Gaussian 09 GINC-KIMIK2028 CBGUSER 000189302 EM64L-G09RevD.01 24-Oct-2017 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 120.06569999999999 0 1 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6007.inp" -scrdir="/scratch/" chk=000189302.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 000189302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 21 4 4 5 7 6 10 11 9 12 13 8 14 15 16 17 18 19 20 1.4288 0.979 1.2026 1.3336 1.4937 1.4853 1.5368 1.11 1.1166 1.5243 1.1095 1.1122 1.5423 1.1139 1.1143 1.1031 1.1126 1.0962 1.0971 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 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 8 4 4 5 2 3 3 3 6 6 10 5 5 5 9 9 12 3 3 3 8 8 14 1 1 1 7 7 16 6 6 6 18 18 19 1 3 3 3 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 9 9 9 9 9 9 21 5 7 7 3 6 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 110.7382 125.0347 116.9006 117.9834 118.5457 111.4546 109.4119 108.2067 110.8981 109.9212 106.8022 111.0078 109.6868 110.0681 109.9854 110.0381 105.9302 110.783 109.8612 109.8226 109.6471 110.3239 106.3036 108.959 110.6411 103.348 112.282 111.6771 109.5775 112.0055 111.7597 111.0006 107.53 107.223 107.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 16 17 2 2 6 10 11 6 10 11 8 14 15 8 14 15 9 12 13 9 12 13 9 12 13 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 -73.6988 50.2064 167.4252 1.1562 177.7999 92.8277 -144.1577 -28.1463 -83.7829 39.2317 155.2431 -91.8646 146.8391 30.2562 85.0237 -36.2727 -152.8555 177.5732 -60.6748 55.4964 55.4121 177.1641 -66.6647 -62.4598 59.2922 175.4634 -60.8494 59.8885 179.3346 177.5733 -61.6889 57.7572 61.2449 -178.0173 -58.5712 -170.2774 66.7952 -56.7473 -48.8549 -171.7823 64.6752 67.8953 -55.0322 -178.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2956 LenP2D= 10549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00257 0.00277 0.00410 0.00530 0.00814 0.01273 0.03617 0.03728 0.04173 0.04505 0.04844 0.04907 0.05248 0.05465 0.05526 0.05601 0.05741 0.08012 0.09337 0.09501 0.11339 0.11984 0.12518 0.12960 0.13694 0.15632 0.16000 0.16006 0.16093 0.18913 0.20987 0.22186 0.22664 0.24970 0.27207 0.27909 0.28557 0.29659 0.30041 0.31944 0.32061 0.32266 0.32347 0.32435 0.32653 0.32695 0.33081 0.33562 0.33914 0.34046 0.34067 0.34418 0.43108 0.51407 0.53391 0.79570 RFO step: Lambda=-7.37488605D-08. 1 2 0.00066816 0.00000024 0.00000030 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.77083 1.87171 2.43627 2.62350 2.79871 2.77913 2.92833 2.08877 2.09253 2.91654 2.08764 2.09191 2.92822 2.09022 2.08939 2.09733 2.08306 2.09116 2.08945 2.08707 1.91203 2.12685 2.00785 2.14799 1.99400 1.99042 1.87818 1.86720 1.93077 1.89542 1.89920 1.93454 1.89622 1.91711 1.92147 1.91899 1.87441 1.97815 1.92063 1.85586 1.89753 1.91816 1.89165 1.93131 1.95695 1.82141 1.91803 1.93751 1.89671 1.94458 1.93703 1.93560 1.88324 1.88115 1.87965 -1.21108 0.93712 2.98687 -0.02876 -3.13751 1.41100 -2.72345 -0.68503 -1.76610 0.38263 2.42105 -1.88687 2.26749 0.22237 1.28802 -0.84081 -2.88594 -3.11122 -0.99779 1.04786 1.05210 -3.11766 -1.07201 -1.03110 1.08233 3.12798 -1.03947 1.05963 -3.13496 -3.13793 -1.03882 1.04977 1.08354 -3.10055 -1.01195 -3.09766 1.01493 -1.08380 -0.95600 -3.12659 1.05786 1.11185 -1.05874 3.12571 0.00003 0.00000 -0.00009 0.00010 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00013 