Gaussian 09 GINC-KIMIK2022 CBGUSER 000227243 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10365.inp" -scrdir="/scratch/" chk=000227243.chk nprocshared=4 mem=7500MB #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 000227243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 3 22 6 7 8 4 6 11 5 12 13 7 16 17 14 15 18 19 9 20 21 10 23 1.4235 0.9724 1.4682 1.4697 1.4627 1.5256 1.5315 1.097 1.5231 1.0978 1.0963 1.5299 1.0974 1.0959 1.099 1.0977 1.0954 1.0984 1.4625 1.0975 1.0971 1.2006 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 7 1 1 1 4 4 6 3 3 3 5 5 12 4 4 4 7 7 16 2 2 2 3 3 14 2 2 2 5 5 18 2 2 2 9 9 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 7 8 8 4 6 11 6 11 11 5 12 13 12 13 13 7 16 17 16 17 17 3 14 15 14 15 15 5 18 19 18 19 19 9 20 21 20 21 21 107.5285 111.2057 110.5022 110.4912 108.5383 109.7326 107.8007 111.1416 109.4958 110.0563 110.5285 109.8369 110.112 109.967 110.4674 105.8261 111.2191 109.4988 109.6556 109.6307 109.7687 106.9718 111.2183 111.336 110.1257 109.7804 108.2295 105.9725 111.1855 111.7032 110.8031 106.3136 109.4102 107.2437 111.1207 111.1293 109.538 109.7841 108.2001 106.9348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 8 9 8 9 9 10 9 10 10 23 10 23 16 17 16 17 -1 -1 -2 -2 180.1986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9606 180.0053 179.9927 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 22 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 6 11 3 14 15 3 14 15 5 18 19 5 18 19 9 20 21 9 20 21 5 12 13 5 12 13 5 12 13 2 14 15 2 14 15 2 14 15 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 179.8578 -58.5123 61.3439 58.9036 -63.8746 178.8817 -178.0061 59.2157 -58.028 -58.9369 -177.5246 62.9691 177.9665 59.3788 -60.1275 176.4977 -60.9353 57.0015 -59.9977 62.5693 -179.4939 173.2162 51.7014 -64.4567 52.4535 -69.0613 174.7806 -69.347 169.1383 52.9801 -175.8312 -52.1622 63.0727 -55.7745 67.8945 -176.8706 65.6988 -170.6322 -55.3973 -52.5451 68.7734 -174.1427 68.8927 -169.7887 -52.7048 -174.6638 -53.3453 63.7387 55.8896 177.6708 -66.8228 -65.3518 56.4295 171.9359 177.4212 -60.7976 54.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3605 LenP2D= 12923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00619 0.00639 0.00914 0.01012 0.01680 0.02397 0.02431 0.03232 0.03391 0.04294 0.04563 0.04799 0.05008 0.05104 0.05680 0.05979 0.06193 0.06459 0.06579 0.07340 0.07500 0.07838 0.07991 0.08077 0.08130 0.08731 0.08913 0.09078 0.09471 0.12241 0.14007 0.14991 0.15833 0.15991 0.16386 0.16964 0.18122 0.21551 0.23726 0.27951 0.28772 0.29246 0.29606 0.33055 0.33706 0.33858 0.33925 0.33960 0.33975 0.34007 0.34057 0.34140 0.34154 0.34267 0.34696 0.35041 0.37033 0.37785 0.38055 0.41979 0.52644 1.07281 RFO step: Lambda=-6.40362120D-08. 1 2 3 0.00081863 0.00000108 0.00000000 0.00000104 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78615 1.87294 2.80354 2.80829 2.80962 2.89636 2.92012 2.10004 2.92231 2.09437 2.08755 2.91267 2.09143 2.09040 2.11917 2.09528 2.08673 2.12154 2.78930 2.12016 2.09329 2.32951 2.03089 1.90429 1.94514 1.94131 1.96998 1.86371 1.93199 1.93379 1.93016 1.91542 1.88911 1.92227 1.88607 1.91399 1.92462 1.94239 1.87305 1.93866 1.91959 1.92124 1.89694 1.90913 1.87708 1.92306 1.96311 1.89423 1.88453 1.91750 1.88083 1.92699 1.88637 1.93474 1.92634 1.91018 1.87860 1.97986 1.95245 1.88196 1.88844 1.89617 1.86057 3.17595 3.13699 3.13470 3.15293 3.03978 -1.14139 0.95457 1.05566 -1.04792 -3.12729 -3.01249 1.16711 -0.91225 -1.03983 3.13484 1.07995 3.04403 0.93552 -1.11937 2.98340 -1.15761 0.88275 -1.09840 1.04377 3.08413 3.05216 0.94876 -1.08773 0.94897 -1.15443 3.09226 -1.13398 3.04581 1.00932 -3.07048 -0.92029 1.12654 -1.00853 1.14165 -3.09470 1.09023 -3.04277 -0.99593 -0.93642 1.16436 -3.05360 1.14363 -3.03878 -0.97356 -3.06295 -0.96217 1.10305 0.97477 3.05926 -1.15951 -1.13937 0.94512 3.00954 3.09904 -1.09965 0.96476 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00011 