Gaussian 09 GINC-KIMIK2030 CBGUSER 000251601 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26210.inp" -scrdir="/scratch/" chk=000251601.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 000251601 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 7 6 16 5 8 9 7 7 12 10 17 11 18 13 19 13 20 14 21 22 15 23 16 24 25 1.2045 1.2061 1.3632 1.3523 1.4853 1.403 1.4031 1.5518 1.5029 1.4025 1.3964 1.0931 1.3975 1.0922 1.3999 1.0891 1.3986 1.089 1.4015 1.0915 1.0898 1.3945 1.0907 1.4105 1.0886 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 1 1 4 3 3 7 2 2 5 4 4 10 4 4 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 15 14 14 16 3 3 15 3 4 4 4 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 14 14 14 15 15 15 16 16 16 16 8 9 9 4 7 7 7 12 12 5 6 6 10 17 17 11 18 18 13 19 19 13 20 20 14 21 21 11 22 22 15 23 23 16 24 24 15 25 25 117.8093 121.0523 118.664 120.2794 125.4946 119.7125 114.7927 116.0276 123.1977 120.7743 121.8161 122.8084 115.3746 119.6751 120.2048 120.1165 119.7367 119.6602 120.6031 120.092 119.881 120.0269 120.0038 119.8892 120.1065 118.2048 120.2858 121.5091 120.2094 119.8676 119.923 119.3532 120.0764 120.5703 118.847 120.9611 120.1919 122.5861 116.1523 121.2614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 16 16 6 6 8 8 9 9 5 5 9 9 5 5 8 8 1 1 4 4 3 3 12 12 3 3 7 7 4 4 17 17 4 4 18 18 8 8 19 19 9 9 20 20 6 6 21 21 12 12 23 23 14 14 24 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 16 16 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 12 15 25 1 7 1 7 10 17 10 17 11 18 11 18 2 6 2 6 2 5 2 5 14 21 14 21 13 19 13 19 13 20 13 20 11 22 11 22 10 22 10 22 15 23 15 23 16 24 16 24 3 25 3 25 -179.8706 -0.0965 -0.2838 179.8548 -140.9983 38.8325 38.2509 -141.9183 179.3077 -0.0009 0.0706 -179.238 -179.8057 0.2355 -0.5506 179.4906 101.8411 -77.8223 -78.0003 102.3363 158.4094 -21.9308 -21.3705 158.2892 0.4045 -179.3845 -179.8318 0.3792 0.3955 -179.6339 179.7047 -0.3247 0.5641 -179.6688 -179.4775 0.2896 -0.3825 179.7186 179.6469 -0.252 -0.1006 179.7983 -179.8671 0.0317 -0.3329 179.7457 179.4534 -0.4681 -0.0168 179.9568 179.9043 -0.1222 0.3416 -179.804 -179.6322 0.2222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5970 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00493 0.00942 0.01711 0.01931 0.01998 0.02048 0.02055 0.02074 0.02081 0.02083 0.02098 0.02100 0.02108 0.02110 0.02118 0.02120 0.02146 0.02212 0.02537 0.03545 0.03849 0.15493 0.15861 0.15995 0.16000 0.16001 0.16002 0.16003 0.16023 0.16040 0.19380 0.21978 0.22006 0.22103 0.22462 0.23181 0.23737 0.24741 0.25064 0.25439 0.25582 0.26486 0.27842 0.32808 0.34003 0.34423 0.34567 0.34658 0.34730 0.34797 0.34851 0.34930 0.34972 0.35051 0.41079 0.41695 0.41814 0.43827 0.44625 0.45379 0.45679 0.45877 0.45991 0.47976 0.51302 0.53469 0.75426 1.02269 RFO step: Lambda=-5.76825352D-08. 1 2 0.00079158 0.00000034 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.39228 2.38847 2.59080 2.57042 2.80787 2.68540 2.68763 2.91822 2.83205 2.67811 2.66555 2.06946 2.65955 2.06973 2.67357 2.06964 2.67866 2.06989 2.66590 2.06764 2.07093 2.67384 2.06885 2.67803 2.06846 2.07028 2.04934 2.12295 2.07070 2.08943 2.16195 2.02289 2.09610 2.02340 2.15494 2.10447 2.10013 2.13873 2.04095 2.09435 2.09580 2.09292 2.09657 2.06605 2.12056 2.09501 2.09448 2.09368 2.09379 2.09588 2.09351 2.06571 2.07907 2.13841 2.09722 2.09277 2.09320 2.07300 2.10553 2.10465 2.07530 2.11410 2.09378 2.14794 2.02584 2.10939 -3.11570 -0.00331 -0.01080 3.13574 -3.07606 -0.00953 0.08087 -3.13578 -3.12447 0.03350 0.00162 -3.12360 3.12373 -0.01451 -0.00282 -3.14106 1.83499 -1.22061 -1.23733 1.99026 2.90002 -0.32962 -0.21328 2.84026 0.01369 -3.12931 3.12478 -0.01822 0.00023 -3.13661 3.12548 -0.01137 0.00215 -3.13943 3.14029 -0.00129 -0.00091 3.14106 3.13594 -0.00528 -0.00029 3.14093 3.14129 -0.00068 -0.00997 3.13017 3.13309 -0.00996 -0.00293 3.13952 3.14012 -0.00062 0.01401 -3.13277 -3.12843 0.00798 0.00005 -0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00008 0.00001 -0.00011 0.00027 0.00019 0.00024 0.00017 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00006 0.00001 0.00002 0.00009 0.00007 0.00000 -0.00006 -0.00013 -0.00012 -0.00007 