Gaussian 09 GINC-KIMIK2023 CBGUSER 000264909 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000264909.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 7 14 12 5 5 6 12 7 8 9 10 15 11 16 11 17 18 13 19 20 21 22 23 24 1.374 1.4497 1.2054 1.1884 1.3587 1.4574 1.4677 1.4202 1.3978 1.4009 1.3992 1.091 1.398 1.0852 1.3971 1.0878 1.0908 1.4921 1.1017 1.1023 1.1019 1.0939 1.0938 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 5 6 3 4 4 7 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 4 12 12 12 19 19 20 1 1 1 22 22 23 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 6 12 12 4 7 8 8 6 9 9 10 15 15 11 16 16 11 17 17 10 18 18 4 13 13 19 20 21 20 21 21 22 23 24 23 24 24 117.8033 123.2958 119.2467 117.4174 119.5355 120.4224 120.116 119.461 114.1331 125.4153 120.4512 119.9997 119.818 120.1822 119.0444 121.1397 119.8157 120.1294 119.7068 120.1636 120.914 119.3009 119.7851 118.397 125.4652 116.1364 110.5781 111.9206 112.4274 107.6623 107.7224 106.2717 110.3049 110.3173 101.5096 112.1935 111.0298 110.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 14 14 7 7 7 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 14 14 14 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 9 22 23 24 3 3 7 8 7 8 2 13 2 13 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 19 20 21 19 20 21 -178.9115 1.3171 61.9117 -62.5936 179.6754 -1.1021 -178.7364 -91.23 88.4848 86.4447 -93.8404 -174.3211 5.2714 7.9064 -172.5012 -0.1895 179.5943 -179.9062 -0.1224 -179.5432 0.6035 0.1743 -179.6789 179.7998 -0.3166 0.0418 179.9254 -0.1476 -179.9759 179.705 -0.1232 -0.0138 179.9527 -179.899 0.0675 0.0666 -179.8997 179.8941 -0.0722 0.5015 -119.5265 120.9467 -179.0583 60.9136 -58.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5139 LenP2D= 17637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.02D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00310 0.00976 0.01023 0.01204 0.01650 0.01882 0.01983 0.02050 0.02091 0.02105 0.02109 0.02118 0.02121 0.02167 0.02507 0.03747 0.07176 0.07445 0.09970 0.10486 0.10637 0.15512 0.15896 0.15997 0.16002 0.16004 0.16023 0.16052 0.16094 0.16571 0.17100 0.22006 0.22510 0.24157 0.24359 0.24892 0.24996 0.25474 0.26918 0.28316 0.29468 0.32669 0.33176 0.33473 0.33555 0.33890 0.34218 0.34379 0.34697 0.34742 0.34984 0.35139 0.35964 0.37180 0.38968 0.40972 0.41649 0.43008 0.44936 0.45777 0.46008 0.50076 0.52840 0.69781 0.96327 RFO step: Lambda=-3.72222924D-08. 1 2 0.00050363 0.00000032 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.63501 2.77134 2.36807 2.39023 2.72817 2.72498 2.72635 2.69161 2.66048 2.67441 2.66883 2.06854 2.67013 2.06682 2.66836 2.06762 2.07027 2.86577 2.07885 2.08475 2.08376 2.09047 2.09183 2.07744 2.05597 2.14837 2.01182 2.12115 2.00203 2.07672 2.10431 2.10174 2.01802 2.18148 2.08364 2.09708 2.07869 2.10732 2.08862 2.10572 2.08883 2.08477 2.09604 2.10237 2.11005 2.08005 2.09309 2.08280 2.16806 2.03232 1.88304 1.93447 1.94554 1.91796 1.91926 1.86391 1.93727 1.93995 1.83239 1.92025 1.91665 1.91555 -3.06232 0.08990 1.02776 -1.11551 3.09768 -0.03615 -3.11330 -1.87889 1.23190 1.19433 -1.97806 -3.08866 0.04946 0.11627 -3.02880 0.01449 -3.13709 -3.09634 0.03526 -3.13184 0.02514 -0.02149 3.13549 3.10456 -0.03004 -0.02603 3.12255 -0.00149 -3.13766 3.12447 -0.01171 0.00334 -3.13686 3.13801 -0.00219 0.01061 -3.13239 -3.13642 0.00377 0.01045 -2.09018 2.11937 -3.12748 1.05507 -1.01856 -0.00001 -0.00002 -0.00008 -0.00003 0.00008 0.00000 0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00009 -0.00011 -0.00010 -0.00010 0.00002 0.00000 0.00018 0.00019 0.00020 0.00021 -0.00002 -0.00004 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00024 -0.00027 -0.00028 -0.00023 -0.00026 -0.00027 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00009 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00004 0.00004 -0.00007 -0.00004 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00005 0.00013 -0.00019 0.00011 -0.00010 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00051 0.00043 -0.00038 -0.00038 -0.00036 -0.00015 -0.00025 -0.00001 -0.00005 0.00010 0.00006 0.00027 0.00009 0.00017 -0.00001 0.00001 0.00008 0.00005 0.00013 -0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00006 -0.00010 -0.00002 -0.00005 0.00001 -0.00011 -0.00005 -0.00001 0.00005 -0.00008 -0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00128 -0.00152 -0.00148 -0.00109 -0.00133 -0.00129 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00005 0.00004 0.00003 -0.00006 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00016 -0.00019 0.00012 -0.00011 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00059 0.00052 -0.00048 -0.00048 -0.00047 -0.00013 -0.00025 0.00017 0.00014 0.00030 0.00027 0.00025 0.00006 0.00012 -0.00007 0.00000 0.00007 0.00004 0.00010 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00007 -0.00008 -0.00001 -0.00004 0.00001 -0.00009 -0.00003 -0.00001 0.00005 -0.00008 -0.00002 0.00007 0.00001 0.00001 -0.00004 -0.00152 -0.00179 -0.00176 -0.00132 -0.00159 -0.00156 2.63498 2.77133 2.36807 2.39019 2.72815 2.72503 2.72639 2.69161 2.66045 2.67441 2.66883 2.06854 2.67011 2.06682 2.66835 2.06761 2.07027 2.86575 2.07884 2.08471 2.08380 2.09045 2.09182 2.07744 2.05592 2.14840 2.01185 2.12109 2.00199 2.07673 2.10427 2.10176 2.01803 2.18147 2.08364 2.09705 2.07871 2.10732 2.08861 2.10572 2.08884 2.08477 2.09604 2.10236 2.11006 2.08004 2.09309 2.08276 2.16809 2.03233 1.88306 1.93463 1.94535 1.91808 1.91915 1.86391 1.93728 1.93991 1.83236 1.92027 1.91667 1.91557 -3.06173 0.09042 1.02728 -1.11599 3.09721 -0.03628 -3.11356 -1.87872 1.23204 1.19463 -1.97780 -3.08841 0.04951 0.11639 -3.02886 0.01450 -3.13702 -3.09631 0.03536 -3.13185 0.02518 -0.02153 3.13549 3.10456 -0.02997 -0.02611 3.12254 -0.00153 -3.13765 3.12437 -0.01175 0.00333 -3.13681 3.13793 -0.00221 0.01068 -3.13237 -3.13640 0.00372 0.00893 -2.09197 2.11761 -3.12880 1.05349 -1.02012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.002761 0.000504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.630415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 7 14 12 5 5 6 12 7 8 9 10 15 11 16 11 17 18 13 19 20 21 22 23 24 1.3944 1.4665 1.2531 1.2649 1.4437 1.442 1.4427 1.4243 1.4079 1.4152 1.4123 1.0946 1.413 1.0937 1.412 1.0941 1.0955 1.5165 1.1001 1.1032 1.1027 1.1062 1.1069 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 5 6 3 4 4 7 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 4 12 12 12 19 19 20 1 1 1 22 22 23 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 6 12 12 4 7 8 8 6 9 9 10 15 15 11 16 16 11 17 17 10 18 18 4 13 13 19 20 21 20 21 21 22 23 24 23 24 24 117.7985 123.0923 115.2688 121.5331 114.7079 118.9871 120.5683 120.4208 115.6238 124.9896 119.3839 120.1537 119.1 120.7403 119.6689 120.6489 119.6809 119.4484 120.0941 120.4568 120.8968 119.1781 119.925 119.3355 124.2207 116.4434 107.89 110.8372 111.4714 109.8908 109.9653 106.7939 110.9973 111.1509 104.9883 110.022 109.8157 109.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 14 14 7 7 7 6 12 5 5 12 12 5 5 6 6 4 4 8 8 4 4 7 7 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 7 7 14 14 14 5 5 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 6 9 22 23 24 3 3 7 8 7 8 2 13 2 13 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 19 20 21 19 20 -175.4581 5.1507 58.8863 -63.9141 177.4838 -2.0713 -178.3791 -107.6523 70.5829 68.4301 -113.3347 -176.9672 2.8338 6.6619 -173.5372 0.8304 -179.742 -177.4075 2.0201 -179.4412 1.4404 -1.2314 179.6502 177.8784 -1.7211 -1.4915 178.9089 -0.0851 -179.7748 179.0187 -0.671 0.1912 -179.7288 179.7947 -0.1253 0.6079 -179.4727 -179.7035 0.2159 0.5989 -119.7586 121.4311 -179.1912 60.