Gaussian 09 GINC-KIMIK2023 CBGUSER 000236699 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.08989999999994 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10609.inp" -scrdir="/scratch/" chk=000236699.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 000236699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 13 12 18 12 13 13 19 20 7 8 12 9 10 14 11 15 11 16 17 1.3884 1.4236 1.379 0.9968 1.2145 1.2033 1.3878 1.0148 1.0151 1.4091 1.4101 1.469 1.4017 1.3925 1.0955 1.3934 1.09 1.4037 1.0896 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 13 19 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 18 19 20 20 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 10 17 17 3 6 6 4 5 5 118.9443 111.9007 118.1635 116.6213 114.5619 117.7069 121.6052 120.6836 121.4148 116.0764 122.2423 120.652 118.8197 120.5282 118.6027 119.5341 121.8629 120.3539 119.9119 119.734 120.4382 119.7527 119.808 118.4126 111.5112 130.0731 122.4189 106.9924 130.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 18 18 19 19 20 20 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 12 12 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 4 5 3 6 1 4 1 4 1 9 1 9 10 14 10 14 2 3 2 3 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 -68.1935 117.6095 -23.5461 163.7797 1.0198 -179.5611 -20.1419 167.9466 -162.8687 25.2198 -174.5251 -0.689 4.7261 178.5622 0.5969 -179.5563 -178.6615 1.1853 -178.1821 1.1503 1.0471 -179.6206 174.4126 -5.7984 0.268 -179.9429 -0.0995 -179.9488 -179.9437 0.207 0.2573 179.8728 -179.5266 0.0889 -0.3417 -179.9569 179.5079 -0.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4022 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.01193 0.01552 0.01704 0.01749 0.01860 0.01971 0.02017 0.02059 0.02078 0.02103 0.02117 0.02128 0.02144 0.04702 0.06223 0.07149 0.15351 0.15986 0.16000 0.16005 0.16027 0.16092 0.16265 0.22005 0.22475 0.23213 0.24517 0.24885 0.25025 0.25249 0.25941 0.31153 0.34178 0.34590 0.34801 0.34869 0.36496 0.39030 0.41821 0.42497 0.43204 0.44985 0.45018 0.45676 0.46003 0.46264 0.46854 0.48461 0.49049 0.49696 0.53515 0.82493 1.00631 RFO step: Lambda=-1.02618884D-07. 1 2 0.00105755 0.00000079 0.00000063 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.66787 2.72965 2.66010 1.87924 2.37202 2.35425 2.58668 1.92195 1.91981 2.69570 2.68837 2.80721 2.66433 2.65879 2.06502 2.66429 2.06706 2.67477 2.06845 2.06979 2.07104 1.88675 2.09391 2.06854 2.10409 2.06233 2.12749 2.09237 2.15034 2.02473 2.10683 2.11576 2.06035 2.10704 2.09689 2.06476 2.12151 2.08974 2.09394 2.09950 2.09458 2.08864 2.09990 2.10477 1.95518 2.22296 2.16670 1.87661 2.23794 -1.09000 2.10588 -0.25218 2.95142 0.02175 3.14014 -0.18598 3.02094 -3.13362 0.07330 -3.10686 -0.02202 -0.01348 3.07136 0.01697 -3.13363 -3.07742 0.05516 3.08140 -0.08531 -0.10921 3.00726 3.09755 -0.05214 0.00879 -3.14090 0.00137 3.13952 -3.13098 0.00717 0.01008 3.13998 -3.12314 0.00676 -0.01513 3.13823 3.12992 0.00010 -0.00002 0.00002 -0.00007 0.00000 0.00016 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00009 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00002 0.00004 0.00012 0.00009 -0.00004 -0.00005 -0.00003 -0.00006 -0.00003 -0.00012 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00024 -0.00014 -0.00005 -0.00003 0.00010 0.00007 -0.00008 0.00001 -0.00013 0.00019 -0.00007 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00011 0.00008 0.00003 -0.00010 0.00013 -0.00005 -0.00052 -0.00040 -0.00064 -0.00023 0.00005 -0.00002 -0.00047 -0.00004 -0.00060 -0.00018 -0.00003 -0.00015 -0.00008 -0.00020 0.00003 0.00008 0.00009 0.00013 0.00035 0.00028 0.00030 0.00022 0.00004 0.00007 0.00016 0.00019 0.00007 0.00008 0.00003 0.00004 -0.00005 -0.00001 -0.00008 -0.00004 -0.00006 -0.00010 -0.00008 -0.00011 -0.00006 0.00003 -0.00013 -0.00003 0.00015 0.00002 0.00001 0.00009 0.00005 0.00005 0.00000 -0.00017 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00010 0.00004 -0.00007 -0.00010 0.00000 0.00004 -0.00005 0.00003 -0.00006 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 -0.00004 0.00015 -0.00011 -0.00001 -0.00012 0.00013 0.00057 0.00053 -0.00112 -0.00117 -0.00010 -0.00001 -0.00065 -0.00069 0.00008 0.00004 0.00005 0.00008 0.00004 0.00007 -0.00003 -0.00012 -0.00003 -0.00011 -0.00003 0.00007 -0.00004 0.00007 -0.00005 -0.00012 -0.00008 -0.00015 -0.00001 -0.00001 0.00008 0.00007 0.00004 0.00004 0.00011 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00015 0.00001 0.00027 0.00012 -0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00029 -0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00021 -0.00025 -0.00001 -0.00009 0.00000 0.00008 -0.00004 -0.00004 -0.00010 0.00013 -0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00003 -0.00015 0.00023 -0.00008 -0.00011 0.00001 0.00008 0.00004 0.00013 -0.00176 -0.00141 -0.00006 -0.00003 -0.00112 -0.00074 -0.00052 -0.00014 0.00002 -0.00007 -0.00005 -0.00013 0.00000 -0.00004 0.00006 0.00002 0.00032 0.00035 0.00026 0.00029 -0.00001 -0.00005 0.00007 0.00004 0.00006 0.00007 0.00010 0.00011 -0.00001 0.00003 0.00003 0.00006 -0.00006 -0.00009 -0.00007 -0.00010 2.66784 2.72973 2.65995 1.87926 2.37228 2.35437 2.58665 1.92199 1.91983 2.69569 2.68834 2.80692 2.66426 2.65881 2.06501 2.66428 2.06707 2.67474 2.06844 2.06978 2.07083 1.88650 2.09390 2.06844 2.10409 2.06240 2.12745 2.09233 2.15024 2.02487 2.10679 2.11570 2.06039 2.10706 2.09688 2.06480 2.12148 2.08972 2.09395 2.09951 2.09463 2.08857 2.09993 2.10463 1.95541 2.22288 2.16659 1.87662 2.23802 -1.08996 2.10601 -0.25394 2.95001 0.02169 3.14011 -0.18710 3.02021 -3.13414 0.07316 -3.10685 -0.02209 -0.01352 3.07123 0.01697 -3.13368 -3.07736 0.05518 3.08173 -0.08496 -0.10895 3.00755 3.09754 -0.05219 0.00887 -3.14086 0.00143 3.13959 -3.13087 0.00728 0.01007 3.14001 -3.12312 0.00682 -0.01519 3.13814 3.12985 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000027 0.006244 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 13 12 18 12 13 13 19 20 7 8 12 9 10 14 11 15 11 16 17 1.4118 1.4445 1.4077 0.9945 1.2552 1.2458 1.3688 1.017 1.0159 1.4265 1.4226 1.4855 1.4099 1.407 1.0928 1.4099 1.0938 1.4154 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 12 13 13 19 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 1 1 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 18 19 20 