Gaussian 09 GINC-KIMIK2151 CBGUSER 000001663 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1198.inp" -scrdir="/scratch/" chk=000001663.chk nprocshared=12 mem=21GB #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 000001663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 8 20 3 5 17 18 19 5 6 7 11 12 8 13 9 14 10 10 15 16 1.361 0.9726 1.4253 1.464 1.0199 1.0198 1.0191 1.4911 1.3949 1.3949 1.099 1.0993 1.3948 1.0874 1.3948 1.0869 1.3948 1.3949 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 5 2 2 18 5 5 6 2 2 2 4 4 11 4 4 8 4 4 9 1 1 6 7 7 10 8 8 9 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 5 17 17 18 19 19 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 6 10 10 10 15 15 9 16 16 108.9041 108.0198 108.8738 109.6964 109.5337 108.8253 105.8368 120.0138 119.9904 119.9958 112.4004 110.0315 110.5552 108.9144 108.9266 105.7823 119.998 120.3913 119.6106 120.0024 120.7471 119.2504 120.0076 119.9897 120.0027 119.9962 119.9944 120.0095 120.0049 120.7196 119.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 5 5 17 17 3 3 3 17 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 1 1 6 6 7 7 15 15 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 10 18 19 18 19 4 11 12 4 11 12 2 11 12 2 11 12 8 13 8 13 9 14 9 14 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 16 -179.9874 -0.0114 68.77 -175.9603 -50.293 64.9768 -178.9697 59.4654 -57.0153 -60.4303 178.0047 61.5241 89.9746 -147.8255 -32.9003 -89.9991 32.2008 147.126 -179.9862 -0.0913 -0.0125 179.8824 179.9812 0.0871 0.0075 -179.8866 179.9806 0.0045 0.0848 -179.8912 0.0055 -179.9746 179.9011 -0.079 -179.9676 0.0117 0.0085 179.9877 -0.0135 -179.9931 179.9667 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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= 3240 NPrTT= 16530 LenC2= 3075 LenP2D= 11052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00495 0.00754 0.01020 0.01654 0.02143 0.02154 0.02157 0.02157 0.02159 0.02165 0.02168 0.02184 0.02262 0.02541 0.05269 0.06622 0.09847 0.12293 0.13222 0.15813 0.15914 0.15985 0.15994 0.16010 0.16293 0.16721 0.21675 0.22007 0.22789 0.23367 0.23562 0.24932 0.26081 0.33129 0.33830 0.33939 0.35092 0.35158 0.35182 0.35244 0.35740 0.41758 0.42345 0.42594 0.44077 0.44444 0.45030 0.46043 0.46510 0.47066 0.47723 0.51508 0.52820 RFO step: Lambda=-2.95629992D-08. 1 2 0.00102184 0.00000072 0.00000175 0.00000168 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 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 2.66267 1.86948 2.68509 2.80300 1.95278 1.94159 1.92730 2.88108 2.67028 2.68492 2.08982 2.11053 2.67103 2.06980 2.66588 2.06756 2.67346 2.67255 2.07091 2.07515 1.93080 1.98033 1.99949 1.95054 2.06206 1.98344 2.01757 2.09580 2.10250 2.08470 1.93752 1.85293 1.97043 1.93245 1.90894 1.85954 2.09606 2.11546 2.07166 2.09465 2.07268 2.11584 2.03534 2.14039 2.10744 2.10811 2.09344 2.08163 2.07535 2.10515 2.10268 -3.13777 -0.00160 1.44632 -2.38859 -0.82248 1.62580 3.04449 0.94320 -1.08794 -0.94553 -3.04682 1.20522 2.42114 -1.80857 0.23543 -0.74154 1.31194 -2.92725 3.10802 -0.03126 -0.01270 3.13120 -3.11254 0.03594 0.00811 -3.12660 -3.13814 0.00876 0.00120 -3.13509 