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.564415 0.000000 3.625188 4.496622 0.000000 2.719964 2.300005 2.202348 0.000000 3.380299 3.513949 1.188363 1.358742 0.000000 2.345307 2.726894 2.750880 1.457404 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0.68519 0.92518 0.84666 0.87936 0.18060 0.14107 0.13820 0.51522 0.23800 0.51826 0.23159 0.51814 0.24615 0.51784 0.25102 0.50476 0.25110 0.50218 0.23974 0.50205 0.23939 0.51602 0.25507 0.51627 0.25576 0.51361 0.23953 -1.4944 -0.9450 -1.8923 2.5898 -66.6855 -75.9663 -87.4446 1.0551 2.8249 14.3447 10.0133 0.7325 -10.7458 1.0551 2.8249 14.3447 -11.8200 -30.2582 -13.8371 -22.7122 -1.2736 -9.7414 -19.8797 -8.8793 1.6650 1.3289 -1658.7662 -766.9744 -735.4495 9.4423 -57.6002 11.0080 -30.1079 -55.3970 -41.7648 -428.1506 -444.8498 -241.3943 2.8846 -16.0990 20.3230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135597 0.000000 4.043627 4.603822 0.000000 2.726231 2.328791 2.282680 0.000000 3.648406 3.590379 1.264854 1.443684 0.000000 2.385551 2.817350 2.760657 1.441996 2.537093 0.000000 1.394385 3.214499 3.690556 2.469573 3.529642 1.424341 0.000000 3.689581 3.761198 3.146521 2.475147 3.261556 1.407865 2.457960 0.000000 2.492068 4.333971 4.695321 3.763140 4.771982 2.451484 1.415239 2.832002 0.000000 4.229099 4.761606 4.272610 3.767120 4.572734 2.444210 2.838627 1.412282 2.457505 0.000000 3.756074 4.986022 4.925097 4.255626 5.184519 2.813723 2.445207 2.439103 1.412972 1.412033 0.000000 3.066021 1.253130 3.566308 1.442723 2.438003 2.517314 3.204909 3.556013 4.521939 4.781018 5.160565 0.000000 4.144372 2.451039 3.999323 2.515915 2.735595 3.862690 4.549179 4.857635 5.926735 6.168384 6.607528 1.516503 0.000000 1.466532 4.216085 5.382303 4.189161 5.065267 3.730030 2.449973 4.906115 2.895244 5.144093 4.307150 4.369617 5.350999 0.000000 4.547891 4.061459 3.078054 2.688872 3.188349 2.163159 3.443270 1.094625 3.926479 2.184750 3.437729 3.712283 4.821599 5.859835 0.000000 2.779851 4.995865 5.577530 4.651770 5.643810 3.449431 2.185691 3.925624 1.093713 3.442965 2.173282 5.278425 6.635099 2.588900 5.020137 0.000000 5.322808 5.636232 4.932125 4.649812 5.335319 3.435359 3.932749 2.177452 3.448848 1.094136 2.181103 5.660019 7.004673 6.216723 2.520451 4.344916 0.000000 4.652792 5.974101 5.920926 5.351129 6.256425 3.909235 3.433563 3.433232 2.169342 2.176574 1.095540 6.228425 7.688382 4.960661 4.347252 2.488658 2.513176 0.000000 4.701431 2.559223 5.087427 3.421056 3.823954 4.641056 5.201962 5.633063 6.534247 6.886082 7.261216 2.129536 1.100083 5.748255 5.617788 7.168815 7.720437 8.313323 0.000000 4.004856 3.166788 3.885762 2.815613 2.710078 4.154302 4.649389 5.288046 6.063762 6.565580 6.881874 2.169578 1.103204 5.112709 5.354023 6.681098 7.463684 7.959261 1.803622 0.000000 4.951894 3.182064 3.849122 2.810299 2.645465 4.212170 5.151834 4.966158 6.498117 6.352728 6.998636 2.177125 1.102680 6.257081 4.689569 7.311029 7.071705 8.088173 1.804015 1.770852 0.000000 2.130045 4.240716 6.126363 4.671400 5.750304 4.062005 2.754586 5.106691 2.881160 5.180614 4.228773 4.694445 5.801027 1.106230 6.094987 2.407444 6.210430 4.759790 6.060515 5.731733 6.735046 0.000000 2.132501 5.157568 5.538868 4.754382 5.465341 4.132755 2.792636 5.165938 2.886429 5.215837 4.240804 5.192648 6.174745 1.106948 6.166271 2.368112 6.242737 4.753948 6.681112 5.856707 7.005976 1.813173 0.000000 2.047720 4.444081 5.766023 4.571340 5.317261 4.430536 3.321411 5.721374 3.965073 6.118022 5.370386 4.529343 5.239459 1.099335 6.593587 3.683168 7.204599 6.055732 5.534564 4.849493 6.219643 1.804662 1.804556 0.000000 0.9030802 0.5911618 0.4704530 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5130 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.862540568668 -682.567406515076 0.295134053592 -682.996152961209 -0.428746446133 -683.156919511165 -0.160766549956 -683.155615254473 0.001304256692 -683.175929148712 -0.020313894239 -683.179733167496 -0.003804018784 -683.179800339106 -0.000067171610 -683.179814469485 -0.000014130379 -683.179804326022 0.000010143462 -683.179804113995 0.000000212028 -683.179804544236 -0.000000430241 -683.179804562216 -0.000000017980 -683.179804593896 -0.000000031680 -683.179804598032 -0.000000004136 -683.179804598142 -0.000000000110 -683.179804598153 -0.000000000010 -683.179804598155 -0.000000000002 -683.179804598 18 6.809129265717e+02 -3.386284230521e+03 1.127625929281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87939842e-01 -3.71787640e-01 -7.44479900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009157898 -0.003228361 0.000051079 -0.022552323 0.039470087 -0.050476412 -0.084551007 -0.038702063 0.078296190 -0.028318448 0.022224631 -0.034757844 0.111867148 0.017004443 -0.051590947 -0.000717429 0.003199899 0.002511208 0.010964706 0.004494529 0.007283550 0.006566297 0.001211536 0.003741805 -0.001815698 -0.003405128 -0.003194619 -0.005012247 0.009250113 0.004406825 -0.010044692 0.002856837 -0.000735400 0.013586027 -0.036831314 0.050241694 0.018523731 -0.005742181 0.002396404 0.013147042 -0.004467825 0.000958666 0.002497668 0.001157491 0.001195559 -0.002942311 -0.003766844 -0.003243238 -0.002029742 0.003688964 0.001800452 -0.003202106 0.000629965 -0.000458956 -0.003961216 0.002126172 -0.001687081 -0.002354830 -0.001350000 0.001694056 -0.002251963 -0.000539687 0.002325581 -0.004743181 0.000599030 -0.006987942 -0.007125480 -0.004761927 0.000919464 -0.004687845 -0.005118365 -0.004690094 0.111867148 0.024427885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.199131521064 -683.199149294162 -0.000017773098 -683.199148459178 0.000000834984 -683.199149437083 -0.000000977905 -683.199149433231 0.000000003852 -683.199149467609 -0.000000034378 -683.199149468050 -0.000000000441 -683.199149468076 -0.000000000026 -683.199149468071 0.000000000005 -683.199149468 9 6.801028043664e+02 -3.369323807708e+03 1.119729350694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809906 -18.807682 -18.764883 -14.133711 -14.080761 -10.027955 -9.983943 -9.961328 -9.958102 -9.924168 -9.922999 -9.920668 -9.914505 -9.906979 -1.070106 -0.987379 -0.975985 -0.882963 -0.789081 -0.714391 -0.696937 -0.678794 -0.650267 -0.631870 -0.579476 -0.558012 -0.518925 -0.482892 -0.465888 -0.453973 -0.442403 -0.425552 -0.423588 -0.420198 -0.407585 -0.391354 -0.385160 -0.376887 -0.362099 -0.357089 -0.347948 -0.345927 -0.338730 -0.325743 -0.296524 -0.289155 -0.263301 -0.238784 -0.230465 -0.210767 -0.202371 -0.127896 -0.061342 -0.040349 -0.036205 0.028776 0.068635 0.080565 0.083739 0.101454 0.106840 0.122786 0.130748 0.134856 0.139521 0.143650 0.159759 0.160366 0.172750 0.176600 0.186203 0.190854 0.207843 0.221476 0.231266 0.242231 0.247809 0.251374 0.260775 0.274255 0.279834 0.285649 0.293478 0.300420 0.325878 0.339659 0.345244 0.356454 0.360255 0.371575 0.378707 0.388277 0.390640 0.401654 0.407684 0.416682 0.434718 0.438936 0.456871 0.472176 0.492638 0.501363 0.507095 0.550725 0.567513 0.586475 0.594436 0.600330 0.610279 0.625010 0.626492 0.645127 0.655623 0.694759 0.744837 0.764044 0.791765 0.804583 0.818270 0.849669 0.869129 0.873888 0.898312 0.915708 0.937669 0.939953 0.972695 0.982554 1.016366 1.040784 1.053455 1.064365 1.094312 1.109299 1.133653 1.146573 1.168127 1.209345 1.254411 1.296777 1.335888 1.445167 1.490681 1.633374 1.696641 1.784755 22.277851 22.395753 22.504120 22.530498 22.571707 22.608721 22.647396 22.656934 22.763373 31.310319 31.495322 41.476218 41.535421 41.550886 29.116204 29.116236 29.116816 22.048525 22.043346 15.958233 15.955656 15.958230 15.954923 15.954780 15.955904 15.954513 15.955900 15.954647 2.535030 2.505106 2.573032 2.304040 1.596837 1.641987 1.691189 1.692236 1.828155 2.006141 1.637832 1.531277 1.514806 1.670883 2.266211 1.405986 1.641977 1.322356 1.210289 1.445311 1.272401 1.452365 1.464454 1.783096 1.472877 1.941122 1.384232 1.451370 1.466802 1.538731 1.980377 1.653422 2.003400 1.477211 2.363000 2.021641 2.260309 2.519357 1.625068 1.706943 2.038691 1.981870 2.386045 1.677369 1.244274 1.649130 2.367296 1.224369 1.268744 1.299764 1.333793 1.643591 1.836732 1.230511 1.202628 1.487210 1.878443 1.676961 1.367336 1.503118 1.703444 1.293592 1.520788 1.323767 1.681868 1.382382 1.437905 1.854246 1.690508 1.878595 1.809698 1.695163 1.695197 1.955979 1.806194 1.607492 2.043214 1.912610 2.679192 2.016333 1.892831 1.903620 1.814583 2.009329 2.083369 1.954905 2.832223 2.162352 2.087092 2.267358 2.268957 2.111382 2.904258 2.040818 2.680617 2.218735 2.019700 2.322386 2.182068 