -1.864202705265e+03 5.719635055096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18327943. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.727888 -14.029321 -14.028017 -14.015049 -10.027021 -9.957172 -9.950990 -9.945205 -9.928007 -0.957490 -0.856112 -0.841055 -0.833634 -0.725421 -0.652515 -0.603139 -0.547945 -0.526812 -0.473505 -0.455861 -0.425947 -0.412001 -0.396640 -0.384513 -0.366800 -0.349425 -0.346119 -0.338985 -0.301844 -0.294179 -0.290348 -0.223341 -0.213914 -0.211174 -0.016652 -0.009754 0.004468 0.030012 0.075377 0.082718 0.093100 0.110660 0.116962 0.137630 0.143508 0.145927 0.158331 0.171700 0.176660 0.189164 0.199509 0.213702 0.232477 0.258486 0.269084 0.270351 0.290523 0.316779 0.326040 0.329717 0.345521 0.352796 0.378266 0.389460 0.407202 0.435772 0.439570 0.471805 0.485034 0.533363 0.541888 0.575133 0.589997 0.613495 0.626728 0.645596 0.712289 0.743764 0.779799 0.807777 0.815859 0.853015 0.884174 0.892762 0.919835 0.945650 0.987101 1.031917 1.058577 1.062713 1.096587 1.101602 1.128689 1.202738 1.267254 1.308017 1.367542 1.438176 1.688992 22.351595 22.421788 22.542533 22.555665 22.623272 31.447504 31.479365 31.491844 41.556362 29.118213 22.046506 22.046938 22.047984 15.961017 15.959589 15.950330 15.956806 15.958418 2.314134 2.212213 2.049962 2.100949 1.558105 1.562265 1.590419 1.667661 1.377474 1.391162 1.264642 1.223012 1.330516 1.155733 1.409117 1.565901 1.244435 1.359472 1.896664 1.926535 1.491845 1.435784 2.087900 2.230729 1.872704 1.763422 1.724124 2.206195 1.325311 1.425214 1.402681 1.528377 1.230057 1.405596 1.193781 1.156135 1.484883 1.171403 1.328813 0.996530 1.052083 1.453536 1.764128 1.341094 1.606026 1.684976 1.578360 1.596564 1.830673 1.719724 2.228680 1.775403 1.452469 2.453893 2.280420 1.746795 1.571996 1.666473 1.477748 2.858945 2.630469 2.139561 2.730161 2.143774 1.945964 2.090689 2.161668 2.154042 2.856957 2.818905 2.908961 2.834449 3.443903 3.477085 3.009912 2.977709 3.133998 2.775672 2.767948 2.624853 2.584794 2.662499 2.596656 2.705773 2.734392 2.982620 3.861135 3.662382 3.620825 5.114127 57.398559 57.414924 57.394958 57.397991 57.381633 80.072400 80.065153 80.071951 105.846320 4.327302624005D+02 PT797.700S Thu Feb 8 16:38:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.268499 -0.383891 -0.395703 0.008677 -0.400812 -0.428822 0.289734 -0.619724 -0.157931 0.234222 0.264023 0.288392 0.249300 0.300036 0.292203 0.225137 0.229158 0.274501 0.00000 -9.95717 -9.95099 -9.94520 -9.92801 -0.95749 -0.85611 -0.84105 -0.83363 -0.72542 -0.65251 -0.60314 -0.54794 -0.52681 -0.47350 -0.45586 -0.42595 -0.41200 -0.39664 -0.38451 -0.36680 -0.34942 -0.34612 -0.33898 -0.30184 -0.29418 -0.29035 -0.22334 -0.21391 -0.21117 -0.01665 -0.00975 0.00447 0.03001 0.07538 0.08272 0.09310 0.11066 0.11696 0.13763 0.14351 0.14593 0.15833 0.17170 0.17666 0.18916 0.19951 0.21370 0.23248 0.25849 0.26908 0.27035 0.29052 0.31678 0.32604 0.32972 0.34552 0.35280 0.37827 0.38946 0.40720 0.43577 0.43957 0.47181 0.48503 0.53336 0.54189 0.57513 0.59000 0.61350 0.62673 0.64560 0.71229 0.74376 0.77980 0.80778 0.81586 0.85301 0.88417 0.89276 0.91983 0.94565 0.98710 1.03192 1.05858 1.06271 1.09659 1.10160 1.12869 1.20274 1.26725 1.30802 1.36754 1.43818 1.68899 22.35159 22.42179 22.54253 22.55567 22.62327 31.44750 31.47936 31.49184 41.55636 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 