0.00002 0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00005 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00007 -0.00006 0.00008 0.00009 -0.00004 0.00008 -0.00001 -0.00005 0.00002 0.00006 -0.00003 0.00016 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00001 -0.00027 0.00030 -0.00004 -0.00004 0.00008 0.00022 -0.00012 -0.00008 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00005 -0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00020 -0.00012 0.00042 -0.00084 -0.00057 -0.00033 -0.00058 -0.00033 -0.00006 -0.00008 -0.00005 -0.00007 0.00005 0.00006 0.00004 0.00005 0.00073 0.00038 0.00050 0.00015 -0.00110 -0.00072 -0.00118 -0.00080 -0.00014 0.00016 -0.00005 0.00025 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00006 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00011 0.00020 -0.00020 -0.00011 0.00016 0.00025 0.00008 0.00016 -0.00044 0.00087 -0.00053 0.00079 0.00007 -0.00005 0.00008 -0.00001 -0.00005 0.00001 0.00006 -0.00001 0.00015 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00001 -0.00023 0.00025 -0.00005 -0.00004 0.00009 0.00023 -0.00010 -0.00011 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00005 -0.00010 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00026 -0.00004 0.00043 -0.00096 -0.00031 -0.00014 -0.00034 -0.00017 -0.00003 -0.00011 0.00000 -0.00008 0.00004 0.00006 0.00001 0.00003 0.00068 0.00040 0.00052 0.00024 -0.00103 -0.00073 -0.00124 -0.00094 -0.00026 0.00009 -0.00003 0.00031 0.00000 -0.00006 0.00008 0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00018 0.00025 -0.00018 -0.00011 0.00018 0.00026 0.00010 0.00019 -0.00050 0.00095 -0.00058 0.00086 2.39236 2.38842 2.59088 2.57042 2.80782 2.68541 2.68769 2.91820 2.83221 2.67805 2.66553 2.06947 2.65955 2.06974 2.67360 2.06964 2.67867 2.06989 2.66591 2.06766 2.07093 2.67382 2.06885 2.67804 2.06846 2.07028 2.04934 2.12303 2.07064 2.08941 2.16194 2.02265 2.09635 2.02336 2.15490 2.10456 2.10036 2.13863 2.04084 2.09433 2.09578 2.09296 2.09660 2.06602 2.12056 2.09504 2.09445 2.09369 2.09376 2.09589 2.09353 2.06576 2.07912 2.13831 2.09722 2.09274 2.09322 2.07300 2.10553 2.10466 2.07530 2.11409 2.09379 2.14796 2.02579 2.10944 -3.11596 -0.00335 -0.01037 3.13479 -3.07637 -0.00967 0.08054 -3.13595 -3.12449 0.03339 0.00162 -3.12368 3.12377 -0.01445 -0.00281 -3.14103 1.83567 -1.22021 -1.23681 1.99049 2.89898 -0.33035 -0.21452 2.83933 0.01343 -3.12922 3.12475 -0.01791 0.00023 -3.13667 3.12555 -0.01135 0.00214 -3.13938 3.14025 -0.00127 -0.00091 3.14104 3.13599 -0.00525 -0.00027 3.14096 3.14124 -0.00070 -0.00979 3.13042 3.13290 -0.01007 -0.00275 3.13978 3.14022 -0.00044 0.01351 -3.13182 -3.12901 0.00885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.002596 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.960948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 7 6 16 5 8 9 7 7 12 10 17 11 18 13 19 13 20 14 21 22 15 23 16 24 25 1.2659 1.2639 1.371 1.3602 1.4859 1.4211 1.4222 1.5443 1.4987 1.4172 1.4105 1.0951 1.4074 1.0953 1.4148 1.0952 1.4175 1.0953 1.4107 1.0941 1.0959 1.4149 1.0948 1.4172 1.0946 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 8 1 1 4 3 3 7 2 2 5 4 4 10 4 4 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 15 14 14 16 3 3 15 3 4 4 4 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 14 14 14 15 15 15 16 16 16 16 8 9 9 4 7 7 7 12 12 5 6 6 10 17 17 11 18 18 13 19 19 13 20 20 14 21 21 11 22 22 15 23 23 16 24 24 15 25 25 117.4185 121.6363 118.6423 119.7156 123.8709 115.9028 120.0974 115.9324 123.469 120.5773 120.3285 122.5402 116.9379 119.9972 120.0804 119.9157 120.1245 118.3758 121.4993 120.0353 120.0048 119.9593 119.9654 120.0852 119.9493 118.3564 119.1219 122.5216 120.1617 119.9067 119.9315 118.7743 120.6381 120.5876 118.9061 121.1291 119.9648 123.0681 116.072 120.8593 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 6 6 8 8 9 9 5 5 9 9 5 5 8 8 1 1 4 4 3 3 12 12 3 3 7 7 4 4 17 17 4 4 18 18 8 8 19 19 9 9 20 20 6 6 21 21 12 12 23 23 14 14 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 16 16 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 12 15 25 1 7 1 7 10 17 10 17 11 18 11 18 2 6 2 6 2 5 2 5 14 21 14 21 13 19 13 19 13 20 13 20 