Gaussian 09 GINC-KIMIK2030 CBGUSER 000144729 EM64L-G09RevD.01 22-Jul-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 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23173.inp" -scrdir="/scratch/" chk=000144729.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 000144729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 6 11 12 5 6 10 5 7 9 13 8 8 14 15 12 16 17 18 19 20 21 22 23 1.3624 1.4262 1.1604 1.3949 1.3947 1.493 1.3949 1.3947 1.4914 1.0876 1.3948 1.3949 1.0869 1.0867 1.4742 1.0973 1.0973 1.0943 1.0951 1.0956 1.0947 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 5 5 7 3 3 4 1 1 3 4 4 8 6 6 7 4 4 4 12 12 16 3 3 3 18 18 19 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 6 10 10 7 9 9 4 13 13 3 8 8 8 14 14 7 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.0251 120.005 119.2844 120.7105 120.0039 120.0131 119.983 119.9925 120.105 119.9021 120.7478 119.252 120.0002 119.9989 120.7495 119.2516 119.9996 120.4039 119.5965 112.5697 109.8244 109.843 109.525 109.5445 105.2763 110.2756 111.1721 111.4088 109.1481 108.0605 106.6488 110.318 111.0631 108.2206 109.9735 108.5949 108.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 2 2 12 12 9 9 21 21 -1 -2 179.5977 estimate D2E/DX2|estimate D2E/DX2 180.093 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 11 11 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 3 3 4 4 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 3 8 21 22 23 4 13 4 13 1 8 1 8 18 19 20 18 19 20 3 13 3 13 8 14 8 14 12 16 17 12 16 17 7 15 7 15 6 15 6 15 90.0035 -90.0039 64.2028 -58.0008 -177.1205 -0.0044 179.7784 -179.9322 -0.1494 179.9973 0.0048 -0.076 179.9315 100.17 -138.6268 -19.8193 -79.7573 41.4459 160.2535 -0.0049 -179.7882 -179.9866 0.2301 0.0139 179.9356 179.9957 -0.0827 -90.011 147.6736 32.3427 90.0072 -32.3081 -147.639 -179.9884 -0.022 0.0043 179.9707 -0.0136 -179.9803 -179.9364 0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4211 LenP2D= 14792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.38D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00153 0.00426 0.00529 0.01644 0.01798 0.01952 0.02127 0.02159 0.02187 0.02257 0.02360 0.02617 0.06153 0.06860 0.07284 0.07600 0.08173 0.08717 0.10120 0.10671 0.14423 0.15580 0.15719 0.15870 0.15912 0.15987 0.16016 0.16240 0.16472 0.16503 0.16742 0.19981 0.22465 0.23272 0.23688 0.24005 0.24563 0.26683 0.31568 0.33234 0.33950 0.34091 0.34122 0.34188 0.34278 0.34386 0.34545 0.34921 0.35132 0.35190 0.35261 0.35465 0.36391 0.39261 0.42624 0.44013 0.44632 0.46763 0.47458 0.48685 0.52271 1.25450 RFO step: Lambda=-4.11309612D-08. 1 2 3 0.00210436 0.00000353 0.00000000 0.00000237 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.68571 2.78543 2.25407 2.68057 2.68635 2.86607 2.66963 2.67779 2.89954 2.07304 2.67072 2.66206 2.07309 2.06893 2.78158 2.09301 2.09547 2.09334 2.08474 2.08520 2.09334 2.09285 2.08022 2.00066 2.05429 2.11222 2.11650 2.07997 2.13655 2.06626 2.12760 2.07091 2.08467 2.10649 2.06146 2.11344 2.09532 2.09813 2.08973 2.09566 2.07114 2.11630 2.00419 1.91751 1.91611 1.88506 1.88089 1.85374 1.94695 1.93170 1.93704 1.87841 1.86902 1.89831 1.93296 1.94695 1.84507 1.90614 1.91756 1.91443 3.14476 3.14323 1.44376 -1.76144 1.05875 -1.06831 3.13493 0.00060 -3.13645 3.12247 -0.01458 3.08610 0.01003 -0.03572 -3.11179 1.56163 -2.63058 -0.52107 -1.60039 0.49059 2.60010 -0.00999 3.12703 -3.12037 0.01665 0.00887 -3.13038 3.12052 -0.01873 -0.18447 -2.31310 1.93762 2.98810 0.85947 -1.17300 -3.08890 0.03911 -0.01118 3.11682 0.00149 -3.12615 3.14075 0.01311 0.00001 0.00000 0.00003 -0.00004 0.00006 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00006 -0.00019 0.00016 0.00007 0.00004 -0.00006 -0.00013 0.00001 -0.00011 0.00002 0.00001 0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00003 0.00003 -0.00019 0.00001 0.00021 -0.00022 0.00004 -0.00024 0.00022 -0.00005 -0.00006 0.00010 -0.00023 0.00020 0.00004 0.00004 0.00001 -0.00004 -0.00008 0.00009 -0.00001 -0.00004 0.00003 -0.00001 -0.00014 0.00004 0.00013 -0.00011 -0.00018 -0.00006 0.00005 0.00020 0.00011 0.00011 -0.00018 -0.00004 -0.00005 0.00006 0.00012 0.00012 -0.00022 0.00214 0.00236 -0.00149 -0.00138 -0.00139 -0.00012 0.00013 -0.00022 0.00003 0.00040 0.00017 0.00050 0.00027 -0.00248 -0.00260 -0.00262 -0.00258 -0.00270 -0.00272 0.00001 -0.00024 -0.00070 -0.00095 0.00005 0.00012 0.00072 0.00079 0.00206 0.00225 0.00208 0.00137 0.00155 0.00138 -0.00032 -0.00035 -0.00012 -0.00014 0.00000 0.00003 -0.00007 -0.00004 0.00009 0.00003 -0.00003 0.00004 -0.00001 -0.00005 0.00005 -0.00006 0.00008 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00006 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00011 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00005 0.00004 0.00008 -0.00011 -0.00005 0.00006 -0.00002 -0.00002 -0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00009 -0.00001 -0.00002 -0.00004 0.00011 -0.00002 0.00000 0.00014 -0.00013 -0.00011 -0.00007 0.00007 0.00007 -0.00003 -0.00002 -0.00002 -0.00010 0.00001 0.00086 0.00068 -0.00056 -0.00052 -0.00058 0.00008 0.00004 -0.00008 -0.00012 -0.00029 -0.00010 -0.00014 0.00005 -0.00086 -0.00062 -0.00077 -0.00102 -0.00078 -0.00093 -0.00003 0.00001 -0.00011 -0.00007 0.00002 0.00010 0.00009 0.00018 0.00072 0.00075 0.00076 0.00065 0.00068 0.00068 0.00027 0.00005 0.00008 -0.00014 -0.00004 0.00019 -0.00012 0.00010 0.00002 0.00005 0.00003 -0.00014 0.00014 0.00002 0.00008 -0.00012 -0.00005 0.00002 -0.00011 0.00008 0.00000 0.00000 0.00006 0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00000 0.00006 0.00000 -0.00030 -0.00001 0.00022 -0.00021 0.00002 -0.00017 0.00017 -0.00001 0.00002 -0.00001 -0.00028 0.00026 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00007 -0.00004 -0.00005 0.00002 0.00009 -0.00015 0.00001 0.00008 0.00001 -0.00019 -0.00006 0.00020 0.00007 0.00000 0.00004 -0.00012 0.00003 -0.00008 0.00004 0.00010 0.00002 -0.00020 0.00301 0.00304 -0.00205 -0.00189 -0.00196 -0.00004 0.00016 -0.00030 -0.00009 0.00011 0.00007 0.00036 0.00032 -0.00334 -0.00322 -0.00339 -0.00360 -0.00348 -0.00365 -0.00003 -0.00023 -0.00081 -0.00102 0.00007 0.00022 0.00081 0.00097 0.00279 0.00301 0.00284 0.00201 0.00223 0.00207 -0.00005 -0.00030 -0.00003 -0.00028 -0.00004 0.00021 -0.00019 0.00006 2.68573 2.78549 2.25410 2.68043 2.68650 2.86609 2.66971 2.67767 2.89949 2.07306 2.67060 2.66213 2.07310 2.06893 2.78164 2.09303 2.09543 2.09330 2.08470 2.08521 2.09334 2.09291 2.08022 2.00036 2.05429 2.11243 2.11629 2.07999 2.13639 2.06642 2.12758 2.07094 2.08466 2.10622 2.06173 2.11345 2.09534 2.09811 2.08973 2.09563 2.07120 2.11627 2.00414 1.91753 1.91620 1.88491 1.88091 1.85383 1.94696 1.93151 1.93698 1.87861 1.86909 