0.00055 3.13906 3.13508 -0.00959 -3.13603 0.00169 -0.00007 3.13765 -0.00457 3.14089 3.14009 0.00236 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00005 0.00003 0.00014 0.00010 -0.00007 -0.00007 0.00005 0.00000 0.00005 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00024 0.00008 -0.00001 -0.00016 -0.00009 -0.00034 0.00002 -0.00004 0.00002 -0.00005 0.00010 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00011 -0.00017 0.00046 -0.00043 0.00063 -0.00026 0.00090 0.00093 0.00089 0.00079 0.00082 0.00077 -0.00081 -0.00075 -0.00078 -0.00075 -0.00069 -0.00072 0.00001 0.00015 -0.00006 0.00008 0.00004 -0.00015 0.00011 -0.00008 -0.00002 0.00004 -0.00015 -0.00010 -0.00014 -0.00006 0.00006 0.00014 -0.00001 0.00005 -0.00007 -0.00001 0.00012 0.00006 0.00004 -0.00002 -0.00001 0.00002 0.00008 -0.00001 0.00002 -0.00007 -0.00007 0.00009 0.00001 0.00007 0.00001 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00010 -0.00001 -0.00016 -0.00004 -0.00016 -0.00022 0.00010 -0.00003 0.00006 -0.00003 0.00005 0.00009 -0.00007 -0.00006 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00001 -0.00006 0.00004 -0.00003 0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00033 -0.00028 -0.00019 -0.00054 0.00003 -0.00031 0.00088 0.00087 0.00094 0.00060 0.00060 0.00066 0.00021 0.00031 0.00022 0.00014 0.00024 0.00016 0.00004 -0.00005 0.00010 0.00001 -0.00007 -0.00002 -0.00013 -0.00009 -0.00004 -0.00009 0.00004 -0.00001 0.00016 0.00005 0.00011 0.00000 0.00006 0.00001 0.00012 0.00006 -0.00016 -0.00010 -0.00004 0.00002 -0.00004 0.00002 0.00012 -0.00007 0.00005 0.00007 0.00003 0.00002 -0.00006 0.00013 0.00000 0.00006 0.00007 0.00001 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00010 -0.00025 -0.00008 -0.00005 -0.00031 -0.00031 -0.00023 -0.00001 0.00002 -0.00001 0.00000 0.00019 -0.00008 -0.00011 0.00008 -0.00008 0.00002 0.00006 -0.00008 -0.00003 -0.00009 0.00012 -0.00006 0.00008 -0.00001 0.00004 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00044 -0.00045 0.00027 -0.00097 0.00066 -0.00058 0.00178 0.00181 0.00183 0.00139 0.00141 0.00144 -0.00061 -0.00045 -0.00056 -0.00060 -0.00044 -0.00056 0.00005 0.00010 0.00004 0.00010 -0.00003 -0.00018 -0.00003 -0.00017 -0.00006 -0.00005 -0.00011 -0.00011 0.00002 -0.00001 0.00017 0.00013 0.00005 0.00006 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 2.66263 1.86950 2.68522 2.80293 1.95284 1.94167 1.92733 2.88110 2.67023 2.68505 2.08982 2.11060 2.67110 2.06981 2.66583 2.06756 2.67343 2.67257 2.07093 2.07515 1.93090 1.98008 1.99941 1.95049 2.06175 1.98313 2.01734 2.09579 2.10251 2.08469 1.93752 1.85311 1.97035 1.93233 1.90902 1.85946 2.09608 2.11552 2.07158 2.09462 2.07259 2.11595 2.03528 2.14047 2.10743 2.10815 2.09347 2.08156 2.07534 2.10514 2.10270 -3.13822 -0.00204 1.44659 -2.38956 -0.82182 1.62522 3.04628 0.94501 -1.08611 -0.94414 -3.04541 1.20666 2.42053 -1.80902 0.23487 -0.74214 1.31150 -2.92780 3.10807 -0.03116 -0.01266 3.13130 -3.11257 0.03577 0.00808 -3.12677 -3.13820 0.00870 0.00109 -3.13520 0.00057 3.13904 3.13525 -0.00946 -3.13598 0.00174 -0.00002 3.13770 -0.00460 3.14085 3.14009 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000012 0.003913 