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H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13250 0.85924 0.96912 0.85666 1.25065 1.07872 1.05722 0.45256 0.33463 0.33007 1.15911 0.83128 0.81930 0.69046 0.98920 1.02816 1.10732 0.19626 0.23972 0.33783 1.15909 0.83132 0.81711 0.69521 1.00407 1.05063 1.06948 0.20394 0.27698 0.29752 1.16043 0.82964 0.95259 0.74386 0.87980 1.00545 0.82668 0.21258 0.18305 0.23298 1.17433 0.81432 0.73442 0.62340 0.84936 0.87879 0.90018 0.10382 0.15130 0.14803 1.17425 0.81423 0.73046 0.63495 0.91000 0.85557 0.92614 0.13212 0.10519 0.13908 1.17451 0.81454 0.79365 0.11298 0.83712 0.83181 0.81999 0.09064 0.08999 0.10455 1.17424 0.81445 0.73163 0.69598 0.81103 0.96955 0.90810 0.10375 0.21357 0.18087 1.17469 0.81387 0.79071 0.33256 0.81306 0.90434 0.77647 0.19050 0.12911 0.21132 0.51441 0.25570 0.50829 0.22341 0.49954 0.20648 0.50370 0.24877 0.49589 0.20188 0.49803 0.20865 0.51181 0.26442 0.51190 0.26365 0.50285 0.21865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.321377 -0.398629 -0.405362 -0.027079 -0.377946 -0.421986 0.330214 -0.603179 -0.136634 0.229896 0.268295 0.293982 0.247531 0.302231 0.293320 0.223766 0.224453 0.278504 0.00000 -7.51163280e-01 -4.52056843e-02 -9.96089459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9093 -0.1149 -2.5318 3.1731 -58.4628 -55.7060 -51.2997 -17.5439 1.9417 -1.2988 -3.3066 -0.5498 3.8564 -17.5439 1.9417 -1.2988 -52.5304 -9.2782 -0.9747 -7.9940 -19.7835 -0.9755 5.7093 4.4841 -5.5800 -2.0606 -1641.1497 -352.9117 -174.2782 -100.4085 -7.7251 -8.8354 -5.3558 -5.4640 -10.7380 -356.8882 -287.7806 -83.7829 -5.5477 4.5908 2.1383 0 -434.8562502 4.253E-9 5.389E-5 -2.4583817,-0.4087841,2.8671658,-13.0434251,1.4436164,-0.9656358 C01 [X(C5H9N3O1)] -0.7511633 -0.0452057 -0.9960895 @ -0.000024630 0.000072640 -0.000107260 -0.000036366 0.000058835 -0.000068907 0.000006918 -0.000117470 -0.000106596 0.000021539 0.000011668 0.000026763 -0.000014030 -0.000058706 -0.000015567 0.000082698 0.000094807 0.000023788 0.000020796 -0.000048401 0.000248101 0.000018483 0.000023244 0.000028772 -0.000062913 -0.000050303 -0.000045257 -0.000002377 -0.000006680 -0.000006181 0.000021685 0.000018435 -0.000014216 0.000004804 -0.000039403 -0.000015660 -0.000024472 -0.000017608 0.000006329 0.000035997 0.000015260 0.000008050 -0.000018745 0.000037450 0.000013613 -0.000000486 -0.000001135 0.000003050 -0.000003952 0.000009058 0.000019960 -0.000024949 -0.000001690 0.000001217 118.07300000000001 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000251765 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32297.inp" -scrdir="/scratch/" chk=000251765-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 12 12 12 12 12 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 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 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 (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| 0.000238 0.000057 0.038857 0.009684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.6526883157 108 252 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.334574 0.000000 2.347476 2.357519 0.000000 5.246703 3.789690 5.369995 0.000000 2.791904 1.462071 3.710483 3.539233 0.000000 3.291591 2.524719 4.449504 2.664776 1.562221 0.000000 1.273079 1.402041 1.391838 4.692710 2.473557 3.237058 0.000000 2.862120 3.730242 1.465831 6.567751 4.962285 5.563458 2.491651 0.000000 4.285287 3.023740 4.814975 1.194056 2.514833 