Gaussian 09 GINC-KIMIK2026 CBGUSER 000149768 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6968.inp" -scrdir="/scratch/" chk=000149768.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 9 18 10 19 11 20 6 16 17 6 7 8 12 13 10 14 9 15 11 11 1.3623 0.973 1.3623 0.9726 1.3635 0.973 1.4639 1.0191 1.0193 1.4914 1.3949 1.3949 1.0965 1.0964 1.3948 1.0876 1.3949 1.0873 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 6 6 16 6 6 7 4 4 4 5 5 12 5 5 10 5 5 9 1 1 8 2 2 7 3 3 9 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 20 16 17 17 7 8 8 5 12 13 12 13 13 10 14 14 9 15 15 8 11 11 7 11 11 9 10 10 108.3146 109.0463 108.3899 109.8433 109.8321 106.5658 120.0029 120.0077 119.9894 112.3872 108.9941 109.005 110.2755 110.2938 105.6503 120.0109 119.9456 120.0435 119.9997 120.3547 119.6455 119.4034 120.5919 120.0047 119.4098 120.5936 119.9966 119.9964 120.0049 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 20 20 16 16 16 17 17 17 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 1 1 8 8 2 2 7 7 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 10 10 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 8 11 7 11 9 10 5 12 13 5 12 13 4 12 13 4 12 13 10 14 10 14 9 15 9 15 2 11 2 11 1 11 1 11 3 10 3 10 3 9 3 9 179.9901 0.0031 -0.0067 -179.9803 179.9984 -0.015 58.4429 -64.1147 -178.9684 -58.4533 178.9891 64.1353 90.0092 -148.1594 -31.8494 -89.99 31.8414 148.1514 -179.9927 -0.0923 0.0065 179.9069 179.998 0.0867 -0.0012 -179.9125 -179.975 -0.0012 0.1247 -179.9015 -179.9965 -0.0094 -0.0846 179.9026 -0.0117 -179.9983 -179.9987 0.0147 -0.0225 179.9641 -179.996 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3399 LenP2D= 12131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.60D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00299 0.01613 0.01783 0.01965 0.02156 0.02157 0.02159 0.02161 0.02163 0.02165 0.02171 0.02189 0.02231 0.02759 0.04794 0.06580 0.10343 0.13477 0.15603 0.15891 0.16008 0.16032 0.16118 0.16636 0.18220 0.22628 0.22783 0.23397 0.24583 0.24794 0.25016 0.25446 0.25869 0.30836 0.34077 0.34211 0.34901 0.35139 0.35372 0.42286 0.42805 0.43673 0.44489 0.45157 0.46287 0.46534 0.48678 0.50530 0.52397 0.52660 0.52827 0.52944 0.56194 RFO step: Lambda=-8.10399576D-09. 1 2 0.00023253 0.00000012 0.00000011 0.00000003 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 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 2.64255 1.87755 2.67644 1.86438 2.66136 1.87276 2.80398 1.93918 1.93967 2.89749 2.68227 2.67913 2.08952 2.09029 2.66655 2.07480 2.66292 2.06936 2.67261 2.66041 1.90184 1.94864 1.90827 1.97815 1.97512 1.93278 2.09801 2.09597 2.08864 2.01545 1.87180 1.88147 1.91644 1.91127 1.86089 2.08729 2.09408 2.10181 2.09937 2.11455 2.06924 2.10035 2.08924 2.09357 2.19069 1.98638 2.10610 2.04624 2.14557 2.09135 -3.12953 0.00492 0.01361 -3.12272 -3.12969 0.00505 1.18694 -0.95534 -2.95324 -1.03255 3.10835 1.11045 1.78118 -2.38361 -0.34593 -1.32424 0.79415 2.83184 -3.09567 0.04957 0.00991 -3.12804 3.09566 -0.05351 -0.00995 3.12406 -3.13954 -0.00355 -0.00160 3.13439 3.13799 0.00356 0.00379 -3.13064 0.00334 -3.13161 3.13782 0.00286 -0.00082 3.13375 -3.13743 -0.00286 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00000 -0.00006 -0.00001 -0.00012 0.00000 0.00000 0.00007 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00010 0.00010 0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00006 0.00005 -0.00075 -0.00066 0.00001 0.00000 -0.00053 -0.00056 -0.00057 -0.00074 -0.00077 -0.00078 0.00002 0.00010 0.00006 0.00014 0.00022 0.00018 0.00012 0.00016 0.00000 0.00004 -0.00012 -0.00017 0.00000 -0.00005 0.00011 0.00001 0.00007 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00009 -0.00011 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00003 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00002 -0.00047 -0.00045 0.00005 0.00005 0.00000 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00022 0.00019 0.00015 0.00009 0.00006 0.00003 -0.00002 -0.00006 0.00010 0.00006 0.00004 0.00009 -0.00008 -0.00004 -0.00004 -0.00006 0.00000 -0.00002 0.00007 0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 -0.00007 -0.00002 -0.00013 -0.00001 -0.00002 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00005 0.00005 0.00001 0.00011 0.00009 0.00005 0.00005 -0.00003 -0.00002 0.00004 0.00006 0.00003 -0.00006 -0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00006 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00007 -0.00122 -0.00111 0.00007 0.00005 -0.00053 -0.00052 -0.00054 -0.00078 -0.00077 -0.00078 0.00024 0.00029 0.00021 0.00023 0.00029 0.00020 0.00010 0.00010 0.00010 0.00010 -0.00007 -0.00008 -0.00008 -0.00009 0.00007 -0.00005 0.00007 -0.00005 0.00005 0.00000 0.00006 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00011 -0.00013 0.00000 -0.00002 2.64252 1.87754 2.67638 1.86438 2.66129 1.87274 2.80385 1.93917 1.93965 2.89758 2.68226 2.67914 2.08953 2.09030 2.66658 2.07482 2.66293 2.06937 2.67263 2.66044 1.90189 1.94869 1.90828 1.97826 1.97522 1.93283 2.09807 2.09594 2.08862 2.01549 1.87186 1.88150 1.91638 1.91123 1.86087 2.08731 2.09411 2.10175 2.09938 2.11459 2.06919 2.10032 2.08926 2.09358 2.19069 1.98638 2.10610 2.04623 2.14561 2.09133 -3.12951 0.00498 0.01238 -3.12383 -3.12962 0.00510 1.18641 -0.95586 -2.95378 -1.03333 3.10758 1.10967 1.78142 -2.38332 -0.34572 -1.32401 0.79444 2.83204 -3.09557 0.04966 0.01001 -3.12794 3.09559 -0.05359 -0.01003 3.12397 -3.13947 -0.00360 -0.00154 3.13433 3.13805 0.00357 0.00385 -3.13063 0.00332 -3.13162 3.13785 0.00291 -0.00092 3.13362 -3.13743 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001142 0.000233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410528e-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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 9 18 10 19 11 20 6 16 17 6 7 8 12 13 10 14 9 15 11 11 1.3984 0.9936 1.4163 0.9866 1.4083 0.991 1.4838 1.0262 1.0264 1.5333 1.4194 1.4177 1.1057 1.1061 1.4111 1.0979 1.4092 1.0951 1.4143 1.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 6 6 16 6 6 7 4 4 4 5 5 12 5 5 10 5 5 9 1 1 8 2 2 7 3 3 9 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 20 16 17 17 7 8 8 5 12 13 12 13 13 10 14 14 9 15 15 8 11 11 7 11 11 9 10 10 108.9675 111.6487 109.3359 113.3397 113.1661 110.74 120.2074 120.0901 119.6703 115.477 107.2462 107.8003 109.804 109.5077 106.6211 119.5929 119.982 120.4247 120.2851 121.1547 118.5588 120.3413 119.7047 119.9528 125.5174 113.8112 120.6707 117.2409 122.9324 119.8255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 20 20 16 16 16 17 17 17 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 1 1 8 8 2 2 7 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 10 10 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 8 11 7 11 9 10 5 12 13 5 12 13 4 12 13 4 12 13 10 14 10 14 9 15 9 15 2 11 2 11 1 11 1 11 3 10 3 10 3 9 3 -179.309 0.2816 0.7795 -178.9187 -179.3179 0.2893 68.0069 -54.7369 -169.2082 -59.1607 178.0955 63.6242 102.0541 -136.5708 -19.8201 -75.8736 45.5016 162.2523 -177.3688 2.8399 0.5676 -179.2237 177.3685 -3.0659 -0.5703 178.9953 -179.8823 -0.2033 -0.092 179.5871 179.7937 0.2041 0.217 -179.3726 0.1917 -179.4283 179.7839 0.164 -0.0469 179.5505 -179.7613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.789500 0.000000 2.769768 2.770084 0.000000 5.541240 5.541380 6.348189 0.000000 3.655121 3.655102 4.153342 2.455681 0.000000 4.880687 4.880540 5.644711 1.463940 1.491369 0.000000 4.151880 2.380683 3.660821 3.291617 1.394858 2.500049 0.000000 2.380702 4.152011 3.660812 3.291568 1.394932 2.500172 2.415900 0.000000 1.362338 3.664255 2.388721 4.521294 2.416079 3.781950 2.789592 1.394920 0.000000 3.664287 1.362313 2.388926 4.521278 2.416076 3.781859 1.394833 2.789746 2.415900 0.000000 2.394869 2.394971 1.363477 5.024484 2.789865 4.281234 2.415929 2.416001 1.394771 1.394889 0.000000 4.906222 5.695488 6.111908 2.095307 2.135377 1.096493 3.350656 2.646835 4.014781 4.509946 4.773405 0.000000 5.695726 4.906269 6.112123 2.095387 2.135550 1.096416 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0.11867 0.16378 -0.01225 -0.14729 0.00770 -0.33168 -0.00272 -0.09856 0.09634 0.02061 -0.36616 -0.25287 -0.18019 0.06865 0.28173 0.16444 -0.19864 0.16543 0.00722 -0.03639 -0.00065 -0.38512 0.64419 0.57816 0.22369 -0.04075 0.67975 -1.42090 -0.15970 -0.32214 -0.03513 -0.47899 0.09854 -0.22147 0.98998 -0.01285 -0.85759 -0.44812 -0.34734 -0.70200 -0.83976 -0.12105 0.29616 0.02720 0.02705 -0.24309 0.30748 0.20474 -0.01054 -0.01924 -0.04997 0.02225 0.03615 -0.05016 -0.01196 0.00047 0.00942 -0.00887 -0.01022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85949 0.94757 0.88590 1.05057 1.12475 1.30830 0.23062 0.36517 0.51594 1.13217 0.85961 0.93755 0.88291 1.18507 0.99046 1.32508 0.41214 0.20969 0.52960 1.13217 0.85960 0.93777 0.88602 1.04431 1.13146 1.32381 0.28101 0.33696 0.52559 1.15942 0.83098 0.85186 0.75215 1.19287 0.95106 0.91326 0.56526 0.12408 0.15494 1.17435 0.81397 0.75983 0.32513 0.92105 0.91805 0.77493 -0.16975 -0.28913 0.20806 1.17423 0.81420 0.72895 0.68049 0.86660 0.97108 0.83817 0.09994 0.31734 0.10427 1.17422 0.81407 0.73685 0.55490 0.90004 0.92994 0.84788 0.13377 0.25704 0.29950 1.17425 0.81406 0.74256 0.54554 0.90231 0.94190 0.82331 0.16050 0.18610 0.26311 1.17432 0.81395 0.77456 0.25216 0.93777 0.80836 0.84030 -0.03074 0.00130 0.19697 1.17427 0.81397 0.76854 0.24912 0.92855 0.81053 0.85850 -0.02868 -0.06057 0.20708 1.17418 0.81402 0.76064 0.27524 0.76800 0.95636 0.90476 0.02522 0.13612 0.22270 0.51882 0.25513 0.51966 0.26353 0.51868 0.25773 0.51466 0.22321 0.50949 0.22734 0.51060 0.23308 0.48522 0.13470 0.48555 0.13779 0.47916 0.12521 1.3078 3.1848 -0.4100 3.4671 -72.2309 -57.2423 -65.1365 0.3367 -0.8667 0.3814 -7.3610 7.6276 -0.2666 0.3367 -0.8667 0.3814 105.0061 40.6213 -3.8022 -2.5463 -6.0294 4.6609 -1.7133 -1.3073 -0.0422 0.5460 -1840.8122 -642.1127 -120.4337 1.8222 -52.3720 0.8720 4.9947 11.1968 -0.3998 -326.9522 -257.6007 -143.6229 -0.6687 -0.6548 0.3263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.796521 0.000000 2.752119 2.747618 0.000000 5.563697 5.901854 6.510858 0.000000 3.731221 3.783009 4.237517 2.551448 0.000000 4.992458 5.073107 5.769814 1.483802 1.533285 0.000000 4.229393 2.513795 3.756377 3.508907 1.419395 2.560392 0.000000 2.435570 4.229146 3.707758 3.287073 1.417736 2.557469 2.452936 0.000000 1.398376 3.682750 