20 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 10 17 17 3 6 6 4 5 5 118.6619 108.1026 119.972 118.5184 120.5553 118.1625 121.896 119.884 123.2053 116.0087 120.7122 121.2241 118.0492 120.7247 120.1427 118.3019 121.5537 119.7331 119.9741 120.2925 120.0109 119.6705 120.3153 120.5946 112.0237 127.3663 124.1429 107.5221 128.2243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 18 18 19 19 20 20 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 12 12 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 4 5 3 6 1 4 1 4 1 9 1 9 10 14 10 14 2 3 2 3 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 -62.4525 120.658 -14.4487 169.1038 1.2459 179.9168 -10.6558 173.0872 -179.5434 4.1995 -178.0101 -1.2617 -0.7721 175.9762 0.972 -179.544 -176.3234 3.1606 176.5515 -4.888 -6.2571 172.3034 177.4767 -2.9874 0.5038 -179.9603 0.0785 179.881 -179.3917 0.4108 0.5777 179.9078 -178.9428 0.3873 -0.867 179.8073 179.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13224 0.85944 0.93785 0.89365 0.98602 1.31093 1.17346 0.17295 0.47418 0.38255 1.13229 0.85946 0.94723 0.88126 1.21320 0.99333 1.26328 0.42908 0.21692 0.51101 1.13243 0.85923 0.96961 0.84562 1.07951 1.29927 1.03619 0.20156 0.44120 0.37246 1.13244 0.85923 0.97376 0.82820 1.26660 1.07644 1.07493 0.40568 0.37630 0.20620 1.15914 0.83127 0.83149 0.72746 0.98087 1.17032 0.98749 0.21290 0.50068 0.17938 1.17424 0.81391 0.75238 0.41852 0.92297 0.88931 0.84016 -0.11703 -0.03571 0.22296 1.17442 0.81383 0.77599 0.31258 0.77092 0.96186 0.81107 -0.04147 -0.04041 0.16343 1.17439 0.81398 0.75656 0.56125 0.91127 0.95950 0.74303 0.05543 0.11517 0.21542 1.17434 0.81406 0.75540 0.52926 0.92707 0.92860 0.78280 0.05603 0.15793 0.23430 1.17436 0.81414 0.75396 0.52098 0.94458 0.91088 0.77405 0.15393 -0.04492 0.23077 1.17442 0.81412 0.76095 0.51191 0.92633 0.93858 0.74477 0.01363 0.08866 0.21842 1.17453 0.81382 0.80791 0.17824 0.86673 0.87295 0.74701 0.11204 0.12129 0.15972 1.17452 0.81425 0.80357 0.13167 0.83514 0.78227 0.85374 0.13147 0.13282 0.09288 0.50987 0.20819 0.51181 0.22426 0.51735 0.24409 0.51668 0.24507 0.46858 0.14507 0.49156 0.17511 0.49354 0.17986 -0.9714 -1.1110 -1.8834 2.3928 -59.9344 -63.3948 -79.6886 -6.1484 -5.5145 -3.3044 7.7382 4.2778 -12.0160 -6.1484 -5.5145 -3.3044 18.0592 -42.2244 -28.3390 -18.5631 -7.0446 -13.5867 -1.6926 -13.9416 -3.2428 -1.7314 -1287.7810 -733.6072 -209.0195 -41.9544 -57.9368 3.5455 -1.8071 -43.1523 28.0605 -458.4884 -317.8122 -203.6414 5.9675 2.4464 8.7664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.372756 0.000000 2.836471 2.314236 0.000000 2.378773 4.370307 3.077943 0.000000 2.269515 5.425985 3.302675 2.352865 0.000000 2.496761 2.399284 2.458792 3.240137 4.310578 0.000000 1.411777 3.739215 3.010094 2.842722 3.582434 1.426503 0.000000 3.764682 2.726650 3.700577 4.390460 5.698154 1.422625 2.444259 0.000000 2.393033 4.861215 4.412189 3.806749 4.572499 2.465180 1.409903 2.818464 0.000000 4.234774 4.132563 4.910024 5.067511 6.368702 2.465486 2.825854 1.406970 2.446927 0.000000 3.698413 5.019871 5.195110 4.827321 5.895075 2.846464 2.443759 2.440980 1.409882 1.415430 0.000000 2.985678 1.407666 1.255218 