Gaussian 09 GINC-KIMIK2070 CBGUSER 000285114 EM64L-G09RevD.01 27-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 198.11129999999991 0 1 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4772.inp" -scrdir="/scratch/" chk=000285114.chk nprocshared=4 mem=3GB #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 000285114 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 5 5 15 24 15 10 7 9 12 8 13 10 16 11 17 11 18 19 20 21 14 22 15 23 1.2202 1.2201 1.3765 0.9959 1.2112 1.477 1.4176 1.4057 1.4894 1.3999 1.4705 1.402 1.0978 1.392 1.0914 1.4042 1.0965 1.1021 1.0997 1.1024 1.3402 1.1004 1.4718 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 1 1 2 7 7 9 6 6 8 7 7 10 6 6 11 5 5 8 9 9 10 6 6 6 19 19 20 7 7 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 24 2 10 10 9 12 12 8 13 13 10 16 16 11 17 17 8 11 11 10 18 18 19 20 21 20 21 21 14 22 22 15 23 23 4 14 14 112.4357 124.8978 117.5208 117.5814 119.4474 120.7297 119.8219 119.8149 120.3846 119.7969 119.6513 120.7913 119.5555 120.9188 119.6891 119.392 119.4575 119.5213 121.0212 119.1455 121.0942 119.7603 111.875 113.0967 111.5175 106.5223 106.8817 106.5461 123.5967 115.5092 120.894 120.6543 123.9156 115.4289 119.7571 110.0008 130.2415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 24 24 1 1 2 2 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 16 16 6 6 17 17 5 5 8 8 7 7 22 22 13 13 23 23 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 4 14 8 11 8 11 8 13 8 13 11 17 11 17 19 20 21 19 20 21 10 16 10 16 14 22 14 22 5 11 5 11 10 18 10 18 9 18 9 18 15 23 15 23 3 4 3 4 0.4595 -179.8105 179.6733 -0.3899 -0.3541 179.5827 0.0239 -179.281 -179.604 1.0912 0.2303 -179.837 179.8615 -0.2057 53.3212 173.6115 -66.3264 -126.3052 -6.0149 114.0472 -0.2822 -179.7767 179.0267 -0.4677 -135.2123 44.7592 45.4827 -134.5458 -179.7681 0.296 -0.2673 179.7968 -0.2195 179.7894 179.8476 -0.1435 -179.9809 0.0103 -0.0451 179.946 -179.9625 0.4593 0.0675 -179.5107 177.4301 -2.877 -2.9575 176.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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= 5886 NPrTT= 30723 LenC2= 5276 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.61D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00404 0.00679 0.01135 0.01534 0.01651 0.01732 0.01906 0.02002 0.02014 0.02046 0.02065 0.02091 0.02095 0.02128 0.02197 0.02820 0.06146 0.07185 0.07244 0.10164 0.15384 0.15584 0.15961 0.15989 0.16001 0.16003 0.16017 0.16074 0.16153 0.21036 0.22178 0.22334 0.24268 0.24312 0.24744 0.24937 0.25001 0.25009 0.25118 0.25860 0.29030 0.33336 0.33370 0.33525 0.33650 0.33769 0.33949 0.34064 0.34326 0.34651 0.34920 0.35824 0.37449 0.40889 0.41733 0.44121 0.45192 0.45488 0.47319 0.48536 0.49855 0.56978 0.75055 0.95318 0.99232 RFO step: Lambda=-1.12943635D-07. 