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.179590e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 8 20 3 5 17 18 19 5 6 7 11 12 8 13 9 14 10 10 15 16 1.409 0.9893 1.4209 1.4833 1.0334 1.0274 1.0199 1.5246 1.4131 1.4208 1.1059 1.1168 1.4135 1.0953 1.4107 1.0941 1.4147 1.4143 1.0959 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 5 2 2 18 5 5 6 2 2 2 4 4 11 4 4 8 4 4 9 1 1 6 7 7 10 8 8 9 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 5 17 17 18 19 19 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 6 10 10 10 15 15 9 16 16 110.6268 113.4644 114.5623 111.7577 118.1474 113.643 115.5985 120.0804 120.4641 119.4445 111.0118 106.1649 112.8975 110.721 109.374 106.5439 120.0956 121.2069 118.6974 120.0145 118.7557 121.2286 116.6165 122.6354 120.7474 120.7858 119.9456 119.2684 118.9087 120.6162 120.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 5 5 17 17 3 3 3 17 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 1 1 6 6 7 7 15 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 10 18 19 18 19 4 11 12 4 11 12 2 11 12 2 11 12 8 13 8 13 9 14 9 14 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 -179.7812 -0.0914 82.8682 -136.8558 -47.1247 93.1513 174.4366 54.0416 -62.3342 -54.1751 -174.57 69.0541 138.7209 -103.6233 13.4892 -42.4871 75.1687 -167.7188 178.0766 -1.7909 -0.7277 179.4048 -178.3352 2.0593 0.4644 -179.1411 -179.8022 0.5018 0.0686 -179.6275 0.0315 179.8548 179.627 -0.5497 -179.6815 0.0968 -0.0043 179.774 -0.2617 179.9597 179.9138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.547696 0.000000 6.789963 1.425340 0.000000 3.658558 2.455707 3.686577 0.000000 4.886724 1.463964 2.337900 1.491149 0.000000 2.386753 3.291557 4.507653 1.394935 2.500059 0.000000 4.150686 3.291450 4.520449 1.394919 2.499750 2.416033 0.000000 1.361035 4.521100 5.821416 2.415935 3.781644 1.394775 2.789651 0.000000 3.658389 4.521021 5.831332 2.415979 3.781476 2.789739 1.394781 2.415940 0.000000 2.386526 5.024227 6.382115 2.789638 4.280787 2.415843 2.415850 1.394762 1.394856 0.000000 5.685602 2.110234 2.585657 2.119822 1.098964 3.338165 2.624878 4.493023 3.991799 4.752110 0.000000 4.895343 2.117027 2.574035 2.120239 1.099313 2.628798 3.335892 3.994594 4.491617 4.752702 1.753105 0.000000 2.623126 3.368323 4.388428 2.159410 2.714024 1.087403 3.404119 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2.771344 2.168288 1.116845 2.622419 3.460049 4.031335 4.615845 4.857694 1.781492 0.000000 2.587983 4.023280 5.028420 2.190939 2.771450 1.095293 3.450150 2.164323 3.916114 3.439111 3.370814 2.388595 0.000000 5.321423 2.652426 3.864189 2.170578 2.743479 3.431262 1.094104 3.914304 2.188069 3.453206 2.998595 3.803140 4.347947 0.000000 4.641897 4.972259 6.304855 3.445647 4.731174 3.917011 2.175898 3.428282 1.095880 2.171756 5.067762 5.586878 5.011950 2.525058 0.000000 2.744512 6.173862 7.567337 3.943455 5.467700 3.454924 3.451371 2.188547 2.186607 1.098122 5.933054 5.934680 4.343987 4.363330 2.506975 0.000000 5.913067 1.033368 2.075446 2.677734 2.098650 3.721323 3.061169 4.766655 4.269444 5.004663 2.967525 2.562754 4.075093 2.891351 4.922449 6.023089 0.000000 7.567245 2.109966 1.027448 