3.276808 4.112698 1.485514 2.545786 2.517247 3.834534 3.816269 4.330276 0.000000 1.444467 4.514233 2.753022 1.245816 1.368813 3.155900 2.456792 4.483913 3.501982 5.132635 4.734097 3.198789 0.000000 4.650999 2.311723 3.948712 5.030101 6.407967 2.163333 3.427553 1.092759 3.911107 2.178239 3.437499 2.696814 5.225030 0.000000 2.566512 5.835798 5.076616 4.084704 4.518985 3.442958 2.155620 3.911981 1.093843 3.448622 2.190503 4.698964 3.644147 5.004483 0.000000 5.329152 4.748488 5.849417 6.062669 7.455216 3.453860 3.920415 2.171749 3.440171 1.094577 2.182777 4.687500 6.203670 2.512160 4.359247 0.000000 4.563822 6.083937 6.273111 5.703468 6.726387 3.941734 3.433482 3.435837 2.171688 2.183607 1.095285 5.425357 5.611545 4.348192 2.524548 2.520404 0.000000 4.889394 0.994453 2.359499 4.723468 5.578904 3.250086 4.485487 3.716715 5.706492 5.123225 5.970653 1.959690 4.849440 3.271166 6.627859 5.734786 7.045161 0.000000 2.373327 5.716598 3.503694 3.233678 1.017050 4.553215 3.760518 5.943406 4.694208 6.576453 6.046146 4.370637 2.073406 6.676618 4.570842 7.669300 6.848784 5.859250 0.000000 3.223603 5.914690 3.807294 2.626996 1.015920 5.068407 4.460207 6.446726 5.465578 7.179636 6.759165 4.707178 2.057572 7.083563 5.410807 8.250941 7.592709 5.947526 1.765509 0.000000 1.1339050 0.7240866 0.4909379 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4017 LenP2D= 14112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.613556203450 -663.516794478024 0.096761725426 -663.818647967509 -0.301853489485 -663.863972083812 -0.045324116303 -663.912587121762 -0.048615037951 -663.915838292737 -0.003251170975 -663.916197426413 -0.000359133676 -663.916235933222 -0.000038506809 -663.916247082825 -0.000011149603 -663.916248207461 -0.000001124635 -663.916169470383 0.000078737077 -663.916169676627 -0.000000206244 -663.916169657476 0.000000019151 -663.916169723575 -0.000000066099 -663.916169733758 -0.000000010183 -663.916169734060 -0.000000000301 -663.916169734115 -0.000000000055 -663.916169734120 -0.000000000005 -663.916169734 18 6.615936197091e+02 -3.128179114544e+03 1.016355792371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82189483e-01 -4.37095100e-01 -7.40999757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006784411 0.002068725 -0.015146566 -0.023748138 -0.020206494 0.006273699 0.067265068 0.002489074 -0.010627201 -0.006153899 -0.001241508 0.064196090 -0.003296712 -0.007431622 0.006535182 -0.001931176 0.001988100 0.002274935 0.002592976 0.006383713 -0.004932201 -0.005300697 -0.011808354 0.003365261 0.002859024 0.001034199 -0.000243638 -0.010695986 0.000844018 0.001662213 -0.009008825 0.009871347 -0.000038473 -0.042230389 -0.002166625 0.006067213 0.022902133 0.001943379 -0.057971962 0.001582593 0.001498030 -0.000626311 0.002090257 0.000887735 -0.000801758 -0.003472059 -0.000395783 0.000461305 -0.001358332 0.002064540 -0.000120960 0.001329636 0.006514908 -0.001068903 -0.004062593 0.002104435 -0.005163159 0.003852709 0.003558183 0.005905233 0.067265068 0.016669582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -663.927637619052 -663.927722027282 -0.000084408229 -663.927721983717 0.000000043565 -663.927682615884 0.000039367833 -663.927679664570 0.000002951313 -663.927683105855 -0.000003441285 -663.927683149145 -0.000000043290 -663.927683161083 -0.000000011938 -663.927683161327 -0.000000000244 -663.927683161406 -0.000000000078 -663.927683161430 -0.000000000025 -663.927683161422 0.000000000008 -663.927683161 12 6.609326078669e+02 -3.108285918819e+03 1.006929762767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809991 -18.807975 -18.766585 -18.749630 -14.029542 -10.054880 -10.041781 -9.986931 -9.940367 -9.928054 -9.924378 -9.921791 -9.920473 -1.018744 -1.011560 -0.940721 -0.934602 -0.845535 -0.794525 -0.713561 -0.693803 -0.619469 -0.589597 -0.567092 -0.530509 -0.509887 -0.482839 -0.466004 -0.434820 -0.432595 -0.416996 -0.404119 -0.400506 -0.391157 -0.381139 -0.359262 -0.350996 -0.336995 -0.331236 -0.318803 -0.278847 -0.269946 -0.246868 -0.240831 -0.237302 -0.232579 -0.224045 -0.094403 -0.051438 -0.008531 -0.001423 0.038973 0.046368 0.079192 0.092832 0.108901 0.123991 0.126951 0.128009 0.145771 0.159609 0.166128 0.188875 0.201638 0.221990 0.230731 0.251794 0.262755 0.265524 0.266838 0.277094 0.288592 0.306370 0.325713 0.339186 0.342168 0.352960 0.357064 0.374851 0.379402 0.394474 0.404640 0.411853 0.412524 0.421628 0.427551 0.452685 0.454161 0.479386 0.491510 0.511874 0.518588 0.532816 0.578210 0.586293 0.598332 0.612582 0.623723 0.639815 0.647153 0.687203 0.693712 0.731792 0.752160 0.772880 0.805050 0.807656 0.824747 0.861065 0.869868 0.889577 0.909471 0.918262 0.929237 0.965232 0.976285 1.016050 1.041585 1.044507 1.104437 1.130073 1.151084 1.156128 1.218919 1.312473 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2.262157 2.551323 2.806405 2.048709 2.243795 2.085536 2.610073 2.826788 2.672247 2.100994 2.595532 2.618759 2.469759 2.640866 2.464064 2.515510 2.799538 2.902915 3.051128 2.877181 2.718513 2.818081 2.872616 2.968008 3.138953 2.906779 2.980201 2.981792 2.774473 2.891120 2.959668 2.571959 2.840641 3.077390 2.689563 2.759000 3.499902 2.920329 4.855251 5.113179 5.259970 5.384212 57.409958 57.395909 57.403695 57.403301 57.403926 57.396918 57.395313 57.381995 80.073704 105.853482 105.842822 105.844420 105.841326 6.609326078669D+02 PT1183.500S 2017-12-15T21:36:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C H H H H H H H -0.323252 -0.447042 -0.237077 -0.199778 -0.581007 0.118289 0.297780 -0.306003 -0.359782 -0.232733 -0.191787 0.145753 0.247678 0.281945 0.263937 0.238557 0.238249 0.386345 0.333327 0.326601 0.00000 -10.05488 -10.04178 -9.98693 -9.94037 -9.92805 -9.92438 -9.92179 -9.92047 -1.01874 -1.01156 -0.94072 -0.93460 -0.84553 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85938 0.94201 0.90205 0.97822 1.30166 1.16289 0.19288 0.47091 0.38532 1.13236 0.85939 0.95224 0.89381 1.19373 0.99768 1.25421 0.42754 0.23128 0.50169 1.13253 0.85915 0.97445 0.86491 1.04705 1.29283 1.03590 0.22333 0.44638 0.37478 1.13252 0.85917 0.97602 0.84790 1.26537 1.08202 1.03689 0.42123 0.39345 0.22501 1.15906 0.83138 0.82451 0.71137 0.96623 1.19733 0.99646 0.18698 0.52430 0.20008 1.17429 0.81393 0.75199 0.43982 0.91451 0.87952 0.83147 -0.12078 -0.05234 0.21653 1.17445 