1 2 3 0.00159458 0.00000266 0.00000000 0.00000256 0.00000028 0.00000028 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 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 D46 D47 D48 2.43957 2.43987 2.65522 1.88073 2.37568 2.80638 2.71986 2.68048 2.86740 2.68432 2.77929 2.65259 2.06544 2.65836 2.06937 2.66826 2.06524 2.08966 2.08229 2.08990 2.58463 2.07380 2.79118 2.06704 1.90412 2.16596 2.05671 2.06052 2.07641 2.12601 2.08076 2.07794 2.09255 2.11270 2.09411 2.12323 2.06585 2.12955 2.07385 2.07978 2.07541 2.07841 2.12937 2.05899 2.13333 2.09087 1.95103 1.93340 1.95021 1.87910 1.86742 1.87905 2.21960 2.04593 2.01765 2.09149 2.16402 2.02767 2.13048 1.93214 2.22057 0.00007 3.14152 3.14053 -0.00111 -0.00142 3.14012 0.00091 -3.14025 -3.14119 0.00084 -0.00034 3.14149 -3.14144 0.00038 1.03909 3.13480 -1.05328 -2.10301 -0.00729 2.08781 -0.00081 3.14066 3.14035 -0.00137 3.13928 -0.00213 -0.00187 3.13990 -3.14152 0.00012 0.00020 -3.14135 -0.00034 3.14138 3.14102 -0.00044 -3.14109 0.00038 0.00046 -3.14126 3.14154 -0.00015 -0.00024 3.14127 3.14143 -0.00031 -0.00008 3.14137 0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 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 0.00000 0.00000 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 0.00001 0.00017 0.00017 -0.00001 -0.00001 0.00005 -0.00014 0.00000 -0.00010 0.00008 0.00005 -0.00019 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00009 0.00008 -0.00001 -0.00030 -0.00002 -0.00021 -0.00024 0.00011 0.00013 0.00018 -0.00012 -0.00005 -0.00011 0.00003 0.00008 -0.00006 0.00008 -0.00001 -0.00007 0.00011 -0.00004 -0.00007 -0.00005 0.00012 -0.00006 0.00003 0.00003 -0.00017 -0.00002 0.00007 -0.00001 0.00020 -0.00005 -0.00019 0.00018 0.00001 0.00006 -0.00028 0.00022 -0.00028 0.00016 0.00013 0.00005 0.00006 -0.00024 -0.00027 0.00053 0.00050 -0.00036 -0.00064 -0.00024 -0.00052 0.00002 -0.00005 -0.00010 -0.00017 0.00287 0.00273 0.00270 0.00300 0.00285 0.00282 0.00042 0.00067 0.00070 0.00095 0.00067 0.00036 0.00038 0.00007 -0.00017 -0.00014 -0.00041 -0.00038 0.00026 0.00019 0.00034 0.00027 -0.00017 -0.00010 -0.00020 -0.00013 -0.00014 0.00019 0.00016 0.00049 0.00057 0.00058 0.00027 0.00028 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00023 0.00000 0.00003 -0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00006 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00017 0.00006 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00007 0.00013 0.00001 -0.00013 0.00002 -0.00003 0.00001 0.00006 0.00007 -0.00014 0.00005 0.00001 -0.00006 -0.00011 0.00001 0.00016 -0.00004 -0.00003 0.00001 0.00016 -0.00012 -0.00004 0.00004 0.00003 -0.00007 0.00000 0.00007 -0.00007 -0.00009 -0.00001 0.00062 0.00068 0.00030 0.00035 -0.00023 -0.00030 -0.00004 -0.00011 0.00019 0.00009 0.00001 -0.00009 0.00177 0.00165 0.00178 0.00196 0.00184 0.00197 0.00015 -0.00004 0.00022 0.00003 0.00044 0.00091 0.00037 0.00084 0.00003 -0.00003 0.00021 0.00015 -0.00006 -0.00002 0.00003 0.00008 -0.00008 -0.00012 -0.00002 -0.00007 0.00030 0.00002 -0.00016 -0.00044 -0.00026 -0.00018 0.00000 0.00008 0.00015 0.00016 -0.00001 0.00003 0.00006 -0.00037 0.00000 -0.00007 0.00006 0.00000 -0.00014 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00010 0.00007 -0.00001 -0.00026 -0.00001 -0.00004 -0.00018 0.00009 0.00010 0.00015 -0.00011 -0.00004 -0.00014 