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00006 0.00000 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00007 -0.00002 0.00001 0.00006 -0.00001 0.00005 -0.00002 -0.00005 0.00000 -0.00002 0.00014 0.00002 0.00011 0.00017 -0.00015 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00004 0.00004 -0.00013 0.00005 0.00003 -0.00004 0.00007 0.00002 -0.00011 0.00003 0.00006 -0.00005 0.00011 -0.00014 -0.00003 0.00005 0.00005 0.00005 -0.00003 -0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00010 0.00001 0.00002 0.00006 -0.00001 -0.00006 -0.00011 -0.00231 -0.00227 -0.00240 -0.00025 -0.00008 -0.00018 0.00001 0.00018 0.00008 0.00025 0.00025 0.00026 0.00003 0.00003 0.00005 -0.00022 -0.00033 -0.00029 0.00006 -0.00005 -0.00001 -0.00011 -0.00016 -0.00021 -0.00005 -0.00010 -0.00015 -0.00004 -0.00009 -0.00014 0.00006 -0.00006 -0.00010 0.00019 0.00007 0.00003 0.00018 0.00007 0.00002 0.00003 0.00005 0.00011 0.00003 0.00005 0.00011 0.00004 0.00005 0.00011 -0.00016 -0.00010 -0.00015 -0.00014 -0.00008 -0.00013 -0.00012 -0.00006 -0.00012 -0.00004 -0.00002 -0.00006 -0.00012 0.00002 -0.00007 0.00007 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00008 -0.00003 -0.00001 -0.00006 0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00008 -0.00018 -0.00013 0.00000 -0.00002 0.00012 -0.00014 -0.00008 0.00011 -0.00016 -0.00002 -0.00001 0.00003 0.00006 0.00010 0.00007 -0.00006 0.00001 0.00002 -0.00004 -0.00001 0.00013 0.00008 -0.00021 0.00002 0.00000 -0.00003 -0.00004 -0.00018 0.00004 0.00016 0.00001 0.00000 0.00013 -0.00007 -0.00014 0.00000 0.00005 0.00003 -0.00008 0.00019 -0.00003 -0.00009 -0.00117 -0.00135 -0.00114 -0.00001 -0.00018 -0.00006 -0.00039 -0.00056 -0.00044 0.00011 0.00005 0.00012 0.00052 0.00046 0.00054 0.00106 0.00110 0.00101 0.00070 0.00074 0.00065 0.00006 0.00012 0.00003 0.00015 0.00022 0.00012 0.00016 0.00022 0.00013 -0.00006 0.00014 0.00012 -0.00015 0.00005 0.00002 -0.00027 -0.00007 -0.00009 -0.00027 -0.00023 -0.00027 -0.00038 -0.00034 -0.00038 -0.00019 -0.00016 -0.00020 0.00015 0.00001 0.00012 0.00017 0.00003 0.00013 0.00019 0.00005 0.00016 -0.00008 -0.00002 -0.00008 -0.00010 0.00000 -0.00001 0.00007 0.00001 -0.00008 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 0.00008 -0.00010 -0.00002 0.00005 -0.00007 0.00007 -0.00006 -0.00007 -0.00002 -0.00003 0.00006 -0.00017 -0.00002 0.00017 -0.00016 0.00010 -0.00012 -0.00009 0.00009 -0.00010 -0.00007 0.00003 0.00007 -0.00006 0.00015 0.00010 -0.00010 0.00009 0.00004 -0.00015 0.00002 0.00019 0.00003 -0.00010 -0.00012 -0.00003 0.00002 0.00002 -0.00013 0.00001 0.00011 0.00001 -0.00002 0.00017 -0.00008 -0.00010 -0.00010 0.00006 0.00005 -0.00002 0.00017 -0.00009 -0.00020 -0.00349 -0.00362 -0.00354 -0.00026 -0.00026 -0.00024 -0.00038 -0.00038 -0.00036 0.00036 0.00029 0.00039 0.00055 0.00049 0.00058 0.00084 0.00077 0.00072 0.00076 0.00069 0.00064 -0.00006 -0.00004 -0.00019 0.00011 0.00012 -0.00002 0.00012 0.00014 -0.00001 0.00000 0.00009 0.00002 0.00004 0.00012 0.00005 -0.00008 0.00000 -0.00007 -0.00024 -0.00019 -0.00017 -0.00034 -0.00029 -0.00027 -0.00016 -0.00011 -0.00009 0.00000 -0.00008 -0.00003 0.00003 -0.00005 0.00000 0.00007 -0.00001 0.00004 2.78607 1.87292 2.80346 2.80819 2.80962 2.89634 2.92019 2.10004 2.92223 2.09432 2.08751 2.91264 2.09141 2.09039 2.11925 2.09518 2.08671 2.12160 2.78923 2.12022 2.09323 2.32944 2.03087 1.90427 1.94520 1.94114 1.96995 1.86388 1.93182 1.93389 1.93004 1.91533 1.88920 1.92216 1.88600 1.91402 1.92469 1.94233 1.87320 1.93876 1.91949 1.92132 1.89698 1.90897 1.87711 1.92325 1.96314 1.89413 1.88441 1.91747 1.88085 1.92701 1.88624 1.93475 1.92645 1.91019 1.87858 1.98003 1.95237 1.88186 1.88834 1.89624 1.86061 3.17593 3.13716 3.13461 3.15273 3.03629 -1.14501 0.95103 1.05540 -1.04819 -3.12753 -3.01287 1.16673 -0.91261 -1.03948 3.13513 1.08033 3.04459 0.93601 -1.11879 2.98424 -1.15684 0.88347 -1.09764 1.04446 3.08477 3.05210 0.94872 -1.08792 0.94908 -1.15431 3.09224 -1.13386 3.04595 1.00931 -3.07047 -0.92020 1.12657 -1.00850 1.14177 -3.09464 1.09015 -3.04277 -0.99600 -0.93666 1.16417 -3.05377 1.14328 -3.03907 -0.97383 -3.06311 -0.96228 1.10297 0.97477 3.05918 -1.15954 -1.13934 0.94507 3.00954 3.09910 -1.09967 0.96480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.003651 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335030e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 3 22 6 7 8 4 6 11 5 12 13 7 16 17 14 15 18 19 9 20 21 10 23 1.4744 0.9911 1.4836 1.4861 1.4868 1.5327 1.5453 1.1113 1.5464 1.1083 1.1047 1.5413 1.1067 1.1062 1.1214 1.1088 1.1042 1.1227 1.476 1.1219 1.1077 1.2327 1.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 6 6 7 1 1 1 4 4 6 3 3 3 5 5 12 4 4 4 7 7 16 2 2 2 3 3 14 2 2 2 5 5 18 2 2 2 9 9 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 7 8 8 4 6 11 6 11 11 5 12 13 12 13 13 7 16 17 16 17 17 3 14 15 14 15 15 5 18 19 18 19 19 9 20 21 20 21 21 109.1079 111.4485 111.2287 112.8713 106.7828 110.6949 110.798 110.5898 109.7457 108.2379 110.1378 108.064 109.6638 110.2725 111.291 107.3179 111.0769 109.9843 110.0787 108.6865 109.3849 107.5489 110.1832 112.478 108.5315 107.9757 109.8648 107.7635 110.4086 108.0813 110.8524 110.3709 109.4451 107.6359 113.4378 111.8674 107.8285 108.1995 108.6426 106.6025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 8 9 8 9 10 9 10 23 10 16 17 16 -1 -1 -2 181.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7364 179.6051 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 22 22 22 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 4 6 11 3 14 15 3 14 15 5 18 19 5 18 19 9 20 21 9 20 21 5 12 13 5 12 13 5 12 13 2 14 15 2 14 15 2 14 15 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 174.1663 -65.397 54.6926 60.4849 -60.0416 -179.1803 -172.6029 66.8707 -52.2681 -59.578 179.6129 61.8764 174.4102 53.6011 -64.1354 170.9365 -66.3259 50.5777 -62.9339 59.8038 176.7074 174.8759 54.36 -62.3223 54.3719 -66.1441 177.1736 -64.9721 174.5119 57.8296 -175.9253 -52.7288 64.5463 -57.7846 65.4119 -177.313 62.4656 -174.3379 -57.0628 -53.6529 66.7128 -174.9586 65.525 -174.1093 -55.7807 -175.4942 -55.1284 63.2002 55.8501 175.2828 -66.4348 -65.2811 54.1516 172.434 177.5618 -63.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714251 0.000000 1.423487 2.475582 0.000000 2.394702 2.921526 1.525577 0.000000 3.740395 2.474976 2.505347 1.523073 0.000000 2.417400 1.468177 1.531475 2.521537 2.900753 0.000000 4.173324 1.469678 2.901408 2.519304 1.529857 2.424147 0.000000 4.825306 1.462739 3.774920 4.290280 3.773988 2.408212 2.409285 0.000000 6.088556 2.412538 4.886296 5.162826 4.248976 3.710456 2.854703 1.462534 0.000000 7.183873 3.471387 5.915908 6.054244 4.940629 4.849422 3.645524 2.663136 1.200606 0.000000 2.045610 2.779073 1.097012 2.155897 2.819194 2.168218 3.350758 4.107360 5.059230 5.998495 0.000000 2.585766 3.384458 2.160867 1.097845 2.160320 2.838549 2.837150 4.558823 5.512843 6.442431 3.059451 0.000000 2.688829 3.899933 2.163233 1.096337 2.165521 3.472121 3.472480 5.316939 6.124276 6.951686 2.448293 1.750345 0.000000 2.616907 2.130103 2.166162 2.829632 3.337455 1.098961 2.729140 2.674953 4.052168 5.218255 3.070946 2.706975 3.835396 0.000000 2.676828 2.114154 2.145283 3.457683 3.892116 1.097732 3.378773 2.646718 3.989000 5.140735 2.448690 3.823756 4.284236 1.754040 0.000000 4.124335 2.769129 2.814002 2.154036 1.097411 3.341990 2.161674 4.097207 4.389115 4.952710 2.686013 3.059867 2.453936 4.037939 4.153807 0.000000 4.533906 3.417295 3.453768 2.154895 1.095883 3.880499 2.162295 4.565926 4.872222 5.417048 3.822680 2.444728 2.521485 4.131016 4.919116 1.762774 0.000000 5.217870 2.133230 3.887685 3.436653 2.117063 3.388377 1.095446 2.681335 2.517317 2.975429 4.157678 3.805585 4.261325 3.741658 4.226829 2.416488 2.446859 0.000000 4.356617 2.124398 3.321643 2.813339 2.159585 2.714128 1.098391 2.675036 3.240457 4.056937 4.031288 2.689872 3.823054 2.557723 