4.311260 2.932054 5.251421 5.022175 6.565603 6.381236 7.061836 3.232085 2.889997 5.201056 4.730374 7.080668 8.140888 2.449129 0.000000 8.061157 2.054607 1.019883 4.435622 3.230805 5.680981 4.686281 6.860100 6.062986 7.035362 3.248734 3.737805 5.928664 4.045345 6.543471 8.083092 2.637779 1.732428 0.000000 0.989285 6.798286 8.087222 4.430148 5.774169 3.241887 4.699910 1.986489 3.935569 2.534428 6.300932 5.800164 3.559922 5.782683 4.658489 2.378759 6.635986 8.429683 8.827796 0.000000 3.2093455 0.6600147 0.5606740 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= 119 119 119 119 119 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= 3240 NPrTT= 16530 LenC2= 3068 LenP2D= 10973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.626472369790 -456.684489561009 -0.058017191219 -456.801305767595 -0.116816206586 -456.804549842828 -0.003244075233 -456.811789225205 -0.007239382376 -456.812251388251 -0.000462163046 -456.812258324603 -0.000006936352 -456.812261680624 -0.000003356021 -456.812252268394 0.000009412229 -456.812252298409 -0.000000030015 -456.812252363429 -0.000000065020 -456.812252382523 -0.000000019093 -456.812252386190 -0.000000003668 -456.812252386222 -0.000000000032 -456.812252386218 0.000000000004 -456.812252386223 -0.000000000005 -456.812252386 16 4.553262269698e+02 -2.068433477292e+03 6.550081102299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401619. IVT= 63950 IEndB= 63950 NGot= 2818572288 MDV= 2792150909 LenX= 2792150909 LenY= 2792136068 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30570413e-01 5.22117976e-01 2.51507509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005388606 0.032244703 -0.001773108 -0.004976510 -0.013044212 0.005737028 0.018163059 0.001282087 0.002026543 0.004165927 0.002031033 0.000970312 -0.000468607 -0.005812100 -0.009622406 0.002437743 0.011870721 -0.001147525 0.001853243 -0.014474072 0.000761826 0.008276418 -0.013727301 0.000494082 -0.002513092 -0.007333490 0.001529375 -0.007220642 -0.011207132 0.002310979 0.006367352 -0.002590094 0.003132889 0.001188023 0.010635346 -0.009360243 0.000481620 0.005873432 -0.001694906 0.005480492 -0.002746806 -0.000430738 -0.002697305 -0.005582239 0.000871880 -0.008655177 -0.000019670 0.001504384 -0.014929331 0.007574017 0.010378700 0.006186757 0.014573102 -0.016741623 0.008094139 -0.010044684 0.008016716 -0.015845502 0.000497360 0.003035835 0.032244703 0.008669719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.828422654095 -456.828439916688 -0.000017262593 -456.828439632829 0.000000283858 -456.828440140735 -0.000000507905 -456.828440147134 -0.000000006399 -456.828440154100 -0.000000006966 -456.828440154238 -0.000000000138 -456.828440154259 -0.000000000021 -456.828440154247 0.000000000011 -456.828440154 9 4.545852065390e+02 -2.051385279489e+03 6.471527570620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399697. IVT= 63950 IEndB= 63950 NGot= 2818572288 MDV= 2792150909 LenX= 2792150909 LenY= 2792136068 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.789436 -14.004431 -13.993402 -9.964544 -9.915812 -9.911023 -9.905586 -9.905280 -9.897622 -9.891293 -0.966264 -0.871259 -0.773468 -0.717908 -0.673419 -0.661744 -0.591970 -0.544540 -0.541266 -0.480215 -0.459129 -0.438858 -0.438263 -0.423164 -0.387117 -0.381038 -0.361473 -0.356754 -0.342977 -0.324389 -0.308713 -0.290037 -0.281377 -0.220464 -0.193735 -0.184012 -0.173824 -0.035737 -0.023127 0.035062 0.069078 0.082529 0.095855 0.104734 0.122507 0.140958 0.145106 0.155417 0.161958 0.170014 0.186254 0.188443 0.195109 0.210613 0.234271 0.258298 0.267450 0.276662 0.293080 0.304704 0.335407 0.345469 0.351164 0.365154 0.369723 0.376044 0.383881 0.401820 0.412646 0.417194 0.424227 0.430110 0.444793 0.467593 0.489449 0.502008 0.522675 0.534524 0.550816 0.575081 0.618374 0.642041 0.649337 0.655643 0.699467 0.704781 0.714325 0.744232 0.773255 0.819185 0.864366 0.905550 0.913669 0.938254 0.945174 0.960335 0.978556 1.002352 1.023968 1.066709 1.070223 1.133588 1.142479 1.200844 1.243458 1.272709 1.320158 1.443353 1.468853 1.717940 22.299237 22.530106 22.559419 22.631008 22.655564 22.697176 22.780894 31.409683 31.474914 41.520362 29.117043 22.051174 22.051371 15.957285 15.957687 15.955853 15.955427 15.955728 15.953836 15.954800 2.581326 1.922819 1.546352 1.714154 1.674090 1.825008 1.587528 1.728433 1.436686 1.398683 1.410519 1.362857 1.404135 1.395269 1.320438 1.433977 1.255261 1.272879 1.338445 1.777156 1.593275 1.733716 1.459707 1.176224 1.621665 1.707688 1.704110 1.417559 1.575084 1.477056 1.327850 1.656237 1.491243 1.608332 1.208963 1.195114 1.355072 1.489825 1.481216 1.654610 1.423081 1.984628 1.305040 1.654717 1.040058 1.361132 1.286565 1.234030 1.139615 1.827591 1.533184 1.400769 1.518991 2.114985 1.566329 1.755838 1.585973 2.044283 2.134898 1.808898 1.640088 2.060590 2.281109 1.892490 1.861099 2.161670 2.172122 2.132912 2.096698 2.038050 2.883495 2.365484 2.462643 2.134222 2.490454 2.523099 2.594872 2.300203 2.328198 2.598688 3.010960 3.081359 2.825645 3.070607 3.030196 2.799505 2.968165 2.638865 2.891008 2.733436 3.025171 2.633311 2.630913 3.239649 2.766731 2.957081 2.738537 2.890491 3.257789 5.075389 57.408856 57.408563 57.409181 57.401084 57.386392 57.397066 57.381897 80.092257 80.053662 105.845718 4.545852065390D+02 PT957.600S 2017-04-11T04:23:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.418048 -0.265952 -0.511232 0.535653 -0.547100 -0.542160 -0.435844 0.337142 -0.195597 -0.446109 0.243893 0.182785 0.254397 0.248215 0.230113 0.220400 0.242842 0.237460 0.274493 0.354648 0.00000 -9.91102 -9.90559 -9.90528 -9.89762 -9.89129 -0.96626 -0.87126 -0.77347 -0.71791 -0.67342 -0.66174 -0.59197 -0.54454 -0.54127 -0.48022 -0.45913 -0.43886 -0.43826 -0.42316 -0.38712 -0.38104 -0.36147 -0.35675 -0.34298 -0.32439 -0.30871 -0.29004 -0.28138 -0.22046 -0.19374 -0.18401 -0.17382 -0.03574 -0.02313 0.03506 0.06908 0.08253 0.09585 0.10473 0.12251 0.14096 0.14511 0.15542 0.16196 0.17001 0.18625 0.18844 0.19511 0.21061 0.23427 0.25830 0.26745 0.27666 0.29308 0.30470 0.33541 0.34547 0.35116 0.36515 0.36972 0.37604 0.38388 0.40182 0.41265 0.41719 0.42423 0.43011 0.44479 0.46759 0.48945 0.50201 0.52267 0.53452 0.55082 0.57508 0.61837 0.64204 0.64934 0.65564 0.69947 0.70478 0.71432 0.74423 0.77325 0.81919 0.86437 0.90555 0.91367 0.93825 0.94517 0.96034 