1.89831 1.93300 1.94684 1.84510 1.90605 1.91760 1.91453 3.14478 3.14302 1.44677 -1.75841 1.05670 -1.07020 3.13297 0.00056 -3.13629 3.12217 -0.01467 3.08621 0.01010 -0.03536 -3.11147 1.55829 -2.63380 -0.52446 -1.60399 0.48710 2.59644 -0.01001 3.12680 -3.12118 0.01563 0.00894 -3.13016 3.12133 -0.01776 -0.18168 -2.31009 1.94046 2.99011 0.86170 -1.17093 -3.08895 0.03881 -0.01121 3.11654 0.00145 -3.12594 3.14056 0.01317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.006868 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595574e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 6 11 12 5 6 10 5 7 9 13 8 8 14 15 12 16 17 18 19 20 21 22 23 1.4212 1.474 1.1928 1.4185 1.4216 1.5167 1.4127 1.417 1.5344 1.097 1.4133 1.4087 1.097 1.0948 1.4719 1.1076 1.1089 1.1078 1.1032 1.1034 1.1077 1.1075 1.1008 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 5 5 7 3 3 4 1 1 3 4 4 8 6 6 7 4 4 4 12 12 16 3 3 3 18 18 19 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 6 10 10 7 9 9 4 13 13 3 8 8 8 14 14 7 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 114.6292 117.7024 121.0211 121.2667 119.1736 122.4153 118.3877 121.9023 118.6547 119.4425 120.6932 118.1132 121.091 120.0532 120.214 119.7327 120.0726 118.6674 121.2553 114.8313 109.8654 109.785 108.0062 107.7673 106.2115 111.5521 110.6783 110.9842 107.6251 107.087 108.7653 110.7504 111.5523 105.7147 109.2137 109.8681 109.6889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 2 12 9 21 -1 180.1816 -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 11 11 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 3 3 4 4 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 6 6 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 3 8 21 22 23 4 13 4 13 1 8 1 8 18 19 20 18 19 20 3 13 3 13 8 14 8 14 12 16 17 12 16 17 7 15 7 15 6 15 6 82.7214 -100.9233 60.6621 -61.2095 179.6184 0.0346 -179.7054 178.9045 -0.8355 176.8205 0.5746 -2.0464 -178.2923 89.4749 -150.7209 -29.8549 -91.6956 28.1085 148.9745 -0.5722 179.1658 -178.7841 0.9539 0.5083 -179.3576 178.7925 -1.0733 -10.5691 -132.5307 111.0174 171.2056 49.2439 -67.2079 -176.9808 2.2407 -0.6406 178.5808 0.0854 -179.1154 179.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079364 0.000000 2.396759 5.332655 0.000000 4.151993 3.486804 2.415954 0.000000 3.665579 4.193426 1.394891 1.394918 0.000000 1.362400 5.819085 1.394749 2.789671 2.415960 0.000000 3.653882 4.193214 2.789662 1.394748 2.415970 2.415988 0.000000 2.378844 5.332432 2.415854 2.415902 2.789721 1.394836 1.394912 0.000000 5.643335 2.634511 3.781886 1.491354 2.500215 4.281025 2.499690 3.781577 0.000000 2.856003 6.364526 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3.863639 2.555352 2.561077 4.369739 3.862246 5.137205 0.000000 1.473987 8.006907 3.240112 5.080170 4.511683 2.436911 4.602053 3.358572 6.584634 3.399947 0.000000 6.574467 1.192804 4.338504 2.533347 2.922587 5.178330 3.823301 4.978080 1.471948 5.258712 7.282987 0.000000 4.632652 2.935160 2.169782 2.173184 1.097008 3.423749 3.433804 3.908176 2.795257 2.746970 5.311337 2.548199 0.000000 4.601903 5.351152 3.950305 2.185411 3.438358 3.437181 1.097034 2.172742 2.728423 5.466691 5.439768 4.170221 4.344959 0.000000 2.624944 7.032141 3.447548 3.448583 3.905649 2.163466 2.187129 1.094832 4.721548 4.723313 3.448215 5.960565 5.002557 2.520921 0.000000 