0.81387 0.77362 0.33480 0.75963 0.95297 0.80946 -0.03811 -0.03674 0.16351 1.17441 0.81400 0.75676 0.57159 0.90403 0.95407 0.74429 0.05909 0.11400 0.21706 1.17437 0.81408 0.75490 0.53957 0.91993 0.92135 0.78291 0.05277 0.15027 0.23970 1.17439 0.81416 0.75398 0.53223 0.93792 0.90288 0.77189 0.15019 -0.03524 0.22984 1.17444 0.81414 0.76046 0.52269 0.91468 0.93283 0.74718 0.02019 0.09335 0.21734 1.17463 0.81384 0.80605 0.23172 0.84217 0.86139 0.73647 0.10619 0.12769 0.16069 1.17459 0.81431 0.80419 0.13271 0.82803 0.77275 0.84106 0.12277 0.13808 0.08849 0.51089 0.20801 0.51065 0.23220 0.51478 0.24895 0.51477 0.24888 0.47206 0.14255 0.48630 0.16889 0.48810 0.16991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C H H H H H H H -0.327625 -0.443928 -0.251300 -0.239581 -0.597696 0.151034 0.292544 -0.309298 -0.349856 -0.232241 -0.197295 0.139172 0.283007 0.281102 0.257152 0.236265 0.236353 0.385388 0.344811 0.341990 0.00000 -1.11338269e-01 1.18321565e-01 -7.48694793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2830 0.3007 -1.9030 1.9473 -55.0534 -63.5089 -80.4239 -1.3850 -5.4361 -3.6243 11.2753 2.8199 -14.0952 -1.3850 -5.4361 -3.6243 46.4111 -32.2386 -26.6777 -16.5389 13.8834 -13.1520 -0.1681 -7.0047 -1.4385 -4.1025 -1190.5318 -752.8462 -224.6491 27.2026 -59.9605 9.8905 4.9639 -37.6737 42.2781 -459.9486 -321.1156 -206.6244 4.0547 9.2875 18.0114 0 -663.9276832 3.336E-9 4.761E-5 8.3829241,2.096498,-10.4794221,-1.0296842,-4.041621,-2.6945532 C01 [X(C8H7N1O4)] -0.1113383 0.1183216 -0.7486948 @ -0.000023929 0.000026738 -0.000008598 0.000049451 0.000033455 -0.000016046 0.000155822 -0.000026578 -0.000040191 -0.000024671 0.000012675 0.000041737 -0.000028300 -0.000003359 -0.000005972 0.000068805 -0.000044054 -0.000006540 -0.000004323 0.000004074 0.000000962 0.000006195 -0.000017791 0.000007910 0.000014135 -0.000021758 -0.000008636 0.000000806 0.000027142 -0.000009170 -0.000004756 -0.000025751 0.000005042 -0.000280893 0.000056086 0.000071634 0.000041429 -0.000034847 -0.000009416 -0.000002393 0.000006774 -0.000002098 -0.000004592 0.000002892 -0.000001924 0.000004968 0.000003716 -0.000000754 0.000007132 0.000002823 -0.000009585 0.000009025 0.000007897 0.000000949 0.000009528 -0.000012943 -0.000019471 0.000006561 0.000002810 0.000010166 174.08989999999994 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000236699 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29637.inp" -scrdir="/scratch/" chk=000236699-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 000236699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000058 0.027055 0.006359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.4959032698 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.372755 0.000000 2.836471 2.314237 0.000000 2.378773 4.370308 3.077943 0.000000 2.269515 5.425985 3.302675 2.352864 0.000000 2.496761 2.399284 2.458792 3.240137 4.310578 0.000000 1.411776 3.739215 3.010094 2.842722 3.582433 1.426503 0.000000 3.764682 2.726650 3.700577 4.390460 5.698154 1.422626 2.444260 0.000000 2.393033 4.861215 4.412188 3.806749 4.572498 2.465180 1.409903 2.818464 0.000000 4.234773 4.132563 4.910024 5.067511 