3.717299 3.063619 2.456620 1.766302 0.000000 4.982417 2.121701 4.114814 4.506704 4.122806 2.683380 2.697262 1.097539 2.104812 3.204938 4.684688 4.508282 5.592363 2.479930 3.021442 4.684249 4.777600 3.074197 2.494753 0.000000 4.940407 2.101539 4.046060 4.885281 4.572075 2.627740 3.362380 1.097057 2.084423 3.180521 4.248448 5.213511 5.865846 2.983331 2.388017 4.777455 5.469145 3.685388 3.680687 1.763397 0.000000 0.972391 3.931729 1.950804 3.237339 4.441520 2.555327 4.683335 4.879827 6.199207 7.324235 2.287223 3.490276 3.566447 2.828935 2.391921 4.721253 5.330583 5.700321 4.917922 5.086358 4.775838 0.000000 8.179967 4.470735 6.875488 6.923161 5.696906 5.880084 4.500928 3.728040 2.265511 1.064905 6.899548 7.332753 7.767139 6.263338 6.177878 5.621979 6.059913 3.673413 4.914497 4.226733 4.200991 8.339652 0.000000 2.9661072 0.7510952 0.6284922 -9.90972 -9.90776 -9.89620 -9.88702 -9.88306 -0.94565 -0.86250 -0.73244 -0.69675 -0.67776 -0.63849 -0.57414 -0.56235 -0.50069 -0.48299 -0.46339 -0.44580 -0.43564 -0.42069 -0.40014 -0.38758 -0.37136 -0.36129 -0.34827 -0.33032 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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 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 -18.75480 -13.99490 -9.94342 -9.94241 -9.91778 -9.90972 -9.90776 -9.89620 -9.88702 -9.88306 -0.94565 -0.86250 -0.73244 -0.69675 -0.67776 -0.63849 -0.57414 -0.56235 -0.50069 -0.48299 -0.46339 -0.44580 -0.43564 -0.42069 -0.40014 -0.38758 -0.37136 -0.36129 -0.34827 -0.33032 -0.30145 -0.29036 -0.28379 -0.26498 -0.24649 -0.24048 -0.21698 -0.17293 0.00595 0.02062 0.04492 0.08741 0.09286 0.10749 0.11802 0.12132 0.12988 0.13681 0.14150 0.15208 0.16875 0.17571 0.17613 0.17836 0.19466 0.20285 0.21033 0.21274 0.21908 0.22252 0.23742 0.25373 0.26092 0.27004 0.27994 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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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85949 0.94296 0.91043 1.14077 1.02826 1.29680 0.39918 0.22993 0.48290 1.15939 0.83083 0.83412 0.75215 0.89276 0.90825 1.22146 0.04625 0.03572 0.37000 1.17438 0.81407 0.74397 0.52722 0.77077 0.86730 0.93398 0.01821 0.06572 0.17272 1.17424 0.81420 0.72636 0.59886 0.89792 0.86876 0.92237 0.13658 0.09903 0.20417 1.17424 0.81423 0.72359 0.61216 0.85892 0.90129 0.92378 0.05272 0.16346 0.19799 1.17429 0.81412 0.73450 0.61876 0.83256 0.89263 0.93365 0.06567 0.15655 0.21392 1.17427 0.81419 0.73095 0.61847 0.93706 0.81633 0.90507 0.14922 0.05486 0.17112 1.17423 0.81417 0.73786 0.62932 0.82467 0.91879 0.94689 0.04461 0.15158 0.20437 1.17454 0.81381 0.76113 0.24347 0.91828 0.83491 0.80441 -0.01513 0.11683 0.13317 1.17449 0.81403 0.73611 0.55155 0.93070 0.83926 0.81800 0.17414 0.22501 0.24214 0.52333 0.26564 0.51475 0.27151 0.51798 0.24876 0.51651 0.27923 0.52149 0.27824 0.51620 0.26591 0.51779 0.27818 0.51829 0.23898 0.51985 0.29980 0.51504 0.27146 0.51382 0.24450 0.50071 0.16585 0.50427 0.21926 -0.8086 -0.7051 -0.1028 1.0777 -67.5650 -53.2313 -61.8772 -2.9476 2.8551 -0.9250 -6.6738 7.6599 -0.9860 -2.9476 2.8551 -0.9250 -68.0730 -15.4109 1.4731 8.0100 11.7167 18.8730 2.0076 -0.8296 5.2131 -8.2394 -1758.4537 -452.5127 -130.8663 -81.2891 -23.9159 -28.8996 -12.3150 1.9588 0.5651 -327.7971 -324.1451 -103.3189 -2.2090 6.8059 0.3087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784113 0.000000 1.474366 2.484099 0.000000 2.414095 2.933824 1.532686 0.000000 3.793029 2.486278 2.524391 1.546422 0.000000 2.484318 1.483570 1.545261 2.530370 2.925403 0.000000 4.252807 1.486083 2.931615 2.545863 1.541319 2.453934 0.000000 4.934213 1.486785 3.813051 4.353433 3.830113 2.451300 2.477188 0.000000 6.212496 2.476891 4.944789 5.281931 4.373168 3.776627 3.008592 1.476035 0.000000 7.352748 3.586820 6.024960 6.245370 5.145588 4.960312 3.872233 2.708347 1.232722 0.000000 2.138285 2.734555 1.111292 2.176000 2.805932 2.167410 3.333597 4.063071 5.005727 5.984627 0.000000 2.582425 