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00009 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00004 -0.00007 0.00003 0.00019 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00009 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 0.00015 -0.00005 0.00005 -0.00002 -0.00009 -0.00003 0.00003 0.00010 0.00002 -0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00017 -0.00012 -0.00017 -0.00007 -0.00001 0.00030 0.00028 0.00033 0.00024 0.00022 0.00027 0.00068 0.00083 0.00080 0.00073 0.00089 0.00085 -0.00015 -0.00019 -0.00017 -0.00012 -0.00017 -0.00015 -0.00018 -0.00022 -0.00020 0.00004 0.00001 0.00004 0.00007 0.00004 0.00007 0.00013 0.00010 0.00013 -0.00005 -0.00002 -0.00005 -0.00021 -0.00018 -0.00021 -0.00023 -0.00020 -0.00024 0.00015 0.00001 -0.00013 0.00017 -0.00006 -0.00003 0.00013 0.00002 -0.00006 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00021 -0.00005 0.00007 0.00001 0.00001 0.00004 -0.00009 0.00008 0.00000 -0.00010 0.00001 -0.00001 0.00002 0.00009 0.00001 -0.00001 0.00001 -0.00010 -0.00002 0.00005 -0.00002 -0.00004 -0.00008 -0.00001 0.00012 0.00003 0.00000 -0.00006 0.00001 0.00002 -0.00001 0.00030 0.00021 0.00032 -0.00038 -0.00060 0.00051 0.00054 0.00048 0.00075 0.00078 0.00072 -0.00017 -0.00025 -0.00024 -0.00039 -0.00048 -0.00046 0.00015 0.00021 0.00017 0.00008 0.00014 0.00011 0.00016 0.00022 0.00019 -0.00061 -0.00057 -0.00062 -0.00066 -0.00062 -0.00067 -0.00068 -0.00065 -0.00069 0.00026 0.00031 0.00023 0.00034 0.00040 0.00032 0.00028 0.00033 0.00025 0.00009 0.00001 -0.00010 0.00015 -0.00005 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00039 -0.00005 0.00005 0.00000 0.00001 0.00002 -0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00005 0.00014 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00013 0.00009 0.00015 -0.00045 -0.00062 0.00081 0.00082 0.00081 0.00099 0.00100 0.00099 0.00051 0.00058 0.00056 0.00034 0.00041 0.00039 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00056 -0.00056 -0.00057 -0.00059 -0.00058 -0.00060 -0.00055 -0.00054 -0.00056 0.00021 0.00029 0.00018 0.00014 0.00022 0.00011 0.00005 0.00013 0.00001 2.77093 1.87171 2.43617 2.62365 2.79867 2.77911 2.92836 2.08877 2.09251 2.91654 2.08764 2.09192 2.92820 2.09021 2.08940 2.09731 2.08305 2.09114 2.08945 2.08707 1.91198 2.12688 2.00781 2.14801 1.99439 1.99038 1.87822 1.86720 1.93077 1.89544 1.89917 1.93460 1.89622 1.91711 1.92145 1.91896 1.87440 1.97818 1.92058 1.85600 1.89749 1.91811 1.89162 1.93127 1.95689 1.82140 1.91805 1.93752 1.89679 1.94458 1.93702 1.93558 1.88325 1.88117 1.87965 -1.21095 0.93722 2.98702 -0.02921 -3.13813 1.41181 -2.72263 -0.68422 -1.76511 0.38363 2.42204 -1.88635 2.26807 0.22293 1.28836 -0.84040 -2.88554 -3.11122 -0.99778 1.04786 1.05206 -3.11769 -1.07205 -1.03112 1.08233 3.12797 -1.04003 1.05908 -3.13553 -3.13851 -1.03940 1.04917 1.08299 -3.10109 -1.01251 -3.09745 1.01522 -1.08362 -0.95586 -3.12637 1.05797 1.11190 -1.05862 3.12572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000021 0.001874 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.753582e-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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 21 4 4 5 7 6 10 11 9 12 13 8 14 15 16 17 18 19 20 1.4663 0.9905 1.2892 1.3883 1.481 1.4707 1.5496 1.1053 1.1073 1.5434 1.1047 1.107 1.5495 1.1061 1.1057 1.1099 1.1023 1.1066 1.1057 