1.471185 3.899340 6.006130 0.000000 3.825129 2.098478 4.440912 3.625666 1.103581 2.201782 3.355228 5.789969 2.786954 0.000000 2.514539 2.089857 3.964021 4.542078 1.102792 2.163434 2.624558 5.029546 3.434805 1.794528 0.000000 2.726013 2.764224 4.166154 3.218976 2.176936 1.105363 2.971399 5.052438 2.119031 3.095709 2.468168 0.000000 4.050971 3.463384 5.469241 3.213984 2.198883 1.106655 4.185394 6.546416 2.112915 2.545043 2.478149 1.786228 0.000000 3.243053 1.020604 2.552103 3.567849 2.145744 3.065684 2.114500 4.014023 3.102045 2.380021 2.971736 3.454150 4.024637 0.000000 3.248692 2.525198 1.020174 5.310989 3.984462 4.805628 2.095916 2.150703 4.934170 4.508645 4.420065 4.711108 5.852645 2.304108 0.000000 3.581938 4.360689 2.137455 7.478089 5.617134 6.416261 3.207125 1.106486 6.910614 6.351927 5.595361 5.980545 7.369447 4.591598 2.559478 0.000000 3.650896 4.374776 2.134107 6.673923 5.636563 6.033220 3.239902 1.105898 6.267309 6.467676 5.839014 5.468501 7.063012 4.512531 2.556877 1.801039 0.000000 2.360312 3.911627 2.079389 6.726813 4.906305 5.382043 2.522115 1.101731 6.025967 5.851107 4.789206 4.715583 6.272032 4.434913 3.000737 1.792539 1.795968 0.000000 C5H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:3.2,5.3,6.1,9.1/rA:18O1NNN1CCC3CC2HHHHHHHHH/rB:;;;s2;s5;s1s2s3;s3;s4s6;s5;s5;s6;s6;s2;s3;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 3.1354097 0.8013988 0.7265755 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= 2628 NPrTT= 13419 LenC2= 2504 LenP2D= 9015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.13D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -434.654040721134 -434.508305623977 0.145735097157 -434.787848649313 -0.279543025336 -434.845417385924 -0.057568736611 -434.848298506850 -0.002881120926 -434.855437408545 -0.007138901695 -434.856180735362 -0.000743326817 -434.856200772692 -0.000020037330 -434.856202789047 -0.000002016355 -434.856245389592 -0.000042600545 -434.856245127627 0.000000261965 -434.856245563026 -0.000000435399 -434.856245573330 -0.000000010304 -434.856245584500 -0.000000011170 -434.856245585205 -0.000000000705 -434.856245585379 -0.000000000174 -434.856245585385 -0.000000000006 -434.856245585 17 4.327302822795e+02 -1.864202699573e+03 5.719634833923e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18328123. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18321883. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.07D+02 4.50D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 4.11D+01 1.63D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 1.29D-01 5.98D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 5.73D-05 1.10D-03. 30 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 5.31D-09 1.22D-05. 3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 3.59D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 4.08D-15 Solved reduced A of dimension 249 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.753 1.346 75.476 -4.110 5.954 57.352 123.024 -8.246 150.381 -11.346 27.007 98.