6.241346 3.186475 4.569088 2.176232 3.362320 4.845814 2.760975 4.119662 1.107573 5.879277 6.905981 2.097918 3.659655 2.627926 4.864785 0.000000 6.208701 3.182066 4.472607 2.176175 3.242910 4.832103 2.882546 4.193745 1.108875 5.723119 7.186962 2.095800 3.467356 2.858667 4.975325 1.772594 0.000000 3.372853 5.889664 2.182134 4.376922 3.092454 3.113701 4.898886 4.390539 5.595161 1.107750 3.356820 5.603440 3.175183 5.978390 5.215704 6.211608 6.332453 0.000000 2.555856 6.663686 2.167707 4.604488 3.418604 2.705596 4.865861 4.092816 5.967917 1.103195 3.079949 6.220792 3.740380 5.940288 4.773559 6.716719 6.448201 1.784433 0.000000 3.924561 5.235220 2.171739 4.099133 2.711341 3.421103 4.866690 4.597050 5.151154 1.103438 4.495922 5.024744 2.500404 5.942797 5.532832 6.016042 5.664040 1.778479 1.793826 0.000000 2.134653 8.097294 3.690214 5.070294 4.754583 2.734252 4.422379 3.237109 6.506546 4.152730 1.107748 7.306684 5.627196 5.114055 3.156696 6.650844 7.154996 4.025552 4.032809 5.249288 0.000000 2.144413 7.636403 3.057469 5.112536 4.314389 2.750369 4.926354 3.874710 6.565058 2.859340 1.107488 7.051483 4.933701 5.858897 4.213575 6.926881 7.272200 2.513861 2.688943 3.936490 1.805854 0.000000 2.064788 9.040829 4.162728 6.089063 5.498638 3.334721 5.544815 4.220476 7.609838 4.114929 1.100807 8.324038 6.276363 6.339761 4.130383 7.954938 8.152831 4.089450 3.538841 5.167755 1.807686 1.805488 0.000000 2.0006840 0.5080640 0.4223705 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= 138 138 138 139 139 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4202 LenP2D= 14699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.56D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.705869762008 -516.748370209694 -0.042500447686 -516.827070667741 -0.078700458047 -516.552730098202 0.274340569539 -516.880501112551 -0.327771014348 -516.902168681723 -0.021667569173 -516.902673918539 -0.000505236816 -516.902719670134 -0.000045751594 -516.902725160312 -0.000005490178 -516.902744733426 -0.000019573114 -516.902744936786 -0.000000203360 -516.902744892592 0.000000044194 -516.902745003944 -0.000000111353 -516.902745023927 -0.000000019983 -516.902745024607 -0.000000000680 -516.902745024617 -0.000000000010 -516.902745024640 -0.000000000023 -516.902745025 17 5.150978070090e+02 -2.486986827571e+03 8.131895829933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63268671e-01 1.27615374e-01 5.68823963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034494894 0.001136905 0.020943510 0.037423594 -0.002153416 -0.063199616 -0.002038245 0.021412605 -0.000513420 0.002020602 0.000162761 0.000054927 0.002368315 -0.001861776 0.001513564 0.020335838 -0.008785642 -0.000949959 -0.000675480 -0.009332589 0.001289394 0.001935669 -0.012463251 0.000856991 0.015089978 0.001075837 0.002905788 -0.005000995 0.006811791 0.003847405 -0.006786975 -0.002242618 -0.012933276 -0.033855450 0.002557308 0.063557486 0.001550777 0.005683747 0.000214824 0.004673593 -0.004347431 0.001151586 -0.005073427 -0.004105396 0.000090874 0.004790383 -0.005123813 0.000904723 0.003960202 0.005918878 0.000004481 -0.004703783 0.003727831 -0.006717873 -0.007053194 -0.001525422 -0.000944651 0.003925271 0.004267929 -0.000464646 0.003737405 -0.006696047 -0.006464431 0.002972195 0.005935162 -0.007646280 -0.005101378 -0.000053351 0.002498600 