1.1044 -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 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 8 4 4 5 2 3 3 3 6 6 10 5 5 5 9 9 12 3 3 3 8 8 14 1 1 1 7 7 16 6 6 6 18 18 19 1 3 3 3 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 9 9 9 9 9 9 21 5 7 7 3 6 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 109.5514 121.8598 115.0411 123.0708 114.2477 114.0428 107.6115 106.9825 110.6247 108.5994 108.8162 110.8411 108.6455 109.8425 110.092 109.9501 107.3957 113.3396 110.0439 106.3328 108.7206 109.9026 108.3835 110.6558 112.1247 104.359 109.895 111.0112 108.6737 111.4161 110.9837 110.9019 107.902 107.7822 107.6961 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 5 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 7 16 17 2 2 6 10 11 6 10 11 8 14 15 8 14 15 9 12 13 9 12 13 9 12 13 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 -69.3898 53.6932 171.1351 -1.648 -179.7662 80.8446 -156.0423 -39.2493 -101.19 21.9231 138.7161 -108.1095 129.9177 12.7407 73.7979 -48.175 -165.3519 -178.2596 -57.1691 60.038 60.2806 -178.6289 -61.4218 -59.0777 62.0128 179.22 -59.5572 60.7125 -179.62 -179.79 -59.5203 60.1472 62.0821 -177.6482 -57.9807 -177.4827 58.1514 -62.0972 -54.7746 -179.1405 60.611 63.7043 -60.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.622432 0.000000 3.724510 2.181108 0.000000 4.522780 1.202571 1.333557 0.000000 4.472966 2.770799 1.493663 2.509258 0.000000 4.539352 3.513480 2.504390 3.369281 1.536798 0.000000 2.419082 3.510618 1.485289 2.403495 2.553241 3.307132 0.000000 1.428794 4.278081 2.492061 3.248544 3.310655 3.360064 1.542284 0.000000 5.728257 4.675228 3.850274 4.729357 2.522823 1.524255 4.632358 4.716473 0.000000 4.464864 3.719728 2.136606 3.323933 1.109964 2.193332 2.690741 3.579484 2.751561 0.000000 5.532167 2.459507 2.126055 2.660286 1.116624 2.185861 3.438201 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85954 0.94430 0.89276 0.97593 1.13395 1.35120 0.18516 0.40511 0.54333 1.13254 0.85905 0.97916 0.89603 1.12575 1.20615 1.03786 0.27145 0.36585 0.37123 1.15940 0.83083 0.84845 0.65977 0.96342 0.92836 1.13666 0.12959 0.01143 0.39409 1.16017 0.82988 0.94392 0.78835 1.12066 0.86693 0.80986 0.13610 0.09102 0.22033 1.17432 0.81426 0.73296 0.63003 0.81278 0.91210 0.90683 0.08939 0.18121 0.13165 1.17428 0.81427 0.72794 0.59412 0.88510 0.90561 0.87301 0.08367 0.14435 0.12408 1.17436 0.81419 0.74051 0.62088 0.82139 0.89648 0.90992 0.12968 0.14477 0.11456 1.17440 0.81426 0.75037 0.58464 0.82775 0.86006 0.90609 0.13510 0.15366 0.11139 1.17421 0.81437 0.72504 0.67908 0.88569 0.91342 0.92491 0.14854 0.19895 0.22303 0.51059 0.27707 0.50255 0.25161 0.51082 0.25829 0.51612 0.29168 0.50675 0.26656 0.50691 0.25856 0.51595 0.26464 0.51626 0.26905 0.51407 0.27285 0.51314 0.26569 0.51326 0.25849 0.49395 0.16360 -0.6086 2.6776 0.5816 2.8068 -47.4103 -72.4416 -53.3670 5.7843 -0.1895 2.2870 10.3294 -14.7019 4.3726 5.7843 -0.1895 2.2870 -52.4077 -7.7002 -2.4411 4.4256 -9.8239 -2.6641 -5.3588 -9.7940 3.4879 -4.5484 -959.6659 -824.0999 -204.3101 -1.6628 -28.0047 71.6159 84.0107 -45.1654 71.3666 -346.3723 -218.0105 -148.5449 25.5490 -29.5856 10.8417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831116 0.000000 3.798271 2.249344 0.000000 4.661253 1.289220 1.388296 0.000000 4.612273 2.700983 1.481015 2.508256 0.000000 5.072124 3.236877 2.542581 