0.97856 1.00235 1.02397 1.06671 1.07022 1.13359 1.14248 1.20084 1.24346 1.27271 1.32016 1.44335 1.46885 1.71794 22.29924 22.53011 22.55942 22.63101 22.65556 22.69718 22.78089 31.40968 31.47491 41.52036 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 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 -18.78944 -14.00443 -13.99340 -9.96454 -9.91581 -9.91102 -9.90559 -9.90528 -9.89762 -9.89129 -0.96626 -0.87126 -0.77347 -0.71791 -0.67342 -0.66174 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13231 0.85944 0.94864 0.89981 0.98743 1.16592 1.29934 0.20669 0.42352 0.51915 1.15939 0.83106 0.83928 0.74525 0.82358 1.25920 0.92979 0.07879 0.50226 0.14254 1.15923 0.83139 0.82820 0.73566 0.84385 0.95908 1.27437 0.14201 0.19506 0.61334 1.17443 0.81401 0.75856 0.39612 0.90116 0.89903 0.77360 -0.13805 -0.21226 0.17465 1.17434 0.81415 0.73440 0.65913 0.84283 0.92464 0.86851 0.06128 0.22841 0.14227 1.17432 0.81405 0.74622 0.56459 0.89911 0.92581 0.81112 0.14707 0.23136 0.25494 1.17436 0.81409 0.74884 0.55685 0.92853 0.90169 0.79141 0.11795 0.13327 0.22454 1.17448 0.81402 0.77716 0.30925 0.85559 0.84843 0.81821 -0.03807 -0.03955 0.16516 1.17442 0.81414 0.75642 0.51073 0.91328 0.91324 0.77455 -0.04681 0.13958 0.23545 1.17433 0.81417 0.74413 0.54111 0.92532 0.88645 0.82228 0.17164 0.07480 0.25775 0.51040 0.24616 0.51466 0.29483 0.51169 0.23149 0.51214 0.21845 0.51616 0.26104 0.51332 0.26823 0.50459 0.24318 0.50071 0.23464 0.50024 0.20139 0.48543 0.16262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.442249 -0.311145 -0.582192 0.458737 -0.449973 -0.568606 -0.391520 0.315314 -0.185002 -0.411987 0.243437 0.190509 0.256818 0.269405 0.222795 0.218449 0.252235 0.264652 0.298371 0.351951 0.00000 -3.58029091e-02 -5.06528906e-02 6.74539034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0910 -0.1287 1.7145 1.7217 -41.6229 -59.0295 -61.9924 5.7199 2.5427 -0.1429 12.5920 -4.8146 -7.7775 5.7199 2.5427 -0.1429 -24.8814 -17.0589 8.1113 11.8021 1.3511 31.9862 2.3000 -1.8321 7.4097 2.0909 -1361.7637 -409.0351 -139.9785 8.9157 68.8226 53.3050 46.3841 -7.4792 63.3944 -374.8819 -367.7331 -95.1376 32.7140 -14.5053 8.6294 0 -456.8284402 7.428E-9 1.845E-5 9.3618588,-3.5795124,-5.7823463,4.2526177,1.8904609,-0.1062623 C01 [X(C7H10N2O1)] -0.0358029 -0.0506529 0.674539 @ 0.000027625 -0.000004321 0.000008822 -0.000027505 -0.000013360 -0.000016398 0.000036272 0.000019676 -0.000023962 -0.000002899 0.000008043 -0.000019191 0.000047233 -0.000017362 0.000030374 0.000041320 -0.000004910 -0.000005893 -0.000038211 -0.000043751 0.000040080 -0.000033262 0.000003021 0.000001392 0.000017101 0.000024587 -0.000005812 0.000002371 -0.000004182 0.000005922 -0.000023308 -0.000004630 -0.000007301 0.000014336 0.000017049 -0.000013989 -0.000008204 0.000002488 -0.000009924 0.000007315 0.000004768 -0.000010549 -0.000006038 0.000001307 0.000009858 -0.000001790 0.000005722 0.000000852 0.000001729 0.000005008 0.000017276 -0.000016684 -0.000000563 0.000002716 -0.000025641 -0.000000948 0.000004109 -0.000011760 0.000002357 -0.000008384 128.08769999999998 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000001663 