2.808038 2.478115 2.510222 2.575950 2.577706 2.739849 2.866170 2.935886 2.903011 2.791236 2.910809 2.848893 2.531621 3.004618 2.884616 2.939444 2.536764 2.607468 2.556301 2.633156 2.752160 2.692530 2.985989 3.144375 2.823847 2.879121 2.910264 3.130385 3.410486 3.779350 5.000335 5.105012 5.442830 57.408025 57.405310 57.390370 57.408299 57.405659 57.388169 57.396317 57.397005 57.382820 80.071379 80.075956 105.845851 105.844442 105.841087 6.801028043664D+02 PT2054.100S Mon Mar 5 20:07:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.257747 -0.162361 -0.178928 -0.293376 0.050529 0.331203 0.252773 -0.302756 -0.355575 -0.243293 -0.223963 0.260385 -0.768417 -0.536782 0.246775 0.250143 0.235709 0.231143 0.244139 0.258087 0.258560 0.228915 0.227969 0.246867 0.00000 -10.02795 -9.98394 -9.96133 -9.95810 -9.92417 -9.92300 -9.92067 -9.91451 -9.90698 -1.07011 -0.98738 -0.97598 -0.88296 -0.78908 -0.71439 -0.69694 -0.67879 -0.65027 -0.63187 -0.57948 -0.55801 -0.51892 -0.48289 -0.46589 -0.45397 -0.44240 -0.42555 -0.42359 -0.42020 -0.40759 -0.39135 -0.38516 -0.37689 -0.36210 -0.35709 -0.34795 -0.34593 -0.33873 -0.32574 -0.29652 -0.28915 -0.26330 -0.23878 -0.23046 -0.21077 -0.20237 -0.12790 -0.06134 -0.04035 -0.03620 0.02878 0.06864 0.08056 0.08374 0.10145 0.10684 0.12279 0.13075 0.13486 0.13952 0.14365 0.15976 0.16037 0.17275 0.17660 0.18620 0.19085 0.20784 0.22148 0.23127 0.24223 0.24781 0.25137 0.26077 0.27425 0.27983 0.28565 0.29348 0.30042 0.32588 0.33966 0.34524 0.35645 0.36026 0.37158 0.37871 0.38828 0.39064 0.40165 0.40768 0.41668 0.43472 0.43894 0.45687 0.47218 0.49264 0.50136 0.50710 0.55073 0.56751 0.58648 0.59444 0.60033 0.61028 0.62501 0.62649 0.64513 0.65562 0.69476 0.74484 0.76404 0.79177 0.80458 0.81827 0.84967 0.86913 0.87389 0.89831 0.91571 0.93767 0.93995 0.97270 0.98255 1.01637 1.04078 1.05346 1.06437 1.09431 1.10930 1.13365 1.14657 1.16813 1.20934 1.25441 1.29678 1.33589 1.44517 1.49068 1.63337 1.69664 1.78475 22.27785 22.39575 22.50412 22.53050 22.57171 22.60872 22.64740 22.65693 22.76337 31.31032 31.49532 41.47622 41.53542 41.55089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80991 -18.80768 -18.76488 -14.13371 -14.08076 -10.02795 -9.98394 -9.96133 -9.95810 -9.92417 -9.92300 -9.92067 -9.91451 -9.90698 -1.07011 -0.98738 -0.97598 -0.88296 -0.78908 -0.71439 -0.69694 -0.67879 -0.65027 -0.63187 -0.57948 -0.55801 -0.51892 -0.48289 -0.46589 -0.45397 -0.44240 -0.42555 -0.42359 -0.42020 -0.40759 -0.39135 -0.38516 -0.37689 -0.36210 -0.35709 -0.34795 -0.34593 -0.33873 -0.32574 -0.29652 -0.28915 -0.26330 -0.23878 -0.23046 -0.21077 -0.20237 -0.12790 -0.06134 -0.04035 -0.03620 0.02878 0.06864 0.08056 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S 1.13231 0.85937 0.94380 0.90335 1.18228 1.07807 1.17385 0.38449 0.26428 0.34359 1.13255 0.85912 0.97968 0.86063 1.29719 0.99121 1.07868 0.40446 0.33951 0.25948 1.13274 0.85885 0.99395 0.92353 1.21644 1.00098 1.07663 0.34784 0.35729 0.29759 1.15945 0.83062 0.84200 0.78973 0.96293 1.09226 0.95307 0.14622 0.39953 0.11803 1.16059 0.82943 0.97119 0.86504 1.07950 0.76242 0.81429 0.15832 0.22600 0.05053 1.17426 0.81407 0.75339 0.33936 0.79335 0.91090 0.90066 -0.13357 -0.00807 0.09506 1.17445 0.81385 0.77748 0.31694 0.91457 0.79063 0.82655 -0.01112 0.02814 0.10403 1.17441 0.81404 0.75858 0.53272 0.92636 0.86031 0.82082 0.08068 0.14548 0.19802 1.17431 0.81412 0.74701 0.53233 0.89403 0.89063 0.85503 0.07048 0.14152 0.22335 1.17438 0.81420 0.75259 0.52807 0.90350 0.88220 0.83131 0.00914 0.16337 0.17976 1.17443 0.81411 0.75658 0.54554 0.93726 0.85316 0.80749 0.13441 0.06811 0.13292 1.17465 0.81408 0.80485 0.23893 0.89451 0.73149 0.81841 0.06485 0.13582 0.07275 1.17417 0.81429 0.72813 0.70754 0.85427 0.93371 0.95709 0.15109 0.21249 0.21754 1.17435 0.81430 0.74897 0.69112 0.92219 0.85947 0.85273 0.18753 0.14946 0.13254 0.51301 0.24026 0.51468 0.24086 0.51476 0.25095 0.51535 0.25527 0.50526 0.25065 0.50249 0.24245 0.50282 0.24373 0.51083 0.25874 0.51148 0.26480 0.51258 0.23909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.265407 -0.202514 -0.205830 -0.293851 0.082701 0.360597 0.264474 -0.311425 -0.342810 -0.238512 -0.224014 0.249665 -0.750331 -0.532666 0.246737 0.244455 0.234289 0.229383 0.244092 0.255059 0.253442 0.230427 0.223715 0.248322 0.00000 -7.11509039e-01 -4.55892380e-01 -6.12323208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8085 -1.1588 -1.5564 2.6525 -67.4766 -73.8693 -89.8465 0.3378 3.3715 12.8638 9.5875 3.1948 -12.7824 0.3378 3.3715 12.8638 -19.8536 -33.2227 -19.7595 -17.8155 -3.8300 -7.4043 -27.2037 -16.4073 2.0441 -2.9653 -1692.2964 -658.3588 -911.9637 22.2752 -46.5638 40.5803 -86.1229 -41.8425 -93.4406 -408.8572 -480.4369 -226.0080 -14.2990 -12.5292 21.7247 0 -683.1991495 9.235E-9 2.501E-5 7.1280995,2.3752708,-9.5033703,0.2511519,2.5066606,9.5639252 C01 [X(C9H10N2O3)] -0.711509 -0.4558924 -0.6123232 @ -0.000005685 -0.000009715 0.000007105 0.000012145 -0.000009924 0.000078401 0.000016661 0.000008537 -0.000021760 -0.000061730 0.000017095 -0.000006252 0.000017698 -0.000037608 0.000087674 -0.000013153 0.000007005 -0.000016550 -0.000016759 -0.000011541 -0.000004608 0.000017917 -0.000006978 0.000003560 0.000000944 0.000006201 -0.000001363 -0.000005386 -0.000008079 -0.000001583 0.000016263 0.000002223 0.000000408 0.000042296 0.000033982 -0.000126644 -0.000018260 -0.000039242 -0.000021072 -0.000009726 0.000011456 -0.000007458 0.000001085 0.000000140 -0.000003291 -0.000001062 0.000003209 0.000005449 0.000003663 -0.000002417 -0.000000427 0.000001824 -0.000000583 0.000001987 0.000000980 -0.000001554 0.000006255 0.000000395 0.000012378 0.000008756 -0.000003479 0.000016516 -0.000003580 0.000000122 -0.000001731 0.000007556 0.000001408 0.000005045 0.000003919 0.000001841 0.000005585 0.000003519 184.10789999999997 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264909 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19229.inp" -scrdir="/scratch/" chk=000264909-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 000264909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 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 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| 0.000114 0.000036 0.031923 0.007469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.2924754514 160 376 160 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135597 0.000000 4.043627 4.603823 0.000000 2.726231 2.328792 2.282680 0.000000 3.648406 3.590379 1.264854 1.443684 0.000000 2.385552 2.817350 2.760658 1.441996 2.537093 0.000000 1.394385 3.214499 3.690556 2.469573 3.529642 1.424341 0.000000 3.689581 3.761198 3.146521 2.475147 3.261556 1.407865 2.457960 0.000000 2.492069 4.333971 4.695321 3.763140 4.771982 2.451484 1.415240 2.832002 0.000000 4.229099 4.761607 4.272610 3.767119 4.572733 2.444210 2.838627 1.412282 2.457505 0.000000 3.756074 4.986022 4.925097 4.255626 5.184518 2.813722 2.445207 2.439103 1.412971 1.412033 0.000000 3.066021 1.253130 3.566309 1.442724 2.438003 2.517314 3.204910 3.556014 4.521940 4.781018 5.160565 0.000000 4.144372 2.451039 3.999324 2.515916 2.735595 3.862690 4.549180 4.857635 5.926736 6.168384 6.607528 1.516503 0.000000 1.466532 4.216085 5.382303 4.189161 5.065267 3.730030 2.449973 4.906115 2.895244 5.144093 4.307150 4.369617 5.350999 0.000000 4.547891 4.061459 3.078055 2.688871 3.188348 2.163159 3.443270 1.094626 3.926479 2.184750 3.437729 3.712283 4.821599 5.859835 0.000000 2.779851 4.995866 5.577530 4.651770 5.643810 3.449431 2.185691 3.925624 1.093714 3.442965 2.173282 5.278425 6.635099 2.588900 5.020137 0.000000 5.322808 5.636232 4.932126 4.649812 5.335319 3.435359 3.932749 2.177452 3.448847 1.094136 2.181103 5.660019 7.004673 6.216723 2.520452 4.344917 0.000000 4.652792 5.974101 5.920926 5.351128 6.256424 3.909235 3.433562 3.433231 2.169341 2.176574 1.095540 6.228425 7.688381 4.960660 4.347252 2.488658 2.513176 0.000000 4.701431 2.559222 5.087427 3.421057 3.823954 4.641056 5.201962 5.633062 6.534248 6.886081 7.261216 2.129535 1.100082 5.748255 5.617788 7.168815 7.720436 8.313322 0.000000 4.004856 