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT372.500S Thu Feb 8 16:39:46 2018 -18.72789 -14.02933 -14.02801 -14.01505 -10.02702 -9.95717 -9.95099 -9.94520 -9.92801 -0.95749 -0.85611 -0.84105 -0.83363 -0.72542 -0.65251 -0.60314 -0.54795 -0.52681 -0.47350 -0.45586 -0.42594 -0.41200 -0.39664 -0.38451 -0.36680 -0.34942 -0.34612 -0.33898 -0.30184 -0.29418 -0.29035 -0.22335 -0.21392 -0.21118 -0.01665 -0.00975 0.00447 0.03001 0.07538 0.08272 0.09310 0.11066 0.11697 0.13763 0.14350 0.14593 0.15833 0.17170 0.17665 0.18917 0.19951 0.21371 0.23248 0.25849 0.26909 0.27035 0.29051 0.31678 0.32604 0.32973 0.34552 0.35280 0.37828 0.38948 0.40722 0.43580 0.43966 0.47181 0.48504 0.53337 0.54189 0.57513 0.58999 0.61352 0.62673 0.64560 0.71227 0.74376 0.77982 0.80777 0.81587 0.85302 0.88418 0.89277 0.91983 0.94565 0.98710 1.03191 1.05857 1.06271 1.09658 1.10160 1.12869 1.20275 1.26727 1.30802 1.36757 1.43818 1.68899 22.35160 22.42179 22.54253 22.55566 22.62327 31.44750 31.47937 31.49184 41.55636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C H H H H H H H H H -0.321423 -0.398668 -0.405416 -0.027083 -0.377880 -0.421908 0.330341 -0.603235 -0.136652 0.229877 0.268283 0.293948 0.247506 0.302237 0.293319 0.223778 0.224469 0.278508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.321423 -0.096430 -0.112098 -0.027083 0.120280 0.119546 0.330341 0.123519 -0.136652 0.00000 7.47515022e-01 -9.03326888e-02 9.95870365e-01 8.97534150e+01 1.34626285e+00 7.54755857e+01 -4.10976096e+00 5.95443584e+00 5.73520197e+01 -10.8944 -0.0010 -0.0009 -0.0005 4.6536 12.5334 38.0324 55.3355 99.4693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0256 55.3182 99.4436 119.9723 140.0485 166.0714 243.1086 311.0197 343.4912 369.9333 384.7843 487.8068 521.6252 573.0461 665.7704 713.8140 814.4607 848.9412 908.0917 1001.4350 1046.4269 1060.6816 1127.5985 1132.7035 1174.1502 1197.8483 1233.7425 1267.7953 1315.6290 1365.3590 1422.3943 1440.3601 1447.4472 1455.0463 1480.3636 1487.8287 1530.4850 1632.6548 2193.7299 2974.4845 3005.9141 3028.5479 3051.3153 3068.7072 3099.2726 3109.5817 3553.9968 3563.3943 5.8386 4.4055 2.9576 1.1831 3.3948 4.0079 2.6249 1.7399 2.2238 4.2948 2.7240 3.5704 1.2248 3.0621 3.7411 9.2449 2.6741 2.8896 2.7608 2.7431 2.3117 4.0641 1.2785 1.5269 2.8835 1.1849 1.5775 1.5199 1.2175 1.2450 1.1802 1.2107 1.0875 1.2807 1.2831 1.0601 1.8033 5.0441 12.3844 1.0355 1.0592 1.0613 1.1027 1.0999 1.1057 1.0974 1.0781 1.0771 0.0050 0.0079 0.0172 0.0100 0.0392 0.0651 0.0914 0.0992 0.1546 0.3463 0.2376 0.5006 0.1964 0.5925 0.9770 2.7754 1.0451 1.2270 1.3413 1.6208 1.4914 2.6939 0.9578 1.1542 2.3422 1.0017 1.4148 1.4393 1.2416 1.3675 1.4068 1.4799 1.3424 1.5976 1.6567 1.3826 2.4888 7.9218 35.1150 5.3978 5.6389 5.7351 6.0490 6.1028 6.2575 6.2521 8.0232 8.0583 4.3683 22.3009 8.1083 3.6408 2.8431 8.3318 3.3129 11.0511 19.2116 7.0951 5.6350 1.2754 249.5356 28.5998 4.4812 15.3563 6.3508 5.7402 9.2707 2.2723 0.8707 9.9145 1.5435 36.0005 10.4009 30.4129 115.0905 80.8182 38.3313 5.9629 38.1223 22.8731 20.5484 9.8349 160.6090 28.2399 325.2728 173.2264 16.8274 86.9762 8.9459 33.2620 43.2005 7.6386 6.4490 1.9872 8.2818 19.4166 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.16 0.11 -0.10 -0.01 -0.13 0.16 -0.08 -0.02 0.05 0.33 0.07 -0.15 -0.03 -0.10 0.11 0.06 -0.08 0.05 -0.09 0.00 0.03 -0.18 0.14 -0.10 0.21 0.00 -0.06 -0.08 -0.05 0.08 -0.06 -0.12 0.15 0.11 -0.20 0.08 -0.01 -0.01 0.05 0.01 -0.17 0.23 -0.01 -0.13 0.17 -0.09 0.07 -0.25 -0.28 0.22 0.02 -0.25 0.25 -0.21 0.15 -0.19 0.17 -0.06 -0.06 -0.07 -0.14 0.11 -0.10 0.20 0.10 0.12 -0.03 -0.08 -0.10 -0.07 0.00 -0.04 0.00 -0.06 0.01 -0.08 0.12 -0.01 0.06 0.05 0.04 -0.01 -0.17 -0.08 0.01 -0.05 -0.18 -0.13 -0.02 -0.09 -0.14 0.07 -0.02 -0.13 -0.01 -0.15 -0.30 0.29 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