3.310127 1.549603 0.000000 2.480716 3.569643 1.470654 2.412170 2.594851 3.562972 0.000000 1.466262 4.512539 2.523802 3.443733 3.308605 3.676882 1.549545 0.000000 6.294373 4.363587 3.887288 4.668085 2.546567 1.543365 4.886527 5.000198 0.000000 4.389721 3.725143 2.098986 3.356229 1.105328 2.197654 2.659587 3.306716 2.803846 0.000000 5.601642 2.417656 2.092260 2.648670 1.107317 2.173015 3.376094 4.322731 2.763661 1.799286 0.000000 5.570555 2.709811 2.769633 3.059218 2.171709 1.104729 3.961270 4.112827 2.184910 3.095938 2.501098 0.000000 4.394625 3.932807 2.810946 3.716722 2.188890 1.106992 3.420404 3.069165 2.184786 2.545918 3.092372 1.782440 0.000000 2.680822 4.260248 2.121636 3.206239 2.822151 3.998269 1.106098 2.173647 5.090267 2.466868 3.523187 4.603276 3.906896 0.000000 2.769203 3.671195 2.073604 2.391142 3.452664 4.445590 1.105655 2.188613 5.835575 3.650267 4.049694 4.648390 4.353920 1.793687 0.000000 2.146509 4.328474 2.779339 3.334396 3.667202 3.734273 2.191654 1.109858 5.170163 3.954631 4.632970 3.892159 3.084065 3.095393 2.532469 0.000000 2.041240 4.843943 2.823045 3.966227 3.087758 3.198045 2.200234 1.102306 4.318007 2.903732 4.185168 3.847305 2.425424 2.527310 3.109145 1.797297 0.000000 6.184254 5.092108 4.206822 5.215058 2.808996 2.203124 4.973318 5.047611 1.106595 2.612548 3.129198 3.112864 2.558611 4.954723 6.008816 5.423098 4.230923 0.000000 7.071934 4.221863 4.188359 4.773104 2.811329 2.196979 5.369206 5.743633 1.105689 3.174319 2.570657 2.536244 3.108665 5.537118 6.234010 5.914380 5.179841 1.788663 0.000000 6.848554 5.048817 4.722962 5.411589 3.513378 2.194995 5.680091 5.564167 1.104433 3.816656 3.779920 2.538356 2.523590 5.979562 6.617160 5.587290 4.822486 1.786286 1.784575 0.000000 0.990464 5.951568 4.101297 4.712799 5.149530 5.689174 2.741642 2.025577 7.013826 5.047946 6.063456 6.051896 5.080378 3.065049 2.620457 2.387728 2.875850 6.993438 7.730901 7.581387 0.000000 1.8488459 0.9428907 0.6787014 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2946 LenP2D= 10466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.775928018989 -456.838026685562 -0.062098666574 -456.854785537027 -0.016758851465 -456.573592639516 0.281192897511 -456.989386655122 -0.415794015607 -457.004818447224 -0.015431792101 -457.008473869003 -0.003655421780 -457.008566887325 -0.000093018322 -457.008573758328 -0.000006871003 -457.008538505976 0.000035252352 -457.008538539162 -0.000000033186 -457.008538544656 -0.000000005494 -457.008538599547 -0.000000054891 -457.008538615483 -0.000000015936 -457.008538615958 -0.000000000475 -457.008538615960 -0.000000000002 -457.008538615968 -0.000000000008 -457.008538616 17 4.554131699442e+02 -2.019383182097e+03 6.314579187252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22518298. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39453541e-01 1.05343897e+00 2.28831668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014532827 0.021999231 -0.001021218 0.098814875 -0.063386151 -0.003120281 0.002498616 0.049748514 0.021066934 -0.107574741 0.023185502 -0.005951866 0.003251279 -0.009032220 0.003566150 -0.000997600 0.000518228 -0.006614250 0.003665806 -0.009466330 0.001261980 0.008318761 0.004925811 -0.000309672 0.005599521 0.002709638 -0.002519256 -0.002581480 -0.001730625 -0.003003324 -0.004755601 0.001980884 -0.004183906 -0.000498301 -0.000023938 