11 22 11 22 10 22 10 22 15 23 15 23 16 24 16 24 3 25 3 -178.5164 -0.1896 -0.619 179.665 -176.2453 -0.5458 4.6337 -179.6668 -179.0188 1.9194 0.0929 -178.9688 178.9767 -0.8313 -0.1616 -179.9696 105.1375 -69.9357 -70.8936 114.0332 166.1587 -18.8861 -12.2201 162.7351 0.7845 -179.2964 179.0367 -1.0442 0.0133 -179.7147 179.0766 -0.6514 0.1234 -179.8759 179.9253 -0.074 -0.052 179.9696 179.6761 -0.3022 -0.0165 179.9618 179.9828 -0.0389 -0.5712 179.3456 179.5126 -0.5706 -0.1677 179.8811 179.9155 -0.0357 0.8026 -179.4944 -179.2456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215357 0.000000 3.311554 3.524871 0.000000 2.394638 3.192566 3.475866 0.000000 1.204451 2.415764 2.816171 1.485305 0.000000 3.184092 2.382746 1.363191 3.519813 2.581729 0.000000 2.389853 1.206082 2.432049 2.558725 1.551756 1.502870 0.000000 3.563201 3.156127 4.293354 1.402957 2.514791 4.088467 2.994833 0.000000 2.957636 4.547533 3.962427 1.403150 2.484821 4.423172 3.757876 2.433573 0.000000 4.755644 4.492706 5.323528 2.420339 3.789547 5.307041 4.349901 1.396400 2.801782 0.000000 4.324990 5.556421 5.057191 2.422209 3.771376 5.565505 4.904502 2.803749 1.397497 2.426096 0.000000 4.352544 2.909318 2.432854 4.849846 3.857808 1.402468 2.526342 5.244067 5.818012 6.462026 6.931515 0.000000 5.061436 5.533336 5.646329 2.792889 4.277948 5.938272 5.142245 2.422773 2.421525 1.399881 1.398585 7.210389 0.000000 5.365896 4.294869 2.812845 5.883678 4.960633 2.406062 3.796441 6.359636 6.663222 7.482951 7.737610 1.401517 8.102944 0.000000 5.440159 5.026539 2.423417 5.855840 5.084831 2.748009 4.250200 6.496501 6.360176 7.497309 7.374643 2.413483 7.889960 1.394486 0.000000 4.517824 4.677620 1.352317 4.767405 4.151325 2.325320 3.677829 5.552444 5.086513 6.481049 6.082593 2.762074 6.711893 2.414991 1.410526 0.000000 3.820801 2.464280 4.466135 2.169419 2.738740 3.930215 2.712532 1.093146 3.424596 2.162578 3.896874 4.877541 3.414258 6.098410 6.463964 5.721980 0.000000 2.743086 5.003812 3.873771 2.163002 2.679615 4.518065 4.054115 3.420008 1.092227 3.893948 2.167968 5.911878 3.415517 6.639118 6.208125 4.881751 4.322129 0.000000 5.679242 4.925849 6.127331 3.408122 4.668671 5.983264 5.006021 2.156703 3.890850 1.089086 3.412357 7.010039 2.161390 8.051587 8.164597 7.251380 2.487486 4.983006 0.000000 5.029390 6.575971 5.709437 3.409650 4.641251 6.384521 5.844800 3.892733 2.157694 3.413013 1.088985 7.763743 2.160988 8.465568 7.960286 6.606248 4.985857 2.496213 4.311630 0.000000 4.716212 2.667158 3.409679 5.253741 4.221730 2.168461 2.744130 5.468219 6.381433 6.729093 7.485783 1.091482 7.635902 2.180495 3.414244 3.852816 4.899538 6.565437 7.166648 8.392748 0.000000 6.132895 6.543145 6.620634 3.882721 5.367763 6.957947 6.199420 3.408918 3.408556 2.160307 2.159734 8.204827 1.089833 9.054749 8.796714 7.614678 4.312256 4.316162 2.487605 2.488479 8.631805 0.000000 6.321003 5.003232 3.903578 6.900061 5.943636 3.401298 4.686275 7.296286 7.731906 8.424698 8.799277 2.164754 9.111202 1.090734 2.163666 3.412428 6.937688 7.720501 8.925575 9.543285 2.518635 10.052091 0.000000 6.429431 6.104472 3.397631 6.852875 6.125082 3.836090 5.337743 7.506117 7.253508 8.443743 8.214880 3.409092 8.764287 2.165983 1.088577 2.172313 7.505965 7.040934 9.104843 8.721357 4.330402 9.627019 2.509260 0.000000 4.992306 5.587193 2.083390 5.125433 4.701182 3.302871 4.515425 5.997771 5.150073 6.771234 6.029582 3.858715 6.782584 3.420457 2.190807 1.097184 6.336104 4.823052 7.594025 6.383793 4.948956 7.611092 4.337630 2.527349 0.000000 1.0799489 0.3189986 0.2966554 -9.96267 -9.95815 -9.94371 -9.93956 -9.93760 -9.91894 -9.91459 -9.91354 -9.91311 -9.91175 -9.91166 -1.01197 -0.99084 -0.89531 -0.79472 -0.75942 -0.72954 -0.70599 -0.68820 -0.63807 -0.59843 -0.59092 -0.56047 -0.54791 -0.51161 -0.48815 -0.46718 -0.45291 -0.43873 -0.42031 -0.41710 -0.40489 -0.40349 -0.39392 -0.38549 -0.38254 -0.37633 -0.36372 -0.35319 -0.34921 -0.33123 -0.32262 -0.31033 -0.28423 -0.26994 -0.26146 -0.23883 -0.23792 -0.22762 -0.18999 -0.11436 -0.08672 -0.07784 -0.04342 -0.02582 -0.01568 0.07484 0.08560 0.09819 0.10036 0.11319 0.11457 0.12833 0.13477 0.13732 0.14650 0.15252 0.16909 0.17443 0.18930 0.20659 0.21161 0.21545 0.22172 