3.363847 2.151949 1.108294 2.192581 2.797349 2.843272 4.604413 5.637439 6.648813 3.077149 0.000000 2.672083 3.925761 2.170008 1.104684 2.202802 3.488914 3.512620 5.384792 6.246183 7.148809 2.493042 1.782563 0.000000 2.660404 2.175021 2.171403 2.798107 3.339024 1.121418 2.754276 2.805714 4.211009 5.419027 3.083222 2.602178 3.804973 0.000000 2.778839 2.115650 2.186690 3.491677 3.928622 1.108776 3.404069 2.622986 3.965687 5.149800 2.481258 3.805431 4.330322 1.801571 0.000000 4.173393 2.765104 2.825426 2.187723 1.106739 3.361540 2.166473 4.107422 4.441825 5.079510 2.653526 3.105456 2.515219 4.046223 4.183557 0.000000 4.591395 3.438268 3.485699 2.188525 1.106192 3.913897 2.175119 4.641761 5.033676 5.672311 3.827719 2.506478 2.567274 4.133738 4.964272 1.785165 0.000000 5.304305 2.108657 3.922891 3.505794 2.186309 3.395662 1.104248 2.657801 2.595416 3.157630 4.135350 3.861426 4.357951 3.754249 4.211505 2.469676 2.537138 0.000000 4.440773 2.157915 3.364679 2.843975 2.188189 2.745503 1.122673 2.791508 3.463929 4.355342 4.041400 2.687568 3.862803 2.568890 3.743873 3.093796 2.481860 1.797481 0.000000 5.190775 2.170683 4.241605 4.641763 4.221517 2.793355 2.772433 1.121940 2.114679 3.229741 4.734299 4.624710 5.733920 2.683993 3.065244 4.738826 4.887664 3.030169 2.617002 0.000000 4.957057 2.108569 4.006889 4.881485 4.593860 2.599355 3.412743 1.107721 2.109751 3.231732 4.142575 5.180666 5.864261 3.047559 2.280585 4.766217 5.514742 3.681346 3.762667 1.787738 0.000000 0.991115 4.077249 2.027992 3.284548 4.532330 2.708863 4.830346 5.064786 6.374355 7.528514 2.375433 3.524018 3.552130 2.991018 2.588546 4.789927 5.424548 5.840348 5.081706 5.381704 4.867038 0.000000 8.365175 4.603220 7.004206 7.149544 5.943006 6.006365 4.757514 3.782996 2.307391 1.074699 6.899540 7.582073 8.003456 6.479463 6.195559 5.788527 6.369506 3.905170 5.246461 4.257871 4.259905 8.549471 0.000000 2.8786211 0.7159993 0.6046087 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.44D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.722912649362 -441.783493736780 -0.060581087418 -441.920365800062 -0.136872063283 -441.924384448922 -0.004018648860 -441.926610997997 -0.002226549075 -441.927407231437 -0.000796233440 -441.927465652018 -0.000058420581 -441.927467212691 -0.000001560673 -441.927363299822 0.000103912869 -441.927363496973 -0.000000197150 -441.927363485125 0.000000011847 -441.927363535019 -0.000000049894 -441.927363535431 -0.000000000411 -441.927363535981 -0.000000000551 -441.927363535996 -0.000000000015 -441.927363535995 0.000000000002 -441.927363536 16 4.403147325525e+02 -2.100627995289e+03 6.828688393558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18117510e-01 -2.77405200e-01 -4.04531976e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026056681 -0.001345392 -0.016062146 0.001512773 0.002585217 0.007950977 -0.010694177 0.012992132 0.000388152 0.006688461 0.000469436 0.000318193 0.000771696 -0.000071699 0.001205151 -0.001427224 0.002109380 0.008689401 0.005916780 0.013736060 0.008805248 -0.007225186 -0.001544331 0.010248413 0.043267182 -0.029177928 -0.015593417 -0.049739630 0.027358726 0.013913840 -0.008736338 0.003203312 0.009665800 0.000486186 -0.004016801 -0.006792854 0.005380918 0.001134587 0.003668373 0.005361936 0.000644927 -0.014349147 -0.004255286 -0.006669070 0.004967587 -0.002949120 0.000204157 0.005919771 -0.000981029 0.005875278 -0.003339242 -0.008682598 -0.004500445 0.001639698 0.001168964 -0.000745887 -0.015051437 -0.001619113 -0.001990625 -0.015161063 0.001501645 -0.006478008 0.002730769 0.003949181 -0.017001180 0.004409323 -0.005752703 0.003228152 0.001828607 0.049739630 0.012009474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.937290726772 -441.937326729146 -0.000036002373 -441.937326583593 0.000000145553 -441.937327059232 -0.000000475639 -441.937327139321 -0.000000080089 -441.937327176154 -0.000000036833 -441.937327177289 -0.000000001136 -441.937327177312 -0.000000000023 -441.937327177324 -0.000000000011 -441.937327177 9 4.396272495560e+02 -2.083018075559e+03 6.745303596832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.757335 -13.997561 -9.950870 -9.947037 -9.921972 -9.916317 -9.915705 -9.904329 -9.893004 -9.888812 -0.924334 -0.850440 -0.727436 -0.690899 -0.675159 -0.633964 -0.568304 -0.557501 -0.497043 -0.481105 -0.457528 -0.439280 -0.430279 -0.413572 -0.396896 -0.384690 -0.366539 -0.356243 -0.346652 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85943 0.94576 0.92597 1.11672 1.03810 1.27669 0.40889 0.26068 0.48174 1.15943 0.83083 0.83357 0.75996 0.87991 0.90234 1.21854 0.05803 0.04753 0.38510 1.17446 0.81406 0.74249 0.54795 0.75327 0.85303 0.92811 0.00821 0.06701 0.18505 1.17428 0.81422 0.72612 0.60966 0.88941 0.86124 0.91741 0.14178 0.09475 0.19833 1.17428 0.81425 0.72304 0.62567 0.85014 0.89465 0.91747 0.04995 0.16417 0.19127 1.17435 0.81415 0.73323 0.62783 0.82410 0.88238 0.92331 0.06282 0.14957 0.21925 1.17434 0.81420 0.73070 0.63418 0.93037 0.80424 0.89431 0.14357 0.06098 0.17290 1.17429 0.81421 0.73511 0.64607 0.81377 0.90797 0.93701 0.04313 0.14969 0.19658 1.17458 0.81390 0.76280 0.27156 0.90969 0.81781 0.79720 -0.02562 0.13860 0.13796 1.17452 0.81409 0.73961 0.56252 0.92321 0.81617 0.81556 0.17577 0.23048 0.24707 0.51577 0.27897 0.51042 0.28175 0.51374 0.25359 0.50757 0.29714 0.51651 0.28653 0.51202 0.27412 0.51323 0.28654 0.51512 0.24887 0.51024 0.31596 0.50509 0.28527 0.50912 0.25671 0.49080 0.17737 0.49914 0.22496 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 O N C C C C C C C C H H H H H H H H H H H H H -0.446355 -0.075240 -0.073650 -0.427190 -0.404906 -0.410999 -0.359797 -0.417822 0.201520 -0.499013 0.205262 0.207831 0.232667 0.195288 0.196962 0.213865 0.200231 0.236007 0.173797 0.209641 0.234169 0.331827 0.275906 0.00000 -3.22264698e-01 -2.78585703e-01 -1.37196027e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8191 -0.7081 -0.0035 1.0828 -67.1013 -54.0216 -61.6129 -2.7388 2.7661 -1.2484 -6.1894 6.8903 -0.7010 -2.7388 2.7661 -1.2484 -69.8172 -15.9181 0.6676 9.9573 10.3240 21.1349 2.3341 -1.1761 5.6895 -9.5812 -1803.6331 -458.5848 -141.2129 -91.0660 -31.1832 -36.0816 -10.8506 9.4492 4.4039 -347.6815 -335.1279 -105.8520 -2.3527 13.1819 -4.1177 0 -441.9373272 8.645E-9 2.574E-5 -4.6016321,5.1227972,-0.5211652,-2.0362534,2.0565327,-0.9281276 C01 [X(C8H13N1O1)] -0.3222647 -0.2785857 -0.001372 @ -0.000044994 -0.000019436 -0.000017941 0.000036105 0.000008307 0.000013252 0.000058002 -0.000022279 0.000008728 0.000013050 0.000037348 -0.000016771 0.000022347 -0.000024628 -0.000006169 -0.000036834 -0.000023159 0.000007928 0.000011140 0.000040615 0.000019436 -0.000062348 -0.000014267 0.000035038 -0.000074173 0.000031614 0.000004780 0.000094657 -0.000022112 -0.000022139 -0.000000005 0.000003066 -0.000006838 -0.000017328 -0.000027546 0.000020094 -0.000021139 -0.000010824 -0.000006309 0.000002842 -0.000005783 -0.000012792 -0.000008257 0.000036617 0.000002996 0.000016842 -0.000005372 -0.000019996 -0.000006054 -0.000007004 -0.000012959 0.000005473 -0.000016692 -0.000007103 -0.000000838 -0.000008417 -0.000013604 0.000000217 0.000001400 -0.000011179 0.000000873 0.000034417 0.000011662 0.000003263 0.000003048 0.000039500 0.000007157 0.000011090 -0.000009614 126.0917 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227243 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10959.inp" -scrdir="/scratch/" chk=000227243-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 000227243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000109 0.000033 0.019970 0.004825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.446677e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.9231513365 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784113 0.000000 1.474365 2.484099 0.000000 2.414095 2.933824 1.532687 0.000000 3.793028 2.486278 2.524392 1.546422 0.000000 2.484317 1.483570 1.545261 