0.002311103 0.006931068 -0.001734555 0.003297616 0.002472453 -0.003094120 -0.006221785 0.006139767 -0.000823343 -0.003347481 0.004590003 -0.006534829 -0.000661353 -0.006264797 -0.008538096 0.001938685 -0.001826741 0.004628294 0.004522493 0.003328294 -0.004239178 0.002480439 0.002038763 0.002183031 -0.004352045 -0.008617119 -0.003275749 0.000861037 0.107574741 0.022024474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.027408560303 -457.027528161605 -0.000119601302 -457.027487758800 0.000040402805 -457.027527391371 -0.000039632571 -457.027530714133 -0.000003322762 -457.027495125685 0.000035588448 -457.027495219727 -0.000000094042 -457.027495180756 0.000000038971 -457.027495224069 -0.000000043313 -457.027495229990 -0.000000005921 -457.027495230472 -0.000000000482 -457.027495230503 -0.000000000032 -457.027495230514 -0.000000000010 -457.027495231 13 4.549399654981e+02 -2.002991929610e+03 6.236079868200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22516347. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.777513 -18.771827 -14.106013 -14.069290 -9.963080 -9.953099 -9.946518 -9.907790 -9.894268 -1.034899 -0.944490 -0.879809 -0.730010 -0.702416 -0.657962 -0.605298 -0.557488 -0.519487 -0.475734 -0.463080 -0.453220 -0.416319 -0.414159 -0.408681 -0.374426 -0.367884 -0.358048 -0.349195 -0.331601 -0.316436 -0.315408 -0.300236 -0.293361 -0.246221 -0.222145 -0.183642 -0.089212 0.018257 0.066780 0.073025 0.088613 0.095570 0.099079 0.116570 0.120639 0.125554 0.141488 0.155152 0.159903 0.165860 0.170971 0.183872 0.193452 0.204164 0.212032 0.234097 0.235522 0.257290 0.262718 0.267963 0.281738 0.287362 0.320451 0.329110 0.332273 0.363537 0.374331 0.394420 0.395109 0.423774 0.454713 0.468166 0.488441 0.521969 0.554078 0.637047 0.662671 0.679325 0.693671 0.722690 0.740845 0.754100 0.805071 0.839649 0.856006 0.877548 0.889977 0.949276 0.964604 1.000275 1.009169 1.038423 1.054926 1.067088 1.094768 1.102920 1.115125 1.137140 1.195046 1.230072 1.302372 1.356706 1.412152 1.608611 1.656387 22.435793 22.491542 22.570301 22.604328 22.648853 31.306950 31.445373 41.461220 41.489245 29.119053 29.117494 22.049592 22.045590 15.960004 15.957413 15.958350 15.958486 15.957797 2.431975 2.538622 2.187153 1.443987 1.833166 1.619352 1.739310 1.451627 1.522550 1.384453 1.385706 1.828153 1.378022 1.184299 1.579394 1.167051 1.459795 1.330027 1.320491 1.455552 1.508266 1.642986 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85948 0.94857 0.90668 0.95228 1.13108 1.34883 0.20549 0.40215 0.54427 1.13271 0.85895 0.98658 0.93026 1.02282 1.25573 1.02292 0.25116 0.42668 0.39349 1.15943 0.83083 0.84830 0.67945 0.96580 0.91895 1.12239 0.11177 0.02793 0.39634 1.16050 0.82961 0.96145 0.84428 1.04566 0.85261 0.78651 0.12218 0.11567 0.24201 1.17432 0.81427 0.73573 0.62519 0.81384 0.91028 0.91099 0.06024 0.17662 0.14279 1.17430 0.81430 0.72739 0.60458 0.86745 0.92187 0.86652 0.07034 0.16952 0.12336 1.17433 0.81423 0.74050 0.61499 0.79492 0.92524 0.92120 0.11833 0.13943 0.13788 1.17443 0.81429 0.74768 0.59271 0.75777 0.90888 0.91201 0.08859 0.17027 0.13471 1.17425 0.81441 0.72451 0.68544 0.87685 0.90787 0.91939 0.14704 0.19982 0.22211 0.51286 0.27691 0.50548 0.24818 0.51096 0.24804 0.51501 0.28728 0.50997 0.25456 0.50919 0.25595 0.51261 0.27802 0.51751 0.26026 0.51038 0.28278 0.50972 0.27002 0.51018 0.26322 0.48918 