0.23337 0.24074 0.24500 0.26336 0.26767 0.27379 0.27960 0.28702 0.29575 0.30836 0.31535 0.32253 0.32450 0.32895 0.33544 0.34131 0.34724 0.35760 0.36216 0.36884 0.37562 0.38163 0.38466 0.38971 0.39389 0.40231 0.41264 0.41959 0.44046 0.44752 0.46376 0.46703 0.47106 0.48112 0.49476 0.51393 0.51504 0.54674 0.56770 0.57486 0.58737 0.59330 0.60777 0.61968 0.63087 0.64110 0.65176 0.66829 0.68305 0.69448 0.71382 0.74010 0.74345 0.76801 0.79103 0.81517 0.84204 0.85713 0.87649 0.88227 0.89551 0.90744 0.91903 0.93757 0.96800 0.97590 0.99464 1.04818 1.05372 1.06007 1.09529 1.12389 1.15277 1.18281 1.19228 1.25799 1.28102 1.35039 1.40649 1.46506 1.49340 1.67097 1.70949 22.26209 22.38427 22.47172 22.50793 22.52548 22.55178 22.57894 22.59601 22.62274 22.66610 22.68173 22.72777 22.78633 31.52102 41.52751 41.54171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78230 -18.76995 -14.02265 -10.00156 -9.99437 -9.96267 -9.95815 -9.94371 -9.93956 -9.93760 -9.91894 -9.91459 -9.91354 -9.91311 -9.91175 -9.91166 -1.01197 -0.99084 -0.89531 -0.79472 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2.174782 3.928059 4.495094 3.439111 5.610404 5.893794 5.155369 0.000000 2.538185 4.954171 4.825427 2.168629 2.676768 5.102246 4.215916 3.440638 1.095256 3.926237 2.188849 6.472727 3.449215 7.436926 7.239752 6.015592 4.343423 0.000000 5.844093 5.113901 6.055677 3.445363 4.710696 5.938092 5.048637 2.175817 3.926480 1.095204 3.446452 6.928722 2.179150 7.925667 8.015095 7.123870 2.504412 5.021428 0.000000 4.952694 6.603136 6.656017 3.445803 4.673959 6.992608 6.048197 3.928360 2.173938 3.446089 1.095341 8.368500 2.181581 9.329621 9.072439 7.790046 5.023383 2.528755 4.349464 0.000000 4.711771 2.613785 3.424745 5.325769 4.226477 2.171377 2.732668 5.393869 6.641981 6.737377 7.769001 1.094149 7.810981 2.201596 3.443885 3.871395 4.617835 6.893326 7.089438 8.762846 0.000000 6.188590 6.653883 7.131268 3.925063 5.410425 7.304560 6.349292 3.439144 3.437827 2.179152 2.181843 8.537837 1.095890 9.517189 9.381742 8.234029 4.342644 4.357290 2.508126 2.511129 8.829366 0.000000 6.310620 5.017557 3.939813 7.099519 5.997358 3.430878 4.709927 7.200368 8.317463 8.475236 9.438712 2.182406 9.509836 1.094790 2.185656 3.438831 6.467832 8.483000 8.790167 10.384550 2.556980 10.499642 0.000000 6.358779 6.157997 3.418021 7.129090 6.174462 3.858790 5.356009 7.380064 8.096747 8.521312 9.145361 3.434973 9.337405 2.191224 1.094580 2.180818 6.902087 8.167182 8.931104 9.963146 4.372086 10.274708 2.537892 0.000000 4.875260 5.659467 2.088120 5.442252 4.736709 3.310653 4.521481 5.884755 6.128044 6.885301 7.091441 3.874140 7.431649 3.440952 2.191175 1.095544 5.746529 6.145665 7.457468 7.789797 4.965774 8.333534 4.359715 2.525824 0.000000 1.1979701 0.2830442 0.2775035 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5917 LenP2D= 20015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.790378075422 -704.861746353431 -0.071368278009 -704.963335901572 -0.101589548141 -704.461644438153 0.501691463419 -704.988419482211 -0.526775044058 -705.030494098805 -0.042074616593 -705.033321197942 -0.002827099137 -705.033465473307 -0.000144275365 -705.033475800273 -0.000010326966 -705.033479329095 -0.000003528822 -705.033405811796 0.000073517299 -705.033405985039 -0.000000173243 -705.033405912599 0.000000072440 -705.033406036506 -0.000000123907 -705.033406039907 -0.000000003401 -705.033406040233 -0.000000000326 -705.033406040267 -0.000000000034 -705.033406040287 -0.000000000020 -705.033406040 18 7.024352158405e+02 -3.584658394600e+03 1.206826839636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75957393e-01 -1.56780452e+00 -1.14530427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007335754 0.060977070 -0.056700091 0.000401784 0.026445826 0.079719397 -0.007496149 0.002508450 -0.004559308 0.004741909 0.007736770 -0.002699488 -0.002371485 -0.059553262 0.051998089 -0.004571976 0.003056721 -0.001424487 0.001437833 -0.023596305 -0.071060811 0.006023503 -0.000368674 0.011349192 -0.001115250 0.002702947 -0.010911510 -0.003405061 -0.002921836 0.008984984 -0.002520894 -0.000901822 -0.010008244 0.003098259 0.002754830 0.007805403 -0.009276751 -0.006892973 0.002517225 