2.530370 2.925403 0.000000 4.252807 1.486084 2.931616 2.545863 1.541319 2.453934 0.000000 4.934213 1.486785 3.813052 4.353433 3.830113 2.451300 2.477188 0.000000 6.212495 2.476891 4.944789 5.281931 4.373168 3.776627 3.008592 1.476035 0.000000 7.352747 3.586819 6.024960 6.245369 5.145588 4.960311 3.872233 2.708347 1.232721 0.000000 2.138286 2.734556 1.111292 2.176000 2.805932 2.167410 3.333597 4.063072 5.005727 5.984627 0.000000 2.582425 3.363847 2.151950 1.108294 2.192581 2.797349 2.843271 4.604413 5.637439 6.648812 3.077149 0.000000 2.672083 3.925760 2.170008 1.104683 2.202801 3.488914 3.512620 5.384792 6.246183 7.148809 2.493041 1.782563 0.000000 2.660404 2.175021 2.171403 2.798107 3.339024 1.121417 2.754276 2.805714 4.211009 5.419026 3.083222 2.602179 3.804973 0.000000 2.778838 2.115650 2.186690 3.491677 3.928622 1.108776 3.404069 2.622986 3.965687 5.149799 2.481258 3.805431 4.330321 1.801571 0.000000 4.173394 2.765104 2.825427 2.187724 1.106739 3.361541 2.166473 4.107422 4.441825 5.079510 2.653526 3.105456 2.515219 4.046223 4.183557 0.000000 4.591394 3.438268 3.485699 2.188525 1.106192 3.913897 2.175119 4.641761 5.033676 5.672311 3.827719 2.506478 2.567274 4.133738 4.964271 1.785165 0.000000 5.304304 2.108656 3.922892 3.505794 2.186309 3.395661 1.104248 2.657801 2.595416 3.157630 4.135350 3.861425 4.357951 3.754248 4.211504 2.469676 2.537138 0.000000 4.440772 2.157915 3.364679 2.843975 2.188189 2.745502 1.122672 2.791508 3.463929 4.355342 4.041400 2.687568 3.862803 2.568890 3.743873 3.093796 2.481860 1.797481 0.000000 5.190775 2.170684 4.241605 4.641763 4.221517 2.793355 2.772434 1.121940 2.114680 3.229741 4.734300 4.624710 5.733920 2.683993 3.065243 4.738826 4.887664 3.030168 2.617002 0.000000 4.957056 2.108569 4.006889 4.881485 4.593860 2.599355 3.412743 1.107721 2.109751 3.231731 4.142575 5.180666 5.864260 3.047559 2.280585 4.766217 5.514742 3.681346 3.762667 1.787738 0.000000 0.991115 4.077249 2.027991 3.284548 4.532330 2.708863 4.830346 5.064786 6.374354 7.528514 2.375433 3.524018 3.552130 2.991017 2.588545 4.789927 5.424548 5.840348 5.081705 5.381704 4.867038 0.000000 8.365174 4.603220 7.004206 7.149543 5.943006 6.006365 4.757514 3.782996 2.307391 1.074699 6.899540 7.582073 8.003456 6.479462 6.195559 5.788527 6.369506 3.905170 5.246461 4.257871 4.259905 8.549471 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:10,9,5,4,8,7,6,3,2,1/CRV:1.2,2.2/rA:23ONCCCCCCC2C2HHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s2s5;s2;s8;s9;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s1;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8786210 0.7159994 0.6046088 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.44D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.749217885871 -441.801001278501 -0.051783392631 -441.927724954129 -0.126723675628 -441.931129551759 -0.003404597630 -441.935427012496 -0.004297460737 -441.937208301457 -0.001781288961 -441.937284304223 -0.000076002766 -441.937286012076 -0.000001707854 -441.937310921127 -0.000024909051 -441.937311024202 -0.000000103075 -441.937311034979 -0.000000010777 -441.937311062878 -0.000000027899 -441.937311063809 -0.000000000931 -441.937311063951 -0.000000000142 -441.937311063973 -0.000000000022 -441.937311063970 0.000000000003 -441.937311064 16 4.396273265532e+02 -2.083018180753e+03 6.745303917989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33087908. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.29D+02 5.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 6.46D+01 2.66D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 6.69D-01 1.54D-01. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.20D-04 1.54D-03. 34 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 1.45D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 5.30D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 4.64D-15 1.39D-09 XBig12= 1.84D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.058 8.188 87.240 -5.647 -1.617 69.102 182.900 25.980 137.929 -18.788 -5.768 119.