2.409772 4.557641 2.451672 3.854765 2.831064 1.409156 0.000000 3.716907 1.416311 2.474093 4.716915 2.446222 3.853365 1.411078 2.818056 2.441871 0.000000 2.432216 2.365989 1.408330 5.149438 2.830260 4.362817 2.449451 2.444590 1.414285 1.407826 0.000000 5.091794 5.828538 6.240929 2.096937 2.173109 1.105725 3.363870 2.766905 4.135732 4.552304 4.865241 0.000000 5.852033 5.069469 6.247963 2.104442 2.169609 1.106132 2.651986 3.443575 4.611212 4.054087 4.854642 1.773657 0.000000 5.327285 2.797484 4.652557 3.655870 2.185796 2.765488 1.097936 3.448597 3.928978 2.183054 3.444664 3.656629 2.412851 0.000000 2.650404 5.322607 4.567608 3.290964 2.194428 2.781057 3.453937 1.095061 2.158768 3.912840 3.427387 2.642375 3.812736 4.365820 0.000000 5.213291 6.348046 6.537840 1.026168 2.885974 2.112148 4.035843 3.167083 4.421551 5.074970 5.238477 2.402985 2.985403 4.400144 2.892681 0.000000 5.830285 5.609078 6.440304 1.026429 2.820493 2.110339 3.425125 3.668933 4.755051 4.567716 5.130724 2.984241 2.463853 3.443642 3.883053 1.688957 0.000000 0.993559 4.677047 2.212324 6.385560 4.412519 5.784500 4.644360 3.250744 1.961069 3.841014 2.439299 5.959944 6.568136 5.723453 3.613381 6.088922 6.557657 0.000000 5.642538 0.986589 3.731831 5.912148 4.012771 5.091061 2.610370 4.740431 4.431446 2.002568 3.221450 5.911304 4.880612 2.481211 5.827930 6.496979 5.551268 5.604349 0.000000 3.734717 2.241308 0.991021 6.969638 4.687285 6.201177 3.916447 4.413448 3.238785 2.513944 1.972246 6.764926 6.532271 4.640617 5.361911 7.112915 6.800491 3.191162 3.203609 0.000000 1.6539648 0.7826461 0.5552968 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3381 LenP2D= 12011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.22D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.637122553674 -551.681300877014 -0.044178323340 -551.837935759459 -0.156634882444 -551.850770171968 -0.012834412509 -551.857389023452 -0.006618851484 -551.858529473994 -0.001140450542 -551.858543142411 -0.000013668418 -551.858546868188 -0.000003725777 -551.858466192383 0.000080675805 -551.858466386788 -0.000000194405 -551.858466490474 -0.000000103686 -551.858466569835 -0.000000079362 -551.858466573573 -0.000000003738 -551.858466573877 -0.000000000303 -551.858466573934 -0.000000000058 -551.858466573934 0.000000000000 -551.858466574 16 5.502073623306e+02 -2.518163901848e+03 8.029625568130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14509532e-01 1.25298089e+00 -1.61304607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002400315 -0.022909713 -0.000268474 0.036357180 0.015683823 -0.004460488 0.030651046 -0.017292246 -0.003762416 -0.010203819 0.000287380 -0.007432410 -0.000167637 -0.000657539 0.008512355 -0.006901714 -0.000525860 0.010278638 -0.002859930 0.001153813 0.000107234 -0.002883194 -0.007713321 0.000105660 -0.013112491 0.004959333 0.000074639 -0.032433854 -0.015805327 0.002531163 -0.014207953 0.016331695 0.002005022 -0.002600815 -0.005231157 0.001515588 -0.003017995 0.005636567 0.001828586 -0.004060558 0.007147021 0.001653752 -0.000410517 -0.005419703 0.001200671 -0.002106759 -0.010354553 -0.005277438 -0.002084218 0.010042453 -0.005475062 0.019602181 -0.001932716 -0.002325944 -0.003202940 0.013350002 0.000519450 0.011243673 0.013250047 -0.001330527 0.036357180 0.010919529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.873269350009 -551.873304230324 -0.000034880314 -551.873303950219 0.000000280105 -551.873205579714 0.000098370505 -551.873205679137 -0.000000099424 -551.873205747190 -0.000000068053 -551.873205849849 -0.000000102659 -551.873205850531 -0.000000000681 -551.873205850731 -0.000000000201 -551.873205850733 -0.000000000002 -551.873205850738 -0.000000000006 -551.873205851 11 5.493363780293e+02 -2.493706599849e+03 7.914438493703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -18.811482 -18.801919 -18.787962 -13.972350 -9.976289 -9.968346 -9.966173 -9.924391 -9.913832 -9.910108 -9.900578 -0.994521 -0.976399 -0.958391 -0.802934 -0.774529 -0.687457 -0.678985 -0.607993 -0.588226 -0.551930 -0.511254 -0.493524 -0.462734 -0.449899 -0.428328 -0.412846 -0.393058 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0.01948 -0.00716 -0.03258 -0.03155 -0.02571 0.07296 -0.04783 -0.03083 -0.02773 -0.00951 -0.04804 -0.00802 -0.02783 0.04934 0.02553 0.00318 -0.02196 0.06429 0.01064 -0.02717 0.01498 -0.00022 0.00051 0.00065 0.00026 0.00321 0.00138 0.47990 0.41385 -0.18848 0.19350 1.37672 -0.04646 -0.14004 -0.12815 -0.33846 0.00465 0.04166 -0.32306 0.35173 0.41566 -0.21328 0.13671 0.50706 -0.03263 -0.11564 -0.37538 0.07658 -0.06042 0.12291 0.39330 0.06686 -0.25560 0.24021 0.12271 -0.05695 0.03026 0.14149 -0.16980 0.02043 -0.10331 -0.02301 -0.35593 -0.15576 -0.29925 -0.10559 0.17979 0.00753 0.00174 -0.05218 -0.22269 0.09781 0.03007 -0.13149 0.50952 -0.00090 0.80984 -0.31980 0.24222 -0.13271 -1.58344 -0.32330 -0.31962 -0.14172 -0.34315 -0.14242 -0.59943 -0.73833 -0.06532 0.11454 -1.09386 -0.16030 0.20654 -0.80930 -0.05261 0.10904 0.03561 -0.02840 -0.26076 0.23953 -0.25648 -0.01313 -0.01315 -0.04849 0.01181 0.03882 -0.03289 -0.01963 0.00118 0.00187 -0.00913 -0.00844 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85945 0.94804 0.90053 1.03890 1.11127 1.30600 0.24482 0.37741 0.52279 1.13226 0.85954 0.94023 0.90175 1.15933 0.97952 1.32562 0.42778 0.22433 0.54052 1.13225 0.85954 0.94018 0.90246 1.01210 1.13189 1.32175 0.28586 0.35816 0.53417 1.15936 0.83114 0.84099 0.74607 1.18983 0.94909 0.92293 0.57109 0.14816 0.17879 1.17443 0.81403 0.75860 0.37432 0.90422 0.90057 0.76853 -0.16321 -0.29714 0.20810 1.17431 0.81424 0.72757 0.69190 0.84948 0.96018 0.82857 0.10628 0.29199 0.11680 1.17428 0.81413 0.73800 0.55667 0.88729 0.92548 0.83496 0.14091 0.22155 0.29675 1.17429 0.81409 0.74254 0.56130 0.89341 0.93591 0.81491 0.15745 0.16651 0.26149 1.17440 0.81399 0.77210 0.29983 0.92431 0.79520 0.82965 -0.04031 0.00286 0.20235 1.17438 0.81400 0.76665 0.29937 0.90363 0.79189 0.85549 -0.04008 -0.03586 0.21486 1.17428 0.81404 0.75895 0.32840 0.75025 0.94670 0.88767 0.01741 0.11883 0.22739 0.51408 0.26368 0.51605 0.27235 0.51252 0.25928 0.51109 0.23590 0.50306 0.22393 0.50303 0.23250 0.47315 0.14284 0.47923 0.14781 0.46877 0.13431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C H H H H H H H H H -0.441513 -0.490854 -0.478353 -0.537445 0.557554 -0.561312 -0.590000 -0.521903 0.225635 0.255658 -0.023911 0.222248 0.211605 0.228204 0.253010 0.273008 0.264474 0.384015 0.372962 0.396919 0.00000 3.67316149e-01 1.26688914e+00 -1.13050038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9336 3.2201 -0.2873 3.3650 -69.4829 -56.0598 -65.4337 2.3412 0.1457 1.0358 -5.8241 7.5990 -1.7749 2.3412 0.1457 1.0358 97.8517 44.5079 -4.3678 -0.5034 -7.2073 -0.4899 -4.2605 -2.0997 2.7153 0.0890 -1890.7019 -623.5426 -122.5829 -10.4160 -34.8162 8.4080 -6.0587 12.3943 -22.4645 -333.7202 -266.6230 -146.1102 -3.0565 1.3177 -5.3318 0 -551.8732059 6.004E-9 