0.009394057 0.003638390 0.009621176 0.000226789 -0.007126455 -0.010192448 -0.001609134 -0.004281216 -0.005365457 0.000475683 0.000352858 0.000740460 0.001448748 0.001070195 -0.001158394 -0.001579950 -0.001024668 0.003853669 -0.002141530 -0.001558949 -0.003586489 -0.001212084 0.001424535 0.001411624 -0.003293894 -0.002513534 0.000319553 0.002859620 0.000024583 0.000781303 0.002505710 -0.002190471 -0.002374141 0.000644508 0.000236989 0.000938794 0.079719397 0.019086553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.048462397991 -705.048541208705 -0.000078810714 -705.048534410410 0.000006798295 -705.048542268051 -0.000007857641 -705.048548708022 -0.000006439971 -705.048548768224 -0.000000060201 -705.048548923838 -0.000000155614 -705.048549119818 -0.000000195980 -705.048549186837 -0.000000067019 -705.048549188030 -0.000000001193 -705.048549188101 -0.000000000071 -705.048549188132 -0.000000000030 -705.048549188137 -0.000000000006 -705.048549188 13 7.016270422891e+02 -3.552660129750e+03 1.191367587047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780112 -18.767449 -14.023485 -10.005364 -9.998120 -9.965992 -9.958457 -9.946855 -9.942691 -9.939742 -9.928573 -9.925071 -9.924202 -9.920757 -9.920206 -9.919404 -0.977897 -0.954529 -0.889714 -0.791636 -0.754775 -0.726467 -0.705173 -0.689554 -0.638627 -0.598062 -0.589996 -0.563301 -0.547558 -0.510199 -0.486254 -0.464364 -0.452765 -0.438838 -0.417228 -0.414495 -0.404974 -0.399588 -0.388697 -0.385695 -0.378727 -0.369806 -0.360213 -0.347609 -0.343198 -0.325831 -0.321339 -0.312480 -0.281838 -0.261684 -0.253610 -0.241529 -0.239310 -0.228980 -0.196429 -0.123612 -0.102942 -0.079113 -0.050302 -0.034346 -0.008854 0.071317 0.084970 0.095939 0.096398 0.110367 0.113065 0.121843 0.129060 0.132410 0.140048 0.152029 0.160821 0.169991 0.186040 0.201012 0.203342 0.212318 0.220417 0.232664 0.238074 0.244647 0.257803 0.262840 0.268860 0.276240 0.285772 0.291772 0.302504 0.308783 0.315969 0.319571 0.325279 0.328203 0.341470 0.345059 0.354039 0.357201 0.364956 0.374038 0.375404 0.383466 0.385917 0.392669 0.396772 0.411362 0.418669 0.419207 0.428893 0.441407 0.459290 0.466315 0.474844 0.487911 0.497967 0.508365 0.519987 0.549094 0.564522 0.577193 0.583198 0.589691 0.603867 0.615708 0.630321 0.646536 0.655553 0.659175 0.706615 0.731563 0.746465 0.751250 0.790145 0.803179 0.823627 0.832035 0.847393 0.871988 0.875832 0.897912 0.903837 0.929330 0.951931 0.956039 0.961037 0.998377 1.032366 1.046897 1.070926 1.090026 1.127957 1.156668 1.175958 1.194021 1.250643 1.284437 1.309207 1.403485 1.452554 1.485463 1.670062 1.725782 22.258015 22.382792 22.464178 22.498085 22.519480 22.541290 22.586750 22.589280 22.618889 22.666158 22.674297 22.712210 22.762331 31.517489 41.522853 41.551760 29.116815 29.116822 22.045612 15.953528 15.953945 15.953430 15.955283 15.955819 15.955406 15.954118 15.953457 15.956083 15.954403 15.955584 15.955562 15.954657 2.567820 2.712274 1.855320 1.513569 1.697621 1.734754 1.659574 1.619954 1.741617 1.602067 1.627716 1.491869 1.605149 1.331781 1.099748 1.464285 1.426210 1.444053 1.397691 1.433901 1.257539 2.072863 1.278998 1.302660 1.374066 2.070517 1.343510 1.543997 1.593602 1.501117 1.469747 1.423059 1.322435 1.363535 2.270365 1.252822 1.316905 1.933160 2.405126 1.933653 1.787171 1.563178 1.395344 1.771497 1.792403 1.929012 1.264073 1.708494 1.244428 1.331625 1.240705 1.146575 1.233203 1.307392 1.354447 1.373174 2.187789 1.379474 1.534691 1.068763 1.396749 1.221661 1.267184 1.451045 1.153372 1.348346 1.518672 1.348063 1.422420 1.358079 2.077461 1.539378 1.419310 1.746388 1.876777 1.691106 1.821945 1.473230 1.485940 1.661863 1.805763 1.808181 1.652153 2.139898 1.612599 1.545311 1.691430 1.952840 1.885920 2.126296 2.197477 2.121184 2.198583 2.243152 1.934211 2.083423 1.966006 1.733159 1.940967 2.238511 2.650636 2.710554 2.621941 2.250397 2.342765 2.280605 2.082283 3.358058 2.196929 2.182560 2.270979 2.291724 2.819688 2.469599 2.595957 2.325503 2.461872 2.354431 2.582353 2.700697 2.471382 2.829354 2.720251 2.684906 2.862902 2.843707 2.839910 2.858027 2.910267 2.868880 2.916473 2.945597 2.788721 2.646220 2.642654 2.654808 2.616565 2.878690 2.690034 2.809489 