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.600S Mon Jan 8 03:06:20 2018 -18.75733 -13.99756 -9.95087 -9.94704 -9.92197 -9.91632 -9.91571 -9.90433 -9.89300 -9.88881 -0.92433 -0.85044 -0.72743 -0.69090 -0.67516 -0.63396 -0.56830 -0.55750 -0.49704 -0.48110 -0.45752 -0.43928 -0.43028 -0.41357 -0.39690 -0.38469 -0.36654 -0.35624 -0.34665 -0.32481 -0.29855 -0.28937 -0.28607 -0.26807 -0.24414 -0.23741 -0.21815 -0.17212 -0.00485 0.01125 0.03959 0.08317 0.08809 0.09986 0.11340 0.12029 0.12381 0.13113 0.13353 0.13866 0.16358 0.16510 0.16663 0.17049 0.18542 0.19523 0.20398 0.20618 0.21091 0.21739 0.22988 0.24846 0.25653 0.26576 0.27493 0.29849 0.30880 0.31717 0.32590 0.33844 0.35060 0.36384 0.36890 0.37602 0.41396 0.42830 0.43066 0.44552 0.46071 0.47035 0.48021 0.50964 0.52817 0.54796 0.57487 0.60880 0.63841 0.71629 0.79552 0.79948 0.82301 0.83813 0.84241 0.85821 0.90199 0.92492 0.94312 0.95598 0.98211 1.00176 1.01117 1.03352 1.04919 1.09722 1.12135 1.13692 1.16244 1.16658 1.20303 1.21700 1.27110 1.33312 1.38416 1.44883 1.55475 1.73120 22.38266 22.49397 22.57385 22.59583 22.62991 22.65874 22.67481 22.75783 31.53746 41.52599 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 O N C C C C C C C C H H H H H H H H H H H H H -0.446351 -0.075206 -0.073644 -0.427250 -0.404808 -0.410988 -0.359861 -0.417808 0.201501 -0.499000 0.205257 0.207840 0.232673 0.195276 0.196958 0.213839 0.200219 0.236010 0.173804 0.209641 0.234170 0.331824 0.275905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.114527 -0.075206 0.131613 0.013263 0.009249 -0.018754 0.049954 0.026002 0.201501 -0.223095 0.00000 3.18447950e-01 -2.82869509e-01 6.44712449e-03 1.19057983e+02 8.18786845e+00 8.72400352e+01 -5.64652931e+00 -1.61743193e+00 6.91017144e+01 -24.4586 -8.6991 -3.6466 -0.0008 -0.0002 0.0005 55.2936 94.6863 155.2061 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 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 55.2177 94.6472 155.1924 170.1821 239.5503 264.3994 307.1206 323.3178 342.9188 356.4847 379.4720 419.7693 465.9352 503.7045 603.8819 628.6536 662.2325 764.9284 836.0407 867.4048 904.8029 935.9377 955.6864 964.6670 982.6825 1010.6630 1043.2951 1094.9502 1100.4411 1124.4395 1148.0028 1155.3507 1190.2156 1237.9070 1254.9587 1269.2208 1277.1042 1301.1813 1318.0743 1337.7592 1343.1350 1360.6877 1381.7914 1402.7652 1453.1253 1458.8721 1466.1215 1468.6255 1480.1535 2144.2040 2827.0387 2833.2793 2854.4527 2964.0137 2991.4952 2994.9777 3000.6412 3003.4266 3047.9532 3053.7416 3066.8872 3426.3284 3554.2793 4.0045 3.6855 2.6612 2.8815 3.1489 2.2253 1.1100 3.0220 2.4953 5.2865 2.9773 3.5790 2.3739 2.6435 3.5144 1.2307 1.2406 2.6424 2.6469 1.4186 2.2455 3.2733 2.3468 1.5367 2.0336 3.9204 1.9705 2.2478 1.7385 1.6997 2.6243 1.5670 1.2636 1.2787 1.3891 1.3076 1.2325 1.2574 1.3052 1.3743 1.4239 1.4030 1.6031 1.5430 1.0831 1.0892 1.0831 1.0906 1.0959 6.0220 1.0712 1.0702 1.0679 1.0833 1.0616 1.0630 1.0896 1.0854 1.0879 1.1001 1.1026 1.1595 1.0661 0.0072 0.0195 0.0378 0.0492 0.1065 0.0917 0.0617 0.1861 0.1729 0.3958 0.2526 0.3716 0.3036 0.3952 0.7551 0.2866 0.3206 0.9109 1.0900 0.6288 1.0831 1.6894 1.2629 0.8425 1.1570 2.3594 1.2637 1.5878 1.2404 1.2662 2.0377 1.2324 1.0546 1.1545 1.2890 1.2411 1.1844 1.2543 1.3360 1.4490 1.5134 1.5305 1.8034 1.7889 1.3475 1.3658 1.3717 1.3859 1.4146 16.3127 5.0442 5.0616 5.1267 5.6075 5.5972 5.6176 5.7802 5.7687 5.9549 6.0443 6.1102 8.0201 7.9347 0.3019 0.7821 1.7511 6.3975 2.7156 4.3482 149.6133 6.8673 9.5253 1.8391 6.8800 2.3874 6.7058 3.3054 2.7320 76.7067 67.1302 7.0862 7.1611 3.5639 12.6530 7.9159 38.4482 11.0724 9.2713 35.9947 15.0599 32.6349 35.0138 9.5559 41.8452 7.9891 5.8165 23.9273 6.6622 5.8435 6.4655 8.9864 18.0886 1.9810 0.8059 9.5926 13.2502 2.1405 3.3601 12.2521 7.1589 6.0681 10.9311 1.1536 35.7484 94.4640 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