0.16960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.431187 -0.281307 -0.061174 0.039515 -0.364269 -0.339639 -0.381049 -0.301340 -0.671679 0.210230 0.246338 0.240994 0.197706 0.235475 0.234860 0.209374 0.222228 0.206844 0.220259 0.226599 0.341221 0.00000 -2.28834454e-01 1.00466999e+00 8.58030361e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5816 2.5536 0.2181 2.6281 -50.4449 -71.1672 -53.3828 9.1371 0.4737 1.7727 7.8867 -12.8355 4.9488 9.1371 0.4737 1.7727 -42.2734 -12.7904 -4.0048 6.8680 -23.5318 -5.9085 -6.0658 -10.2743 0.9881 -3.2950 -1168.1777 -746.8458 -183.1425 85.2719 -12.1569 109.7425 73.4580 -32.4563 60.9260 -402.0252 -242.7797 -137.4941 23.8337 -24.1497 16.9127 0 -457.0274952 5.805E-9 3.302E-5 5.8635844,-9.5429036,3.6793192,6.7931994,0.3521812,1.3179361 C01 [X(C5H12N2O2)] -0.2288345 1.00467 0.085803 @ -0.000024470 0.000013922 -0.000009839 -0.000098850 -0.000003308 -0.000007196 -0.000013329 0.000131430 0.000009720 0.000143015 -0.000099309 0.000022758 -0.000036837 -0.000033123 0.000030754 0.000020520 0.000009300 -0.000027213 0.000001826 -0.000016150 -0.000008303 0.000039941 -0.000016760 -0.000019337 -0.000005436 0.000012431 -0.000003352 0.000006781 0.000003482 0.000001172 0.000006308 0.000020171 0.000006157 0.000000589 0.000002221 0.000006176 -0.000009343 0.000004763 0.000001862 0.000007128 -0.000004203 -0.000004342 -0.000016164 0.000004743 0.000006978 -0.000011004 -0.000013862 0.000009729 -0.000005500 -0.000005545 0.000004388 -0.000000775 0.000001722 -0.000014724 -0.000001448 0.000007129 -0.000000210 -0.000002008 -0.000004901 -0.000007637 -0.000000942 -0.000014152 0.000002459 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189302 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6620.inp" -scrdir="/scratch/" chk=000189302-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 000189302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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| 0.000143 0.000049 0.036348 0.012520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.422298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.4164413361 114 264 114 36 36 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 21 21 21 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 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831117 0.000000 3.798272 2.249345 0.000000 4.661254 1.289221 1.388296 0.000000 4.612275 2.700983 1.481016 2.508257 0.000000 5.072125 3.236877 2.542580 3.310126 1.549603 0.000000 2.480717 3.569644 1.470654 2.412170 2.594852 3.562972 0.000000 1.466263 4.512540 2.523802 3.443733 3.308605 3.676882 1.549545 0.000000 6.294373 4.363586 3.887288 4.668085 2.546567 1.543366 4.886526 5.000198 0.000000 4.389721 3.725144 2.098986 3.356229 1.105327 2.197655 2.659586 3.306716 2.803846 0.000000 5.601643 2.417655 2.092260 2.648669 1.107317 2.173015 3.376094 4.322731 2.763660 1.799286 0.000000 5.570556 2.709811 2.769633 3.059218 2.171709 1.104728 3.961270 4.112827 2.184910 3.095938 2.501098 0.000000 4.394626 3.932806 2.810946 3.716723 2.188890 1.106992 3.420404 3.069166 2.184786 2.545918 3.092372 1.782440 0.000000 2.680822 4.260249 2.121637 3.206240 2.822152 3.998269 1.106099 2.173647 5.090268 2.466868 3.523188 4.603277 3.906897 0.000000 2.769203 3.671196 2.073604 2.391143 3.452665 4.445590 1.105656 2.188613 5.835575 3.650267 4.049695 4.648391 