2.730213 3.230986 3.489941 3.115477 5.133969 5.214109 57.412661 57.406064 57.413757 57.410520 57.404550 57.405583 57.394974 57.403756 57.387789 57.393627 57.391794 57.385018 57.380530 80.069360 105.842925 105.842191 7.016270422891D+02 PT1829.800S Thu Feb 8 23:15:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C H H H H H H H H H -0.133711 -0.152601 -0.003888 0.376093 0.006078 0.066265 0.013607 -0.376955 -0.370988 -0.227760 -0.228684 -0.277263 -0.231327 -0.186544 -0.159095 -0.373827 0.273536 0.263086 0.236146 0.236219 0.275122 0.235714 0.250119 0.241204 0.249455 0.00000 -9.96599 -9.95846 -9.94686 -9.94269 -9.93974 -9.92857 -9.92507 -9.92420 -9.92076 -9.92021 -9.91940 -0.97790 -0.95453 -0.88971 -0.79164 -0.75477 -0.72647 -0.70517 -0.68955 -0.63863 -0.59806 -0.59000 -0.56330 -0.54756 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13258 0.85908 0.98132 0.87377 1.29722 1.00806 1.04530 0.42561 0.30806 0.25972 1.13257 0.85909 0.98015 0.87639 1.31153 0.99855 1.04326 0.43301 0.31291 0.23933 1.15979 0.83025 0.89166 0.76058 1.11896 0.86905 0.92558 0.22331 0.10394 0.11929 1.17436 0.81390 0.75635 0.44438 0.88572 0.82714 0.89646 -0.06698 0.08551 -0.15614 1.17462 0.81361 0.79330 0.39460 0.90655 0.74926 0.80820 0.07537 0.12397 0.09076 1.17440 0.81390 0.76762 0.41240 0.91732 0.82337 0.83527 0.01456 0.09994 0.06942 1.17465 0.81359 0.79446 0.43304 0.91522 0.72252 0.82077 0.11748 0.14501 0.06284 1.17441 0.81397 0.75590 0.57554 0.91547 0.79379 0.89308 0.12431 0.14279 0.13739 1.17441 0.81401 0.75606 0.55939 0.88901 0.80478 0.90799 0.06064 0.19540 0.19099 1.17441 0.81412 0.75529 0.52698 0.89045 0.81616 0.90071 0.00335 0.20385 0.15038 1.17441 0.81414 0.75540 0.53340 0.91031 0.80563 0.89015 0.11091 0.14151 0.08917 1.17439 0.81404 0.75791 0.53260 0.90357 0.83279 0.87159 -0.00824 0.19059 0.19789 1.17445 0.81413 0.76014 0.53460 0.91228 0.80101 0.87597 0.13888 0.18336 0.02891 1.17444 0.81414 0.76009 0.52229 0.93711 0.81171 0.84772 0.12481 0.10385 0.09050 1.17443 0.81414 0.76067 0.51596 0.92737 0.82565 0.84660 0.08425 0.14652 0.05993 1.17443 0.81414 0.77167 0.49931 0.87526 0.83176 0.87447 0.14286 0.19120 0.19097 0.51436 0.23695 0.51025 0.21559 0.51514 0.25206 0.51514 0.25023 0.50842 0.21424 0.51526 0.25072 0.51371 0.23824 0.51256 0.24982 0.51521 0.23431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C H H H H H H H H H -0.190713 -0.186790 -0.002414 0.339298 0.069768 0.071810 0.000422 -0.326638 -0.352680 -0.235715 -0.225022 -0.267136 -0.223736 -0.186650 -0.155526 -0.366076 0.248693 0.274158 0.232804 0.234632 0.277341 0.234022 0.248051 0.237615 0.250481 0.00000 6.69689243e-01 -1.53909852e+00 2.58678478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7022 -3.9120 0.6575 4.3166 -57.9079 -95.4961 -92.6088 -0.2926 0.9885 -0.2343 24.0964 -13.4918 -10.6046 -0.2926 0.9885 -0.2343 39.8932 16.2537 -13.1324 5.7544 -31.8877 -8.5148 -5.0062 -11.1509 -4.5197 22.6924 -3553.7763 -629.6535 -636.4387 7.7390 119.3144 -21.9743 -8.8499 39.5519 -30.7072 -782.9093 -765.8037 -210.2504 9.1843 -24.9829 -4.1121 0 -705.0485492 4.939E-9 3.036E-5 17.9150913,-10.0308416,-7.8842497,-0.217556,0.7348903,-0.1741718 C01 [X(C13H9N1O2)] 0.6696892 -1.5390985 0.2586785 @ 0.000031257 0.000027343 -0.000038020 0.000021850 -0.000049243 -0.000045868 0.000007976 -0.000051246 -0.000020640 0.000046758 0.000004387 -0.000010093 -0.000061201 -0.000068343 0.000085683 0.000049673 -0.000014468 0.000066734 -0.000058636 0.000124127 0.000004061 -0.000025519 0.000000216 0.000003090 -0.000027060 -0.000010667 -0.000009054 0.000013929 0.000009501 0.000004321 -0.000004762 0.000004909 -0.000010654 -0.000018920 0.000002142 -0.000046895 -0.000008515 -0.000002200 -0.000009239 0.000000944 -0.000006421 0.000004589 0.000004728 -0.000001267 0.000025036 0.000014552 0.000061291 -0.000046345 0.000008358 0.000000435 0.000001117 0.000004618 -0.000004052 -0.000006068 0.000002434 0.000003798 0.000000069 0.000004202 -0.000005798 -0.000001802 0.000006089 0.000002855 0.000008259 0.000003574 0.000000812 0.000002876 -0.000003296 0.000002694 0.000001891 0.000001070 -0.000003197 0.000009769 -0.000014105 -0.000027611 0.000027184 202.1445999999999 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000251601 