6.368701 2.465485 2.825854 1.406969 2.446926 0.000000 3.698413 5.019871 5.195110 4.827321 5.895074 2.846465 2.443759 2.440980 1.409881 1.415430 0.000000 2.985678 1.407666 1.255219 3.276809 4.112699 1.485513 2.545785 2.517247 3.834534 3.816269 4.330276 0.000000 1.444466 4.514232 2.753021 1.245816 1.368812 3.155899 2.456791 4.483912 3.501982 5.132635 4.734096 3.198789 0.000000 4.650998 2.311723 3.948712 5.030101 6.407967 2.163333 3.427553 1.092759 3.911107 2.178238 3.437499 2.696814 5.225029 0.000000 2.566512 5.835797 5.076616 4.084704 4.518984 3.442958 2.155620 3.911981 1.093843 3.448622 2.190503 4.698963 3.644147 5.004482 0.000000 5.329152 4.748488 5.849418 6.062670 7.455216 3.453860 3.920416 2.171749 3.440171 1.094578 2.182778 4.687500 6.203670 2.512160 4.359247 0.000000 4.563822 6.083937 6.273112 5.703469 6.726387 3.941734 3.433483 3.435837 2.171688 2.183607 1.095285 5.425357 5.611545 4.348192 2.524549 2.520403 0.000000 4.889394 0.994453 2.359499 4.723468 5.578904 3.250085 4.485486 3.716715 5.706491 5.123225 5.970653 1.959690 4.849439 3.271166 6.627859 5.734786 7.045161 0.000000 2.373327 5.716598 3.503693 3.233678 1.017050 4.553214 3.760517 5.943406 4.694207 6.576452 6.046145 4.370637 2.073405 6.676617 4.570842 7.669300 6.848784 5.859249 0.000000 3.223602 5.914690 3.807294 2.626996 1.015919 5.068408 4.460206 6.446726 5.465578 7.179635 6.759164 4.707179 2.057572 7.083563 5.410806 8.250941 7.592709 5.947526 1.765508 0.000000 C8H7NO4 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 0 174.08989999999994 AuxInfo=1/0/N:10,11,8,9,6,7,12,13,5,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:20OOO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s2s3s6;s1s4s5;s8;s9;s10;s11;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.1339051 0.7240866 0.4909380 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= 4278 NPrTT= 22449 LenC2= 4017 LenP2D= 14112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.621336303152 -663.434727078674 0.186609224478 -663.803717245730 -0.368990167055 -663.854796881925 -0.051079636195 -663.920832968480 -0.066036086556 -663.926930872452 -0.006097903971 -663.927570679301 -0.000639806849 -663.927666013071 -0.000095333770 -663.927685477510 -0.000019464439 -663.927687887477 -0.000002409967 -663.927693524632 -0.000005637155 -663.927693733859 -0.000000209227 -663.927693729708 0.000000004151 -663.927693807597 -0.000000077889 -663.927693822996 -0.000000015399 -663.927693823417 -0.000000000421 -663.927693823458 -0.000000000041 -663.927693823487 -0.000000000029 -663.927693823486 0.000000000001 -663.927693823 19 6.609325608834e+02 -3.108285996980e+03 1.006929839003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 2.97D+02 9.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.25D+02 2.26D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 4.67D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 3.03D-04 1.99D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.01D-07 2.45D-05. 9 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 7.82D-12 3.57D-07. 