4.353920 1.793688 0.000000 2.146509 4.328474 2.779339 3.334397 3.667202 3.734272 2.191654 1.109858 5.170163 3.954631 4.632970 3.892160 3.084065 3.095394 2.532470 0.000000 2.041240 4.843944 2.823045 3.966228 3.087758 3.198045 2.200233 1.102306 4.318007 2.903732 4.185168 3.847305 2.425425 2.527310 3.109145 1.797296 0.000000 6.184255 5.092108 4.206822 5.215058 2.808996 2.203125 4.973318 5.047611 1.106595 2.612549 3.129198 3.112863 2.558611 4.954723 6.008816 5.423098 4.230923 0.000000 7.071934 4.221862 4.188359 4.773103 2.811328 2.196979 5.369205 5.743632 1.105689 3.174319 2.570656 2.536243 3.108665 5.537118 6.234010 5.914380 5.179841 1.788663 0.000000 6.848555 5.048817 4.722962 5.411589 3.513378 2.194995 5.680091 5.564168 1.104433 3.816657 3.779921 2.538356 2.523590 5.979563 6.617161 5.587291 4.822487 1.786286 1.784576 0.000000 0.990464 5.951569 4.101297 4.712800 5.149531 5.689174 2.741642 2.025577 7.013826 5.047946 6.063456 6.051897 5.080378 3.065049 2.620457 2.387729 2.875850 6.993438 7.730901 7.581388 0.000000 C5H12N2O2 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 0 120.06569999999999 AuxInfo=1/0/N:9,6,5,7,8,4,3,1,2/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s3;s1s7;s6;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8488458 0.9428905 0.6787013 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= 3081 NPrTT= 15450 LenC2= 2946 LenP2D= 10466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.779154389862 -456.821164979368 -0.042010589505 -456.799915176736 0.021249802631 -456.518366964444 0.281548212292 -456.518324439643 0.000042524801 -456.398240050258 0.120084389385 -456.780922095115 -0.382682044856 -456.735617559318 0.045304535796 -457.020166752724 -0.284549193406 -457.023342293807 -0.003175541083 -457.027466779441 -0.004124485634 -457.027488412097 -0.000021632656 -457.027492462726 -0.000004050630 -457.027492794503 -0.000000331777 -457.027492820987 -0.000000026484 -457.027492821852 -0.000000000864 -457.027492822051 -0.000000000199 -457.027492822053 -0.000000000002 -457.027492822 18 4.549400735432e+02 -2.002992106288e+03 6.236080985861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22516539. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22513312. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 1.23D+02 6.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.50D+02 2.88D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 6.49D-01 1.23D-01. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.49D-04 2.08D-03. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 9.78D-09 1.33D-05. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 5.06D-13 8.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.53D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.560 -3.886 82.532 3.183 -5.531 59.380 155.363 -34.981 157.807 16.772 -26.250 99.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.800S 2017-10-24T15:05:23.000+02:00 -18.77751 -18.77182 -14.10600 -14.06927 -9.96308 -9.95310 -9.94651 -9.90779 -9.89427 -1.03489 -0.94449 -0.87980 -0.73001 -0.70242 -0.65796 -0.60530 -0.55749 -0.51948 -0.47573 -0.46308 -0.45322 -0.41632 -0.41416 -0.40868 -0.37443 -0.36788 -0.35805 -0.34920 -0.33160 -0.31643 -0.31541 -0.30024 -0.29336 -0.24622 -0.22214 -0.18364 -0.08921 0.01826 0.06678 0.07302 0.08862 0.09558 0.09911 0.11658 0.12064 0.12556 0.14149 0.15516 0.15991 