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26847.inp" -scrdir="/scratch/" chk=000251601-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 000251601 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000042 0.030904 0.011407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.6169610341 178 420 178 55 55 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.258642 0.000000 3.197188 3.595028 0.000000 2.430441 3.239671 3.739217 0.000000 1.265941 2.439958 2.833914 1.485859 0.000000 3.121728 2.425123 1.370992 3.694239 2.593757 0.000000 2.386491 1.263924 2.433647 2.625603 1.544254 1.498660 0.000000 3.705568 3.304928 4.211570 1.421054 2.538154 4.027866 3.008309 0.000000 2.881371 4.559693 4.699867 1.422234 2.501289 4.894969 3.915810 2.458823 0.000000 4.880835 4.640096 5.427017 2.452209 3.824362 5.381593 4.418716 1.410547 2.831295 0.000000 4.287750 5.600598 5.811067 2.452062 3.798252 6.054635 5.077379 2.833031 1.407376 2.454823 0.000000 4.333240 2.913687 2.455828 5.003873 3.887632 1.417194 2.532838 5.169476 6.261609 6.511126 7.404382 0.000000 5.114101 5.634051 6.120537 2.829173 4.314582 6.258620 5.280388 2.447254 2.445982 1.414794 1.417486 7.512258 0.000000 5.336381 4.315610 2.845041 6.094413 5.007345 2.428530 3.811743 6.262167 7.277214 7.542756 8.400720 1.410736 8.518173 0.000000 5.370511 5.074176 2.441733 6.116074 5.128299 2.764969 4.262814 6.379970 7.139672 7.573897 8.220410 2.431852 8.413590 1.414934 0.000000 4.415013 4.740482 1.360210 5.052892 4.184584 2.333935 3.683042 5.441773 5.939764 6.577907 6.992245 2.779029 7.273228 2.439030 1.417153 0.000000 4.029425 2.700547 3.990113 2.186013 2.767818 3.559459 2.624634 1.095111 3.452483 2.174783 3.928060 4.495094 3.439112 5.610403 5.893794 5.155369 0.000000 2.538185 4.954172 4.825427 2.168629 2.676769 5.102246 4.215916 3.440639 1.095256 3.926237 2.188850 6.472727 3.449216 7.436926 7.239752 6.015593 4.343424 0.000000 5.844093 5.113901 6.055676 3.445363 4.710695 5.938091 5.048636 2.175817 3.926480 1.095205 3.446452 6.928721 2.179150 7.925666 8.015095 7.123869 2.504412 5.021428 0.000000 4.952694 6.603136 6.656017 3.445804 4.673959 6.992608 6.048197 3.928361 2.173938 3.446088 1.095341 8.368500 2.181580 9.329621 9.072439 7.790046 5.023383 2.528755 4.349464 0.000000 4.711771 2.613786 3.424745 5.325770 4.226478 2.171378 2.732669 5.393869 6.641981 6.737378 7.769002 1.094149 7.810981 2.201596 3.443885 3.871395 4.617835 6.893327 7.089438 8.762847 0.000000 6.188590 6.653884 7.131268 3.925064 5.410425 7.304561 6.349292 3.439145 3.437828 2.179152 2.181843 8.537837 1.095891 9.517189 9.381742 8.234029 4.342644 4.357290 2.508127 2.511129 8.829367 0.000000 6.310620 5.017557 3.939813 7.099519 5.997358 3.430878 4.709927 7.200367 8.317462 8.475236 9.438712 2.182406 9.509835 1.094791 2.185657 3.438831 6.467831 8.483000 8.790166 10.384550 2.556980 10.499642 0.000000 6.358779 6.157997 3.418021 7.129090 6.174462 3.858789 5.356009 7.380064 8.096746 8.521312 9.145361 3.434973 9.337405 2.191223 1.094580 2.180818 6.902087 8.167182 8.931103 9.963146 4.372086 10.274708 2.537892 0.000000 4.875259 5.659467 2.088120 5.442251 4.736708 3.310653 4.521481 5.884754 6.128043 6.885301 7.091440 3.874140 7.431648 3.440952 2.191175 1.095544 5.746529 6.145665 7.457467 7.789797 4.965774 8.333534 4.359715 2.525824 0.000000 C13H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:13,10,11,14,15,8,9,12,16,4,6,5,7,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:25O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s3;s2s5s6;s4;s4;s8;s9;s6;s10s11;s12;s14;s3s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1979700 0.2830442 0.2775036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5917 LenP2D= 20015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.811194707394 -704.871858204129 -0.060663496735 -704.962052844978 -0.090194640849 -703.544699352521 1.417353492457 -704.865818296569 -1.321118944048 -704.964160864898 -0.098342568329 -705.025820412050 -0.061659547152 -705.047932277495 -0.022111865445 -705.048450698138 -0.000518420643 -705.048577594036 -0.000126895898 -705.048584309394 -0.000006715358 -705.048563638448 0.000020670946 -705.048562878542 0.000000759906 -705.048563957942 -0.000001079400 -705.048563935094 0.000000022848 -705.048563972649 -0.000000037555 -705.048563975939 -0.000000003290 -705.048563976033 -0.000000000094 -705.048563976098 -0.000000000065 -705.048563976106 -0.000000000008 -705.048563976 20 7.016270083100e+02 -3.552660346569e+03 1.191367813249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.67D-15 1.28D-09 XBig12= 4.60D+02 9.