3 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 2.69D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.740 -8.093 114.248 10.751 6.033 58.849 276.380 -12.064 220.465 39.375 22.586 113.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.300S 2017-12-15T21:39:04.000+01:00 -18.80999 -18.80796 -18.76659 -18.74963 -14.02954 -10.05487 -10.04178 -9.98693 -9.94037 -9.92806 -9.92438 -9.92179 -9.92048 -1.01874 -1.01156 -0.94072 -0.93460 -0.84553 -0.79453 -0.71356 -0.69380 -0.61947 -0.58960 -0.56709 -0.53051 -0.50989 -0.48284 -0.46600 -0.43482 -0.43260 -0.41700 -0.40412 -0.40051 -0.39115 -0.38114 -0.35926 -0.35100 -0.33700 -0.33124 -0.31880 -0.27885 -0.26994 -0.24687 -0.24083 -0.23730 -0.23258 -0.22404 -0.09440 -0.05144 -0.00853 -0.00142 0.03897 0.04637 0.07919 0.09282 0.10890 0.12399 0.12695 0.12801 0.14577 0.15961 0.16613 0.18889 0.20164 0.22200 0.23076 0.25180 0.26276 0.26553 0.26684 0.27708 0.28862 0.30639 0.32571 0.33917 0.34217 0.35298 0.35706 0.37485 0.37939 0.39445 0.40464 0.41184 0.41255 0.42160 0.42756 0.45269 0.45418 0.47939 0.49151 0.51189 0.51859 0.53284 0.57821 0.58629 0.59834 0.61257 0.62372 0.63982 0.64716 0.68720 0.69368 0.73179 0.75216 0.77287 0.80505 0.80765 0.82474 0.86108 0.86987 0.88958 0.90947 0.91829 0.92924 0.96523 0.97629 1.01607 1.04159 1.04450 1.10446 1.13007 1.15109 1.15614 1.21893 1.31249 1.39578 1.46330 1.59154 1.67760 1.72878 1.78916 22.24800 22.37280 22.48252 22.54660 22.56381 22.65482 22.65750 22.75794 31.44005 41.45799 41.53273 41.54013 41.57414 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 O O O O N C C C C C C C C H H H H H H H -0.327635 -0.443931 -0.251329 -0.239616 -0.597703 0.151012 0.292655 -0.309363 -0.349911 -0.232245 -0.197288 0.139176 0.283097 0.281139 0.257138 0.236287 0.236351 0.385376 0.344807 0.341982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.327635 -0.058555 -0.251329 -0.239616 0.089087 0.151012 0.292655 -0.028224 -0.092773 0.004042 0.039063 0.139176 0.283097 0.00000 1.31747522e-01 -1.88947740e-01 -7.30723283e-01 1.42739966e+02 -8.09262766e+00 1.14248330e+02 1.07506550e+01 6.03251471e+00 5.88489528e+01 -8.5647 -5.1458 -0.0004 0.0004 0.0007 8.5080 38.0854 78.0533 84.3687 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 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 38.0573 78.0446 84.3674 102.5913 137.6979 216.8218 257.1472 312.5169 344.8766 412.1187 425.1970 484.1487 500.6994 514.9457 524.0486 548.0515 581.5847 602.5197 635.1617 677.0659 686.1390 702.2720 754.1520 781.1028 785.9226 888.8519 895.0171 972.5117 997.6358 998.8432 1037.9866 1070.0815 1107.9708 1156.9156 1175.2405 1194.5579 1265.4780 1294.5340 1317.3493 1386.9214 1432.8287 1474.8848 1577.1435 1595.4584 1611.7656 1643.1215 1736.5507 3140.5434 3158.8665 3175.2419 3186.5408 3533.4283 3559.6916 3714.4912 9.7863 4.5851 7.1789 5.7930 6.3029 7.3133 5.4889 5.5553 6.8855 5.4770 3.3713 4.3518 1.1026 2.6000 1.4852 4.6195 1.2489 5.1374 5.6620 6.8130 4.1346 5.0562 4.4301 4.1607 1.5409 1.5884 5.8087 1.3802 5.3878 1.3480 2.1776 2.0911 1.8939 1.5497 1.1682 3.2089 1.5866 2.9095 2.6007 11.3749 2.3032 2.7160 5.7817 1.2300 6.3962 8.5451 9.6120 1.0867 1.0919 1.0961 1.0973 1.0641 1.0448 1.1054 0.0084 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