0.00000 0.00014 0.00006 0.00008 -0.00015 -0.00005 0.00008 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00028 -0.00001 0.00023 -0.00005 0.00016 -0.00004 -0.00003 0.00006 -0.00003 0.00009 -0.00025 0.00015 -0.00029 0.00022 0.00007 -0.00005 0.00005 0.00038 0.00041 0.00083 0.00085 -0.00059 -0.00094 -0.00028 -0.00063 0.00021 0.00004 -0.00009 -0.00027 0.00465 0.00439 0.00448 0.00496 0.00470 0.00479 0.00057 0.00063 0.00092 0.00099 0.00111 0.00127 0.00075 0.00092 -0.00014 -0.00016 -0.00020 -0.00022 0.00019 0.00017 0.00037 0.00035 -0.00025 -0.00023 -0.00022 -0.00020 0.00016 0.00021 0.00000 0.00004 0.00031 0.00041 0.00027 0.00036 2.43972 2.44003 2.65522 1.88076 2.37574 2.80601 2.71986 2.68040 2.86746 2.68433 2.77915 2.65262 2.06545 2.65835 2.06934 2.66829 2.06524 2.08970 2.08230 2.08980 2.58470 2.07379 2.79092 2.06702 1.90408 2.16577 2.05680 2.06062 2.07656 2.12590 2.08073 2.07780 2.09255 2.11284 2.09417 2.12331 2.06571 2.12950 2.07394 2.07975 2.07540 2.07843 2.12936 2.05899 2.13336 2.09084 1.95075 1.93339 1.95044 1.87905 1.86758 1.87901 2.21957 2.04599 2.01762 2.09159 2.16377 2.02782 2.13019 1.93236 2.22064 0.00002 3.14156 3.14091 -0.00071 -0.00060 3.14097 0.00032 -3.14119 -3.14147 0.00021 -0.00013 3.14152 -3.14153 0.00012 1.04374 3.13919 -1.04880 -2.09805 -0.00260 2.09260 -0.00024 3.14129 3.14127 -0.00039 3.14039 -0.00086 -0.00112 3.14082 3.14153 -0.00004 0.00000 -3.14157 -0.00015 3.14155 3.14139 -0.00010 -3.14134 0.00015 0.00023 -3.14146 -3.14149 0.00006 -0.00024 3.14131 -3.14144 0.00010 0.00019 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000022 0.007950 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049588e-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 R24 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 5 5 15 24 15 10 7 9 12 8 13 10 16 11 17 11 18 19 20 21 14 22 15 23 1.291 1.2911 1.4051 0.9952 1.2572 1.4851 1.4393 1.4184 1.5174 1.4205 1.4707 1.4037 1.093 1.4067 1.0951 1.412 1.0929 1.1058 1.1019 1.1059 1.3677 1.0974 1.477 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 15 1 1 2 7 7 9 6 6 8 7 7 10 6 6 11 5 5 8 9 9 10 6 6 6 19 19 20 7 7 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 24 2 10 10 9 12 12 8 13 13 10 16 16 11 17 17 8 11 11 10 18 18 19 20 21 20 21 21 14 22 22 15 23 23 4 14 14 109.0982 124.1002 117.8408 118.059 118.9695 121.8114 119.219 119.0569 119.8945 121.0486 119.9834 121.6519 118.3647 122.0144 118.8231 119.1625 118.912 119.0839 122.0042 117.9715 122.2307 119.7979 111.7858 110.7756 111.739 107.6646 106.9953 107.6617 127.1738 117.2233 115.6029 119.8337 123.9893 116.177 122.0672 110.7033 127.2294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D46 D47 24 24 1 1 2 2 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 16 16 6 6 17 17 5 5 8 8 7 7 22 22 13 13 23 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 15 15 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 4 14 8 11 8 11 8 13 8 13 11 17 11 17 19 20 21 19 20 21 10 16 10 16 14 22 14 22 5 11 5 11 10 18 10 18 9 18 9 18 15 23 15 23 3 4 3 0.0037 179.9957 179.939 -0.0638 -0.0816 179.9156 0.052 -179.9232 -179.9767 0.048 -0.0193 179.994 -179.9914 0.0219 59.5354 179.611 -60.3486 -120.4934 -0.4179 119.6226 -0.0462 179.9464 179.9288 -0.0786 179.8674 -0.1222 -0.1073 179.9031 180.004 0.0069 0.0112 -179.986 -0.0195 179.9879 179.9671 -0.0254 -179.971 0.0217 0.0261 -179.9811 -180.0033 -0.0084 -0.0135 179.9814 -180.0091 -0.0176 -0.