0.063557486 0.014549225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.914970839160 -516.914985333013 -0.000014493854 -516.914985365187 -0.000000032174 -516.914985433311 -0.000000068124 -516.914985460202 -0.000000026891 -516.914985464501 -0.000000004299 -516.914985464726 -0.000000000225 -516.914985464740 -0.000000000015 -516.914985464754 -0.000000000013 -516.914985465 9 5.142361171394e+02 -2.465070199967e+03 8.028070222815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778722 -14.019228 -9.961169 -9.956570 -9.955190 -9.947914 -9.933462 -9.924935 -9.916853 -9.913948 -9.912429 -9.896139 -0.953529 -0.842855 -0.792578 -0.735862 -0.705034 -0.668166 -0.637446 -0.613518 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 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0.231772 0.250343 0.258507 0.265128 0.228569 0.254516 0.234229 0.219455 0.221568 0.236173 0.00000 -7.91919266e-01 -1.12760284e+00 -2.04040915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0129 -2.8661 -0.5186 3.5405 -78.0487 -70.5389 -70.7066 -12.6592 12.0284 -0.3102 -4.9506 2.5592 2.3914 -12.6592 12.0284 -0.3102 -55.7551 -54.6062 -19.4978 -22.5870 -68.2847 -12.5500 4.8043 -14.2161 -0.4365 1.8969 -2679.2906 -722.5971 -234.9270 -353.3769 21.7947 -210.8640 60.1752 -108.8111 65.1813 -629.4717 -439.1402 -159.6818 51.0092 -28.2845 -55.2970 0 -516.9149855 3.966E-9 2.266E-5 -3.6806844,1.9027044,1.77798,-9.4118283,8.9427904,-0.230621 C01 [X(C10H11N1O1)] -0.7919193 -1.1276028 -0.2040409 @ -0.000007450 0.000019644 0.000002204 0.000015289 0.000026453 -0.000007889 0.000074162 0.000057400 -0.000025615 -0.000001691 -0.000064501 0.000058329 -0.000049255 0.000008090 -0.000020161 -0.000003619 -0.000082348 0.000016526 0.000024688 0.000036627 -0.000014153 -0.000034030 0.000022342 -0.000017870 -0.000013524 -0.000017137 0.000007378 -0.000005934 -0.000004108 -0.000021531 -0.000009358 -0.000012060 0.000000859 -0.000014428 -0.000011169 0.000006069 0.000005624 0.000007526 0.000006966 -0.000000043 0.000000704 0.000006823 -0.000001814 0.000002150 0.000000575 0.000002774 0.000002635 -0.000008933 -0.000004750 0.000006369 -0.000002221 0.000009853 0.000008851 0.000010198 -0.000000409 -0.000009892 0.000008379 0.000001767 0.000002393 0.000010337 0.000010584 0.000003604 -0.000007780 0.000000928 0.000001050 -0.000009826 0.000000637 -0.000004623 0.000001339 150.11309999999997 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000144729 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31652.inp" -scrdir="/scratch/" chk=000144729-Freq.chk nprocshared=4 mem=3GB #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 000144729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000033 0.053904 0.012715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.1120853411 142 332 142 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.375360 0.000000 2.470468 4.999424 0.000000 4.246217 3.591341 2.475056 0.000000 3.743253 3.639757 1.418497 1.412706 0.000000 1.421217 6.028287 1.421557 2.826546 2.430594 0.000000 3.726582 4.943817 2.853300 1.417026 2.440354 2.444803 0.000000 2.431083 6.009935 2.468428 2.447809 2.811199 1.413282 1.408699 0.000000 5.779003 2.664749 3.893101 1.534372 2.583399 4.360305 2.535683 3.838473 0.000000 2.935467 5.646627 1.516658 3.863638 2.555352 2.561076 4.369738 3.862246 5.137205 0.000000 1.473987 8.006908 