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3096.inp" -scrdir="/scratch/" chk=000001663-Freq.chk nprocshared=12 mem=21GB #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 000001663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000067 0.000028 0.009473 0.003742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.261215e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.8188661506 120 280 120 37 37 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 0 128.08769999999998 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.037625 0.000000 7.272399 1.420890 0.000000 3.707046 2.479166 3.762277 0.000000 4.945489 1.483285 2.428469 1.524603 0.000000 2.401607 3.687906 4.891982 1.413054 2.545726 0.000000 4.227904 2.937123 4.283603 1.420801 2.557259 2.447297 0.000000 1.409024 4.846540 6.149044 2.449002 3.845737 1.413449 2.820338 0.000000 3.748115 4.302405 5.676288 2.452357 3.851629 2.821133 1.410723 2.436394 0.000000 2.477267 5.107735 6.491150 2.845333 4.369615 2.458449 2.456131 1.414734 1.414255 0.000000 5.491089 2.082419 2.599293 2.177267 1.105885 3.169674 2.978400 4.402190 4.266696 4.857464 0.000000 4.879176 2.176370 2.771344 2.168288 1.116846 2.622419 3.460049 4.031335 4.615846 4.857694 1.781493 0.000000 2.587984 4.023280 5.028419 2.190939 2.771450 1.095292 3.450150 2.164322 3.916114 3.439111 3.370814 2.388595 0.000000 5.321423 2.652425 3.864189 2.170578 2.743479 3.431263 1.094104 3.914304 2.188070 3.453206 2.998595 3.803140 4.347946 0.000000 4.641896 4.972259 6.304856 3.445648 4.731174 3.917011 2.175898 3.428282 1.095880 2.171756 5.067762 5.586878 5.011950 2.525059 0.000000 2.744512 6.173863 7.567337 3.943455 5.467700 3.454924 3.451371 2.188548 2.186606 1.098122 5.933054 5.934680 4.343988 4.363330 2.506974 0.000000 5.913067 1.033369 2.075446 2.677734 2.098650 3.721323 3.061169 4.766655 4.269444 5.004662 2.967526 2.562754 4.075093 2.891351 4.922448 6.023089 0.000000 7.567246 2.109967 1.027448 4.311260 2.932055 5.251421 5.022175 6.565603 6.381236 7.061835 3.232086 2.889997 5.201056 4.730374 7.080668 8.140888 2.449130 0.000000 8.061157 2.054606 1.019883 4.435621 3.230805 5.680981 4.686281 6.860099 6.062986 7.035362 3.248735 3.737805 5.928664 4.045344 6.543470 8.083092 2.637779 1.732428 0.000000 0.989284 6.798286 8.087222 4.430148 5.774168 3.241887 4.699910 1.986489 3.935570 2.534428 6.300931 5.800163 3.559922 5.782684 4.658488 2.378759 6.635986 8.429683 8.827796 0.000000 C7H10N2O 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 0 128.08769999999998 AuxInfo=1/0/N:9,7,10,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3CC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s1s6;s7;s8s9;s5;s5;s6;s7;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.2093453 0.6600147 0.5606739 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= 3240 NPrTT= 16530 LenC2= 3068 LenP2D= 10973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.656742949648 -456.708344228846 -0.051601279198 -456.817889982482 -0.109545753636 -456.820553173769 -0.002663191287 -456.827802724404 -0.007249550635 -456.828361279321 -0.000558554917 -456.828371385499 -0.000010106177 -456.828374974062 -0.000003588564 -456.828430192233 -0.000055218171 -456.828430174788 0.000000017445 -456.828430272702 -0.000000097914 -456.828430282249 -0.000000009548 -456.828430286716 -0.000000004467 -456.828430286777 -0.000000000061 -456.828430286780 -0.000000000003 -456.828430286786 -0.000000000006 -456.828430287 16 4.545852175306e+02 -2.051385247528e+03 6.471527335599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27399897. IVT= 64150 IEndB= 64150 NGot= 2818572288 MDV= 2792150709 LenX= 2792150709 LenY= 2792135868 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= 7260 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27394037. 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= 7260 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= 4.87D-15 1.59D-09 XBig12= 2.21D+02 7.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 5.16D+01 1.38D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 1.85D-01 5.26D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 4.62D-05 8.83D-04. 34 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 6.40D-09 9.98D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.01D-12 1.61D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 4.56D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.417 -0.353 95.863 5.968 -0.744 48.394 223.405 7.926 195.016 16.830 -1.296 73.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT402.600S 2017-04-11T04:23:50.000+02:00 -18.78944 -14.00442 -13.99340 -9.96455 -9.91581 -9.91103 -9.90559 -9.90528 -9.89762 -9.89129 -0.96627 -0.87126 -0.77347 -0.71791 -0.67342 -0.66174 -0.59197 -0.54454 -0.54127 -0.48021 -0.45913 -0.43886 -0.43826 -0.42316 -0.38712 -0.38104 -0.36148 -0.35675 -0.34298 -0.32439 -0.30871 -0.29004 -0.28138 -0.22047 -0.19373 -0.18401 -0.17382 -0.03574 -0.02313 0.03506 0.06908 0.08253 0.09585 0.10473 0.12250 0.14095 0.14511 0.15541 0.16196 0.17001 0.18625 0.18844 0.19511 0.21061 0.23427 0.25828 0.26743 0.27665 0.29306 0.30470 0.33539 0.34547 0.35116 0.36516 0.36972 0.37604 0.38391 0.40181 0.41262 0.41719 0.42423 0.43011 0.44481 0.46760 0.48945 0.50201 0.52267 0.53453 0.55082 0.57508 0.61839 0.64207 0.64931 0.65568 0.69946 0.70478 0.71431 0.74425 0.77326 0.81919 0.86436 0.90555 0.91366 0.93825 0.94517 0.96033 0.97855 1.00235 1.02398 1.06672 1.07018 1.13358 1.14246 1.20084 1.24346 1.27269 1.32016 1.44336 1.46885 1.71792 22.29923 22.53011 22.55941 22.63101 22.65556 22.69717 22.78089 31.40969 31.47492 41.52036 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 N N C C C C C C C H H H H H H H H H H -0.442237 -0.311106 -0.582244 0.458815 -0.450006 -0.568581 -0.391618 0.315285 -0.184974 -0.412003 0.243438 0.190523 0.256820 0.269444 0.222777 0.218449 0.252222 0.264662 0.298373 0.351963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.090274 -0.058884 -0.019209 0.458815 -0.016045 -0.311762 -0.122174 0.315285 0.037803 -0.193554 0.00000 -1.74263735e-02 2.70076064e-01 -6.20907854e-01 1.32416634e+02 -3.52561735e-01 9.58632998e+01 5.96825983e+00 -7.43663085e-01 4.83944598e+01 -8.5001 -0.0006 -0.0005 -0.0005 5.3229 7.8339 42.3836 92.7596 118.5174 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 42.3752 92.7588 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