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163576 0.000000 8.465647 6.842095 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85893 0.98209 0.90627 0.94212 1.36086 1.04720 0.17710 0.42362 0.35258 1.13260 0.85893 0.98222 0.90530 1.30037 1.00686 1.04325 0.38768 0.21539 0.34966 1.13231 0.85943 0.95049 0.87948 1.07258 1.15879 1.23345 0.28595 0.38230 0.47383 1.13245 0.85924 0.97414 0.82823 1.19821 1.15017 1.06325 0.33176 0.35477 0.32451 1.15949 0.83052 0.90101 0.55860 0.99324 1.00897 0.98310 0.10343 0.14050 0.28882 1.17441 0.81384 0.76175 0.39816 0.92665 0.91261 0.74189 -0.07366 -0.16425 0.18521 1.17431 0.81384 0.75408 0.43234 0.91405 0.92261 0.79064 -0.12831 -0.19621 0.20102 1.17435 0.81390 0.75268 0.58346 0.91554 0.96126 0.75093 0.14834 0.21340 0.21298 1.17436 0.81401 0.75345 0.54191 0.91776 0.94210 0.77065 0.04598 0.18574 0.24189 1.17435 0.81392 0.76612 0.35880 0.89225 0.84865 0.85248 -0.15947 -0.12088 0.21852 1.17437 0.81401 0.75587 0.56145 0.96988 0.91006 0.74280 0.16606 0.07789 0.20525 1.17414 0.81428 0.72239 0.73671 0.92631 0.89958 0.93046 0.22096 0.18640 0.22458 1.17441 0.81389 0.75956 0.55097 0.91855 0.87655 0.81034 0.05838 0.10421 0.16531 1.17436 0.81404 0.75752 0.52371 0.88622 0.89082 0.85572 0.08566 0.12727 0.19533 1.17456 0.81396 0.80837 0.20052 0.93012 0.78067 0.77148 0.13431 0.10473 0.13211 0.50530 0.19036 0.51627 0.23238 0.50613 0.20788 0.50709 0.24294 0.51214 0.24353 0.50768 0.24970 0.50852 0.23091 0.50841 0.21291 0.47053 0.14719 1.9313 -3.8795 0.8889 4.4238 -98.5879 -83.4044 -87.4125 17.1025 3.3590 -0.2721 -8.7863 6.3972 2.3891 17.1025 3.3590 -0.2721 71.5680 -34.4477 -0.3922 24.2869 9.3276 30.6815 -7.8076 6.8610 3.4142 -0.7296 -3832.3339 -1341.1749 -147.1230 461.1677 153.8245 87.2773 1.0772 -7.7413 8.8207 -825.3497 -673.4157 -252.7305 -0.7415 -23.5711 -19.8511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280909 0.000000 8.595665 6.770332 0.000000 8.948270 7.582006 2.330305 0.000000 1.290964 1.291126 7.308508 7.740323 0.000000 5.042627 5.041711 6.156717 5.214565 4.306388 0.000000 4.824360 4.192864 4.913746 4.392624 3.797421 1.439286 0.000000 3.643117 2.772468 5.237507 5.310645 2.488256 2.464799 1.420482 0.000000 4.181310 4.797898 7.371685 6.605924 3.775890 1.418448 2.461944 2.816202 0.000000 2.379650 2.382493 6.627249 6.668925 1.485072 2.821322 2.445614 1.403688 2.415762 0.000000 2.775863 3.654319 7.598584 7.252542 2.497538 2.471147 2.862089 2.462696 1.406744 1.411985 0.000000 6.520712 6.536601 6.470690 4.997915 5.823184 1.517363 2.583861 3.871152 2.532918 4.338146 3.843729 0.000000 6.139877 5.118453 3.646748 2.923929 5.004933 2.518864 1.470739 2.517116 3.808685 3.798332 4.332803 2.972184 0.000000 6.602604 5.132299 