3.240112 5.080169 4.511684 2.436911 4.602052 3.358572 6.584634 3.399947 0.000000 6.574466 1.192805 4.338504 2.533348 2.922587 5.178330 3.823301 4.978079 1.471948 5.258712 7.282987 0.000000 4.632651 2.935161 2.169781 2.173184 1.097007 3.423749 3.433804 3.908175 2.795258 2.746969 5.311337 2.548200 0.000000 4.601902 5.351152 3.950305 2.185411 3.438357 3.437181 1.097034 2.172741 2.728423 5.466690 5.439767 4.170221 4.344959 0.000000 2.624943 7.032142 3.447548 3.448583 3.905649 2.163466 2.187130 1.094833 4.721548 4.723313 3.448214 5.960565 5.002556 2.520921 0.000000 6.241345 3.186476 4.569088 2.176232 3.362319 4.845813 2.760975 4.119661 1.107572 5.879276 6.905981 2.097918 3.659655 2.627926 4.864785 0.000000 6.208700 3.182067 4.472606 2.176175 3.242909 4.832102 2.882546 4.193744 1.108876 5.723118 7.186962 2.095801 3.467357 2.858667 4.975325 1.772594 0.000000 3.372854 5.889665 2.182134 4.376922 3.092455 3.113702 4.898887 4.390540 5.595162 1.107751 3.356821 5.603441 3.175183 5.978390 5.215705 6.211608 6.332454 0.000000 2.555856 6.663687 2.167708 4.604488 3.418605 2.705596 4.865861 4.092816 5.967918 1.103195 3.079949 6.220793 3.740380 5.940287 4.773559 6.716719 6.448202 1.784433 0.000000 3.924561 5.235220 2.171739 4.099133 2.711341 3.421103 4.866689 4.597050 5.151155 1.103438 4.495922 5.024744 2.500404 5.942796 5.532832 6.016042 5.664040 1.778480 1.793826 0.000000 2.134653 8.097295 3.690215 5.070295 4.754584 2.734254 4.422380 3.237111 6.506546 4.152730 1.107748 7.306685 5.627196 5.114055 3.156696 6.650844 7.154996 4.025552 4.032809 5.249289 0.000000 2.144413 7.636403 3.057469 5.112536 4.314389 2.750369 4.926354 3.874710 6.565058 2.859340 1.107488 7.051483 4.933700 5.858896 4.213574 6.926881 7.272199 2.513861 2.688943 3.936490 1.805854 0.000000 2.064789 9.040829 4.162729 6.089063 5.498639 3.334721 5.544815 4.220477 7.609838 4.114930 1.100807 8.324039 6.276363 6.339760 4.130382 7.954938 8.152832 4.089451 3.538841 5.167755 1.807687 1.805488 0.000000 C10H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,7,8,9,12,5,3,4,6,2,1/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:23ON1C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s6s7;s4;s3;s1;s2s9;s5;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0006842 0.5080640 0.4223705 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= 4465 NPrTT= 22863 LenC2= 4202 LenP2D= 14699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.56D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.738205240239 -516.767514128670 -0.029308888431 -516.827240004331 -0.059725875661 -516.643554321413 0.183685682918 -516.903887457783 -0.260333136371 -516.914459086612 -0.010571628829 -516.914873238340 -0.000414151728 -516.914937925523 -0.000064687183 -516.914940600813 -0.000002675290 -516.915016431408 -0.000075830594 -516.915015928455 0.000000502953 -516.915016589171 -0.000000660716 -516.915016634262 -0.000000045092 -516.915016655274 -0.000000021012 -516.915016656458 -0.000000001184 -516.915016656515 -0.000000000057 -516.915016656531 -0.000000000016 -516.915016656534 -0.000000000003 -516.915016657 18 5.142359172265e+02 -2.465069849618e+03 8.028068303943e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 2.37D+02 9.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.03D+02 3.04D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 3.96D-01 6.31D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 2.56D-04 2.43D-03. 