0.16586 0.17097 0.18387 0.19344 0.20416 0.21204 0.23410 0.23552 0.25729 0.26275 0.26797 0.28174 0.28737 0.32047 0.32912 0.33226 0.36355 0.37433 0.39442 0.39511 0.42376 0.45470 0.46817 0.48844 0.52194 0.55408 0.63705 0.66266 0.67936 0.69368 0.72269 0.74089 0.75411 0.80507 0.83965 0.85601 0.87755 0.88996 0.94928 0.96460 1.00028 1.00917 1.03842 1.05493 1.06709 1.09477 1.10292 1.11512 1.13714 1.19505 1.23007 1.30237 1.35671 1.41216 1.60861 1.65639 22.43580 22.49155 22.57031 22.60434 22.64886 31.30696 31.44539 41.46122 41.48925 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 O O N N C C C C C H H H H H H H H H H H H -0.431188 -0.281312 -0.061153 0.039493 -0.364269 -0.339653 -0.381016 -0.301337 -0.671704 0.210230 0.246342 0.241003 0.197692 0.235467 0.234852 0.209367 0.222222 0.206857 0.220270 0.226615 0.341222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.089966 -0.281312 -0.061153 0.039493 0.092304 0.099042 0.089302 0.130252 -0.017963 0.00000 4.12139623e-01 -8.92868002e-01 3.19677759e-01 9.25598617e+01 -3.88625699e+00 8.25322470e+01 3.18337865e+00 -5.53099161e+00 5.93798827e+01 -10.3459 -6.8764 -0.0010 -0.0009 -0.0009 10.5923 56.1432 69.5648 86.6634 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 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 56.0078 69.5308 86.5977 99.6483 110.2370 214.7334 230.9794 278.9424 296.0213 320.3136 330.3696 383.5240 404.1684 486.2354 681.5302 748.3866 796.9783 829.2897 870.1610 906.6718 963.0247 992.4452 1035.9802 1048.9632 1058.9103 1105.0871 1110.3955 1207.2590 1237.2988 1272.8929 1287.4061 1298.0456 1310.2907 1330.5999 1338.3301 1353.5637 1363.1864 1380.7280 1396.3323 1437.8294 1454.2875 1475.2463 1479.0962 1481.0487 1485.9812 2977.8970 2978.6855 2990.3608 3000.1950 3002.6492 3046.6840 3062.0275 3065.0719 3082.9365 3084.9507 3091.9792 3565.4464 3.2166 3.5706 2.0202 1.9465 4.9904 3.3328 1.1540 2.9534 2.7007 2.4313 1.7580 3.0734 4.7864 5.5361 2.6972 1.3119 1.1710 2.8818 1.4267 2.3267 3.3813 3.5079 4.0467 3.0102 1.4786 2.1402 1.4055 1.8212 2.4303 1.3043 1.3233 1.2890 1.2940 3.2264 1.3396 1.3088 1.4935 1.2744 1.2072 1.0978 1.0815 1.0585 1.0789 1.0429 1.0766 1.0620 1.0406 1.0596 1.0598 1.0599 1.0983 1.1012 1.1021 1.0995 1.1026 1.1017 1.0664 0.0059 0.0102 0.0089 0.0114 0.0357 0.0905 0.0363 0.1354 0.1394 0.1470 0.1130 0.2664 0.4607 0.7712 0.7381 0.4329 0.4382 1.1677 0.6365 1.1269 1.8476 2.0357 2.5589 1.9515 0.9768 1.5399 1.0210 1.5639 2.1921 1.2451 1.2922 1.2797 1.3090 3.3656 1.4137 1.4127 1.6352 1.4314 1.3868 1.3372 1.3476 1.3572 1.3906 1.3478 1.4007 5.5485 5.4397 5.5827 5.6205 5.6301 6.0066 6.0834 6.1005 6.1569 6.1826 6.2056 7.9875 6.0944 2.5375 3.7245 1.9171 7.7975 0.0294 0.1388 2.1340 6.6030 80.7341 93.8807 1.8125 1.3236 7.3077 1.7943 14.6096 14.2016 12.6711 10.8820 17.9974 38.4557 176.4562 4.0149 0.8908 50.1355 4.0927 22.4180 3.1820 24.5548 2.2687 19.2357 2.0163 10.5661 119.8998 0.1011 2.0298 3.0049 10.8685 10.7846 11.9028 12.4675 3.0707 5.5952 11.3821 18.0538 32.2281 29.7002 4.9859 31.7388 61.6466 1.9548 3.0739 1.2065 43.3525 48.6267 40.8010 10.4902 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.13 -0.08 0.08 -0.07 -0.12 -0.01 -0.07 0.07 0.06 -0.10 -0.01 -0.06 -0.02 0.05 -0.05 -0.03 0.05 -0.03 -0.10 0.13 0.07 0.13 -0.07 -0.15 0.10 0.02 -0.12 -0.01 0.08 -0.06 0.03 -0.01 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