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 1.44D+02 2.47D+00. 75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 1.01D+00 7.92D-02. 75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 7.15D-04 2.41D-03. 63 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 1.42D-07 3.21D-05. 13 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 1.92D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 2.56D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.647 -6.994 127.383 -3.331 -8.867 111.533 368.941 -15.240 292.582 -17.032 -37.302 247.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.800S Thu Feb 8 23:21:05 2018 -18.78010 -18.76745 -14.02348 -10.00536 -9.99812 -9.96598 -9.95845 -9.94685 -9.94269 -9.93974 -9.92858 -9.92507 -9.92421 -9.92076 -9.92021 -9.91940 -0.97789 -0.95453 -0.88971 -0.79165 -0.75477 -0.72646 -0.70517 -0.68955 -0.63862 -0.59806 -0.58999 -0.56330 -0.54756 -0.51020 -0.48627 -0.46436 -0.45276 -0.43884 -0.41722 -0.41449 -0.40497 -0.39959 -0.38869 -0.38569 -0.37872 -0.36980 -0.36021 -0.34760 -0.34319 -0.32583 -0.32134 -0.31248 -0.28183 -0.26168 -0.25361 -0.24153 -0.23931 -0.22897 -0.19643 -0.12361 -0.10294 -0.07910 -0.05030 -0.03434 -0.00886 0.07132 0.08498 0.09594 0.09639 0.11037 0.11307 0.12184 0.12906 0.13240 0.14004 0.15203 0.16083 0.16999 0.18605 0.20101 0.20336 0.21234 0.22043 0.23267 0.23810 0.24470 0.25784 0.26288 0.26888 0.27627 0.28578 0.29177 0.30253 0.30881 0.31598 0.31957 0.32529 0.32821 0.34146 0.34506 0.35403 0.35720 0.36498 0.37404 0.37540 0.38344 0.38592 0.39268 0.39677 0.41136 0.41865 0.41920 0.42890 0.44137 0.45931 0.46630 0.47485 0.48788 0.49796 0.50836 0.51998 0.54908 0.56451 0.57718 0.58319 0.58968 0.60386 0.61570 0.63031 0.64653 0.65557 0.65917 0.70661 0.73157 0.74645 0.75126 0.79019 0.80317 0.82363 0.83206 0.84740 0.87200 0.87585 0.89795 0.90383 0.92937 0.95194 0.95605 0.96107 0.99844 1.03246 1.04691 1.07098 1.09005 1.12794 1.15669 1.17596 1.19403 1.25063 1.28445 1.30922 1.40349 1.45256 1.48547 1.67005 1.72579 22.25801 22.38279 22.46418 22.49809 22.51948 22.54129 22.58675 22.58928 22.61889 22.66616 22.67429 22.71221 22.76233 31.51750 41.52286 41.55176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C H H H H H H H H H -0.190734 -0.186802 -0.002439 0.339467 0.069792 0.071792 0.000487 -0.326782 -0.352734 -0.235740 -0.225016 -0.267176 -0.223775 -0.186652 -0.155515 -0.366043 0.248729 0.274170 0.232817 0.234629 0.277343 0.234046 0.248053 0.237598 0.250486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.190734 -0.186802 -0.002439 0.339467 0.069792 0.071792 0.000487 -0.078053 -0.078564 -0.002923 0.009613 0.010167 0.010270 0.061401 0.082083 -0.115557 0.00000 -6.55433331e-01 -5.84266432e-01 -1.45342395e+00 2.12647400e+02 -6.99365811e+00 1.27382779e+02 -3.33088543e+00 -8.86735148e+00 1.11532755e+02 -0.0007 -0.0006 0.0003 3.6693 5.2236 10.0842 20.8664 34.5797 48.6569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6516 34.5589 48.6387 114.2349 132.9102 149.6088 153.0260 253.8385 258.3956 311.6003 394.6096 396.9910 414.3981 420.6266 458.0744 481.3233 606.5841 612.5671 642.0906 688.1808 694.5525 713.8708 717.1197 748.9590 792.9155 810.4652 858.1029 869.3146 915.1695 946.6342 964.2761 972.5082 988.4546 991.2929 1008.5407 1012.0873 1017.9725 1030.0092 1049.6485 1085.4119 1086.6105 1161.4984 1174.5448 1187.3674 1226.6147 1281.3313 1297.9795 1319.8253 1330.5553 1390.8992 1415.5452 1436.8645 1445.6023 1480.0435 1551.6246 1561.5986 1565.2346 1583.8627 1591.6303 1611.0882 3130.2908 3137.2032 3140.7668 3148.3618 3150.2461 3160.3084 3164.9129 3170.3845 3176.8675 6.6949 3.9444 4.7596 7.2756 8.9900 5.2359 5.5847 7.5930 5.7324 9.5590 3.5447 2.8656 4.7154 5.2134 4.8326 5.3537 7.6596 6.4513 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