42 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.03D-08 2.05D-05. 4 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 1.57D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 6.06D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.104 -2.223 122.189 0.185 0.416 62.923 251.167 -15.703 248.271 -7.569 3.635 99.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.400S 2017-07-22T01:26:31.000+02:00 -18.77872 -14.01923 -9.96119 -9.95657 -9.95519 -9.94791 -9.93347 -9.92495 -9.91685 -9.91396 -9.91243 -9.89615 -0.95353 -0.84286 -0.79258 -0.73587 -0.70504 -0.66817 -0.63745 -0.61352 -0.55698 -0.52887 -0.47845 -0.46791 -0.43917 -0.42900 -0.41658 -0.40716 -0.39720 -0.38792 -0.37762 -0.37069 -0.35690 -0.33658 -0.32175 -0.31726 -0.30464 -0.29904 -0.29558 -0.28661 -0.23096 -0.22572 -0.21386 -0.04892 -0.04317 -0.01901 -0.00935 0.04086 0.06955 0.07873 0.09055 0.09320 0.11504 0.12045 0.12760 0.13876 0.14554 0.15918 0.16496 0.16724 0.17189 0.17964 0.18709 0.19007 0.19597 0.21848 0.23122 0.23960 0.25335 0.26420 0.27353 0.28082 0.29520 0.29763 0.30742 0.32573 0.32920 0.35631 0.35731 0.36398 0.36971 0.37571 0.37935 0.39194 0.40388 0.40976 0.42844 0.43273 0.44717 0.45893 0.48037 0.49406 0.50354 0.53465 0.54116 0.58640 0.59543 0.61473 0.62089 0.63402 0.65890 0.71696 0.73216 0.77038 0.80017 0.84505 0.85274 0.87175 0.89471 0.91099 0.92394 0.95290 0.96776 0.97305 1.01604 1.04445 1.06029 1.08690 1.09095 1.10480 1.13137 1.16098 1.16973 1.18178 1.27317 1.30673 1.31688 1.35735 1.43298 1.72349 22.28749 22.49346 22.51251 22.54056 22.58172 22.61879 22.63533 22.67224 22.70925 22.78525 31.48511 41.55424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.292240 -0.018986 0.336619 0.450393 -0.537806 0.147584 -0.367071 -0.347404 -0.534497 -0.818918 -0.519952 -0.152736 0.254672 0.231769 0.250319 0.258538 0.265147 0.228600 0.254528 0.234240 0.219470 0.221577 0.236154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.292240 -0.018986 0.336619 0.450393 -0.283134 0.147584 -0.135302 -0.097085 -0.010812 -0.101549 0.157249 -0.152736 0.00000 9.72372597e-01 -9.03079465e-01 4.22895133e-01 1.50104114e+02 -2.22290354e+00 1.22188845e+02 1.85154053e-01 4.15763863e-01 6.29233522e+01 -5.1821 -0.0005 0.0004 0.0007 9.5677 13.5666 22.6778 60.9127 87.9873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8870 60.8818 87.9704 111.2773 133.4677 161.4504 196.4463 211.6467 259.7137 293.9460 346.5894 368.0361 405.1605 452.6802 461.7555 534.1368 563.3864 588.0123 712.2749 721.9044 740.1604 824.4222 884.4210 918.5101 945.0239 953.1584 960.0818 964.4928 1000.8197 1048.1778 1112.1886 1112.8284 1147.3655 1154.5279 1198.3250 1208.7848 1235.6076 1271.1011 1302.3001 1374.2483 1394.5069 1412.3624 1435.0601 1441.7601 1458.5401 1467.5786 1469.9205 1481.5534 1493.8821 1586.7693 1620.5135 2203.9624 2957.3330 2976.7549 2977.9727 3027.3451 3043.3128 3059.9139 3097.7906 3114.9203 3122.0235 3127.3643 3160.6389 4.3423 2.9509 3.5390 5.4504 1.0406 1.0859 2.8222 3.2367 4.1985 4.3434 3.3232 6.3209 4.7675 3.8203 3.2315 5.6401 4.1350 4.0379 4.4880 5.3607 3.1372 1.4873 1.3773 4.1377 1.6513 3.3924 2.1627 3.3218 1.5938 1.5370 1.4224 1.7624 1.4967 1.4990 1.9338 1.1093 2.8362 1.3116 2.1299 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