3.166788 3.885762 2.815614 2.710078 4.154302 4.649389 5.288046 6.063763 6.565580 6.881874 2.169578 1.103204 5.112709 5.354023 6.681099 7.463684 7.959260 1.803623 0.000000 4.951894 3.182064 3.849122 2.810300 2.645465 4.212170 5.151835 4.966159 6.498118 6.352728 6.998636 2.177125 1.102680 6.257081 4.689570 7.311030 7.071705 8.088173 1.804015 1.770853 0.000000 2.130045 4.240715 6.126363 4.671400 5.750304 4.062005 2.754586 5.106691 2.881160 5.180614 4.228773 4.694445 5.801027 1.106230 6.094988 2.407444 6.210430 4.759790 6.060515 5.731732 6.735046 0.000000 2.132501 5.157568 5.538867 4.754381 5.465341 4.132755 2.792635 5.165937 2.886429 5.215837 4.240804 5.192648 6.174746 1.106948 6.166271 2.368111 6.242736 4.753947 6.681112 5.856707 7.005977 1.813173 0.000000 2.047721 4.444081 5.766023 4.571341 5.317262 4.430537 3.321411 5.721374 3.965074 6.118023 5.370387 4.529343 5.239460 1.099336 6.593588 3.683168 7.204600 6.055732 5.534565 4.849494 6.219644 1.804661 1.804556 0.000000 C9H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,14,10,11,8,9,12,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24OO1O1NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s9s10;s2s4;s12;s1;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9030801 0.5911618 0.4704529 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= 5460 NPrTT= 28290 LenC2= 5130 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.58D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.855591944312 -682.829028433670 0.026563510642 -682.694023593222 0.135004840447 -680.724824960627 1.969198632595 -680.724857052347 -0.000032091720 -680.712485330317 0.012371722030 -681.115497563505 -0.403012233188 -663.845756447436 17.269741116068 -680.731551519375 -16.885795071938 -682.895263239990 -2.163711720616 -682.162754839386 0.732508400604 -683.030668235116 -0.867913395730 -683.162687787413 -0.132019552297 -683.190135966702 -0.027448179289 -683.197981698519 -0.007845731817 -683.199058042263 -0.001076343744 -683.199111547006 -0.000053504742 -683.199133643910 -0.000022096904 -683.199138881764 -0.000005237854 -683.199139855762 -0.000000973998 -683.199140351377 -0.000000495615 -683.199140395611 -0.000000044234 -683.199140407097 -0.000000011486 -683.199140407617 -0.000000000521 -683.199140407664 -0.000000000047 -683.199140407680 -0.000000000016 -683.199140408 26 6.801028195026e+02 -3.369323831770e+03 1.119729396408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.01D+02 7.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.33D+02 2.55D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 7.63D-01 7.47D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 6.37D-04 2.48D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 8.80D-08 3.40D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 7.29D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.65D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.711 -4.745 130.783 -8.445 -1.789 92.592 258.297 -3.315 270.769 -28.916 -38.981 213.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1130S Mon Mar 5 20:12:30 2018 -18.80990 -18.80768 -18.76489 -14.13371 -14.08076 -10.02796 -9.98393 -9.96133 -9.95810 -9.92416 -9.92300 -9.92066 -9.91450 -9.90698 -1.07010 -0.98738 -0.97599 -0.88296 -0.78908 -0.71439 -0.69693 -0.67880 -0.65027 -0.63187 -0.57947 -0.55801 -0.51892 -0.48289 -0.46589 -0.45397 -0.44241 -0.42555 -0.42359 -0.42020 -0.40758 -0.39136 -0.38516 -0.37689 -0.36210 -0.35709 -0.34795 -0.34592 -0.33873 -0.32574 -0.29652 -0.28915 -0.26330 -0.23878 -0.23047 -0.21076 -0.20237 -0.12790 -0.06134 -0.04035 -0.03620 0.02878 0.06864 0.08057 0.08374 0.10145 0.10684 0.12279 0.13075 0.13485 0.13952 0.14365 0.15976 0.16037 0.17274 0.17660 0.18621 0.19087 0.20785 0.22148 0.23127 0.24222 0.24781 0.25136 0.26078 0.27425 0.27982 0.28566 0.29348 0.30042 0.32589 0.33967 0.34528 0.35646 0.36026 0.37161 0.37869 0.38827 0.39063 0.40163 0.40771 0.41668 0.43471 0.43892 0.45687 0.47220 0.49265 0.50139 0.50709 0.55071 0.56750 0.58645 0.59444 0.60032 0.61028 0.62502 0.62653 0.64512 