1.37E-5 -4.3300873,5.6496767,-1.3195894,1.7406608,0.1083024,0.7700779 C01 [X(C7H9N1O3)] 0.3673161 1.2668891 -0.11305 @ 0.000001266 0.000008575 0.000003278 -0.000023753 -0.000024165 0.000016495 -0.000015916 0.000005822 -0.000000178 0.000025889 -0.000003565 0.000020616 0.000016171 0.000014722 0.000003507 -0.000040975 -0.000010016 -0.000033974 -0.000014028 -0.000020791 0.000005722 -0.000000832 -0.000003894 0.000003144 0.000005238 -0.000011385 0.000003401 0.000024769 0.000041204 -0.000012980 0.000028360 0.000007964 -0.000007129 0.000003089 -0.000001051 0.000004724 0.000001618 0.000003135 0.000002453 0.000000147 0.000008296 -0.000001919 0.000005625 -0.000005244 0.000003643 -0.000002927 -0.000003742 0.000000987 -0.000006938 -0.000004819 0.000001355 -0.000002166 0.000000469 0.000004377 -0.000001084 0.000003551 -0.000017886 -0.000003553 -0.000005067 0.000000364 146.07979999999998 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149768 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000149768-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 000149768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000082 0.000027 0.008897 0.002808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.439351e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.0531497340 128 300 128 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.796522 0.000000 2.752120 2.747618 0.000000 5.563697 5.901853 6.510858 0.000000 3.731222 3.783009 4.237517 2.551448 0.000000 4.992458 5.073107 5.769814 1.483802 1.533285 0.000000 4.229393 2.513795 3.756377 3.508907 1.419395 2.560393 0.000000 2.435570 4.229146 3.707758 3.287073 1.417736 2.557468 2.452936 0.000000 1.398376 3.682751 2.409772 4.557642 2.451673 3.854765 2.831064 1.409156 0.000000 3.716906 1.416312 2.474092 4.716915 2.446222 3.853365 1.411078 2.818056 2.441871 0.000000 2.432217 2.365989 1.408330 5.149438 2.830261 4.362817 2.449450 2.444591 1.414285 1.407826 0.000000 5.091794 5.828538 6.240930 2.096938 2.173109 1.105725 3.363871 2.766906 4.135733 4.552304 4.865241 0.000000 5.852033 5.069469 6.247963 2.104443 2.169608 1.106132 2.651987 3.443574 4.611212 4.054087 4.854642 1.773657 0.000000 5.327285 2.797483 4.652557 3.655870 2.185796 2.765489 1.097936 3.448597 3.928978 2.183054 3.444664 3.656629 2.412851 0.000000 2.650404 5.322607 4.567608 3.290964 2.194428 2.781057 3.453938 1.095061 2.158768 3.912840 3.427387 2.642376 3.812736 4.365820 0.000000 5.213292 6.348046 6.537841 1.026168 2.885973 2.112148 4.035843 3.167083 4.421552 5.074970 5.238477 2.402985 2.985403 4.400144 2.892681 0.000000 5.830286 5.609078 6.440305 1.026429 2.820494 2.110339 3.425126 3.668933 4.755052 4.567717 5.130724 2.984242 2.463854 3.443643 3.883053 1.688957 0.000000 0.993559 4.677047 2.212325 6.385560 4.412519 5.784500 4.644360 3.250745 1.961069 3.841014 2.439299 5.959944 6.568136 5.723453 3.613381 6.088922 6.557657 0.000000 5.642539 0.986589 3.731831 5.912148 4.012771 5.091061 2.610370 4.740430 4.431446 2.002568 3.221449 5.911304 4.880612 2.481210 5.827930 6.496979 5.551268 5.604349 0.000000 3.734718 2.241308 0.991021 6.969637 4.687286 6.201177 3.916446 4.413448 3.238785 2.513943 1.972245 6.764926 6.532271 4.640616 5.361912 7.112915 6.800491 3.191162 3.203609 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:7,8,6,5,10,9,11,4,2,1,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:20OOONC3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s5;s1s8;s2s7;s3s9s10;s6;s6;s7;s8;s4;s4;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.6539646 0.7826460 0.5552968 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= 3570 NPrTT= 18403 LenC2= 3381 LenP2D= 12011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.22D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.668035514094 -551.699880006640 -0.031844492546 -551.852603046598 -0.152723039958 -551.865798169931 -0.013195123333 -551.872026798126 -0.006228628195 -551.873260961474 -0.001234163348 -551.873278845783 -0.000017884309 -551.873282833053 -0.000003987270 -551.873227805266 0.000055027787 -551.873227795397 0.000000009869 -551.873228002592 -0.000000207195 -551.873228029225 -0.000000026633 -551.873228033657 -0.000000004432 -551.873228033782 -0.000000000125 -551.873228033819 -0.000000000037 -551.873228033813 0.000000000006 -551.873228034 16 5.493363081187e+02 -2.493706504285e+03 7.914438183981e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.57D+02 8.71D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 7.10D+01 1.78D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 3.51D-01 6.03D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 2.17D-04 1.68D-03. 39 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.94D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.17D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 5.02D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 288 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.894 0.125 107.778 4.112 -0.043 50.220 233.719 2.129 224.058 14.275 -0.747 75.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.900S 2017-07-28T05:57:21.000+02:00 -18.81148 -18.80192 -18.78796 -13.97235 -9.97629 -9.96835 -9.96618 -9.92439 -9.91383 -9.91011 -9.90058 -0.99452 -0.97640 -0.95839 -0.80294 -0.77454 -0.68746 -0.67898 -0.60799 -0.58823 -0.55193 -0.51126 -0.49352 -0.46273 -0.44990 -0.42833 -0.41285 -0.39306 -0.38039 -0.36294 -0.35789 -0.33659 -0.33291 -0.32159 -0.31403 -0.30616 -0.30520 -0.27025 -0.19955 -0.18970 -0.17302 -0.02862 -0.02558 -0.00085 0.04145 0.06749 0.08404 0.09370 0.10637 0.11995 0.12418 0.14726 0.15318 0.16893 0.18486 0.18899 0.19280 0.20586 0.23163 0.25630 0.26925 0.28243 0.29821 0.30673 0.31175 0.33743 0.34046 0.34603 0.37059 0.38368 0.39019 0.40050 0.40478 0.40553 0.41892 0.43768 0.44594 0.49332 0.50557 0.50878 0.51322 0.52896 0.56942 0.58163 0.59135 0.63368 0.64675 0.65414 0.67855 0.71378 0.71997 0.73881 0.75809 0.77786 0.78180 0.85087 0.87010 0.87742 0.91458 0.94066 0.95499 0.97341 0.99242 0.99815 1.03250 1.08413 1.08765 1.10585 1.11178 1.11815 1.23338 1.26560 1.32206 1.42324 1.66866 1.74480 1.75405 22.24475 22.53868 22.56421 22.62292 22.65345 22.68704 22.78054 31.46247 41.49285 41.51358 41.52937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C H H H H H H H H H -0.441495 -0.490865 -0.478335 -0.537442 0.557547 -0.561293 -0.590136 -0.521859 0.225590 0.255828 -0.023961 0.222237 0.211605 0.228250 0.252971 0.273006 0.264474 0.384010 0.372951 0.396916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.057484 -0.117914 -0.081419 0.000038 0.557547 -0.127451 -0.361886 -0.268887 0.225590 0.255828 -0.023961 0.00000 4.27927664e-01 -1.23695784e+00 1.98235915e-01 1.25894108e+02 1.25496157e-01 1.07777584e+02 4.11194488e+00 -4.26995295e-02 5.02198243e+01 -4.1018 0.0004 0.0005 0.0009 7.1799 12.0718 31.9026 101.9083 159.2698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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