0.65565 0.69476 0.74485 0.76403 0.79175 0.80458 0.81829 0.84967 0.86914 0.87389 0.89831 0.91571 0.93765 0.93994 0.97271 0.98255 1.01637 1.04080 1.05348 1.06436 1.09431 1.10930 1.13367 1.14660 1.16813 1.20935 1.25441 1.29678 1.33589 1.44518 1.49068 1.63337 1.69663 1.78476 22.27786 22.39575 22.50412 22.53050 22.57172 22.60872 22.64740 22.65694 22.76338 31.31032 31.49533 41.47622 41.53541 41.55089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.265466 -0.202467 -0.205836 -0.293841 0.082714 0.360547 0.264782 -0.311443 -0.342975 -0.238497 -0.224016 0.249549 -0.750322 -0.532672 0.246769 0.244442 0.234283 0.229364 0.244104 0.255060 0.253448 0.230437 0.223706 0.248330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.265466 -0.202467 -0.205836 -0.293841 0.082714 0.360547 0.264782 -0.064674 -0.098533 -0.004214 0.005348 0.249549 0.002290 0.169801 0.00000 7.43401669e-01 7.30057396e-01 5.79235063e-02 1.44711034e+02 -4.74502716e+00 1.30783378e+02 -8.44547846e+00 -1.78905677e+00 9.25920513e+01 -7.0299 -4.8303 -0.0005 0.0003 0.0007 4.5746 27.0285 68.9642 78.7563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9410 68.9627 78.7415 93.7489 113.2655 143.3917 173.3668 191.1026 225.3275 231.3435 262.0104 310.9574 332.5655 382.3981 441.2521 464.9717 501.2900 513.5267 538.3024 567.5035 605.1693 633.2582 700.8108 727.8787 753.4383 772.9800 841.6547 876.3459 932.6972 975.8422 985.4778 988.7921 1022.7992 1036.4638 1043.3741 1110.5414 1113.5211 1151.7959 1174.0362 1181.0338 1235.1466 1269.7229 1300.9839 1384.7679 1385.7196 1400.0997 1429.9448 1445.5063 1447.8263 1455.9593 1467.6019 1468.8430 1485.5810 1593.5654 1607.1976 1641.8247 2968.4896 3012.6833 3061.2363 3102.7453 3132.4516 3137.7810 3138.3049 3151.6331 3165.9049 3176.9473 5.9799 3.4956 5.2394 3.8547 5.8555 1.0531 2.7143 7.3510 4.8379 1.4595 4.6910 4.1541 3.6798 6.3721 10.7714 3.7740 5.4488 4.0959 3.6953 5.4099 3.8129 4.9106 5.9102 3.8812 1.3384 6.0322 1.4918 3.5328 1.4802 1.4268 5.4809 6.2711 2.4974 1.6972 1.9557 1.8950 1.2918 1.4848 1.1383 1.9413 3.3016 1.7010 3.8843 3.3915 1.5980 10.7393 1.4127 1.1495 1.6486 1.0503 1.0879 1.1247 2.1161 7.2968 6.6578 9.3452 1.0326 1.0361 1.1044 1.0969 1.0999 1.0862 1.1019 1.0903 1.0940 1.1003 0.0026 0.0098 0.0191 0.0200 0.0443 0.0128 0.0481 0.1582 0.1447 0.0460 0.1897 0.2367 0.2398 0.5490 1.2357 0.4807 0.8067 0.6364 0.6309 1.0265 0.8227 1.1602 1.7102 1.2115 0.4477 2.1236 0.6226 1.5985 0.7587 0.8005 3.1361 3.6125 1.5393 1.0742 1.2544 1.3770 0.9437 1.1606 0.9244 1.5954 2.9676 1.6157 3.8735 3.8317 1.8079 12.4035 1.7020 1.4151 2.0360 1.3118 1.3806 1.4297 2.7515 10.9175 10.1325 14.8420 5.3611 5.5408 6.0978 6.2215 6.3586 6.3011 6.3942 6.3808 6.4603 6.5433 0.6056 5.8842 6.3517 2.8678 1.9824 0.0822 0.2068 7.5764 1.3166 0.2655 1.1271 1.4873 5.5333 1.5144 12.8960 6.9561 24.9259 1.1410 2.7569 4.1823 1.7049 55.8249 40.7937 14.7106 55.8101 53.7003 36.0878 134.4218 2.7173 4.2061 43.2684 23.5684 3.5685 6.3091 11.1938 52.9634 3.8772 8.2449 15.3497 54.5824 99.4445 73.9138 112.0276 23.4861 68.1396 178.6760 20.4353 20.5089 6.6838 19.4750 39.4841 51.5033 45.9131 8.3826 36.9157 105.9983 58.3088 1.0939 36.1421 5.1124 18.3771 1.4867 12.8668 8.5522 17.1307 12.1684 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.04 0.10 -0.03 -0.14 -0.13 0.07 0.29 0.17 -0.01 0.01 -0.03 0.03 0.16 0.09 -0.01 0.01 -0.04 0.00 -0.02 0.03 -0.02 0.03 -0.14 0.00 -0.03 0.03 -0.03 0.03 -0.15 -0.01 0.00 -0.06 -0.03 -0.09 -0.10 -0.03 -0.11 -0.12 0.04 -0.09 0.27 -0.04 0.05 -0.20 0.01 -0.05 0.10 -0.04 0.05 -0.22 -0.01 0.00 -0.06 -0.05 -0.21 -0.19 -0.06 -0.01 -0.17 0.01 -0.13 -0.02 0.07 0.01 0.33 0.01 -0.21 0.28 0.05 -0.11 0.34 0.08 0.04 0.05 0.03 0.15 0.13 -0.03 0.00 0.02 -0.01 0.04 0.05 -0.03 -0.01 0.00 -0.01 0.04 0.05 0.03 0.02 0.02 -0.04 0.02 0.03 0.02 -0.01 -0.04 -0.05 -0.01 -0.02 -0.02 -0.02 -0.06 -0.01 0.00 0.01 -0.08 -0.27 -0.18 0.11 0.04 -0.06 -0.07 0.04 0.06 0.05 -0.02 -0.07 -0.08 -0.02 -0.03 -0.02 -0.04 -0.10 -0.07 -0.26 -0.19 -0.31 -0.41 -0.15 0.07 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