2.371341 2.451301 5.358029 3.814658 2.542570 3.032469 5.000730 4.434397 5.277243 4.331766 1.367725 0.000000 8.076131 6.528348 1.405083 1.257157 6.824695 4.968205 3.868503 4.505809 6.269185 5.905282 6.687869 5.126810 2.462171 1.477027 0.000000 3.944189 2.402296 4.654263 5.195569 2.662494 3.470200 2.200414 1.092983 3.908387 2.150047 3.434757 4.777774 2.772255 2.756790 4.195735 0.000000 4.839616 5.768657 8.310747 7.341481 4.657179 2.169991 3.451122 3.911263 1.095063 3.410005 2.163192 2.711748 4.685449 5.951891 7.138173 5.003405 0.000000 2.436968 3.981275 8.646279 8.345413 2.699669 3.470041 3.954679 3.443658 2.193898 2.172963 1.092878 4.726391 5.425417 6.345850 7.769019 4.317947 2.523418 0.000000 7.095016 6.944369 6.198049 4.585487 6.328698 2.184183 2.914420 4.247130 3.277554 4.868204 4.508441 1.105801 2.955110 4.223542 4.837680 5.044387 3.488850 5.415129 0.000000 6.786740 7.142860 7.571903 6.042706 6.276325 2.168572 3.491393 4.633332 2.608925 4.819936 4.015229 1.101898 4.058420 5.422985 6.223309 5.625823 2.318827 4.705879 1.782263 0.000000 7.091754 6.946155 6.207929 4.598074 6.327854 2.183696 2.919045 4.250052 3.272040 4.867294 4.503914 1.105927 2.964633 4.232627 4.848590 5.049278 3.480445 5.408880 1.777860 1.782331 0.000000 7.021757 6.168931 3.964622 2.540770 5.954407 2.703815 2.200921 3.482470 4.115909 4.645132 4.928318 2.543633 1.097407 2.090979 2.593198 3.856084 4.803960 6.007482 2.342499 3.634143 2.355750 0.000000 6.119721 4.384467 2.478734 3.366008 4.834943 4.296367 2.880102 2.826478 5.278754 4.185653 5.263066 5.093692 2.177118 1.093830 2.191694 2.176265 6.314086 6.269252 5.071642 6.148499 5.078837 3.101040 0.000000 9.584205 7.764166 0.995239 2.401405 8.298439 6.924841 5.759241 6.186489 8.196693 7.583737 8.507860 7.077456 4.408045 3.235378 1.969729 5.640768 9.093222 9.568623 6.731833 8.167989 6.742379 4.534445 3.464588 0.000000 0.9123648 0.3053088 0.2290888 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= 164 164 164 164 164 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 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= 5886 NPrTT= 30723 LenC2= 5250 LenP2D= 17832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.55D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.703391114585 -740.083759472047 0.619631642538 -738.621183628357 1.462575843691 -740.887226679947 -2.266043051590 -741.049702749196 -0.162476069249 -741.040794887788 0.008907861408 -741.056111926618 -0.015317038830 -741.103121141261 -0.047009214643 -741.103329722563 -0.000208581302 -741.103412323107 -0.000082600544 -741.103421442470 -0.000009119363 -741.103432811169 -0.000011368699 -741.103431463790 0.000001347379 -741.103433185921 -0.000001722131 -741.103433216092 -0.000000030172 -741.103433231457 -0.000000015364 -741.103433234782 -0.000000003325 -741.103433235029 -0.000000000248 -741.103433235059 -0.000000000030 -741.103433235106 -0.000000000047 -741.103433235 20 7.387489381495e+02 -3.554778381420e+03 1.164048508045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59833035e-01 -1.52630112e+00 3.49720419e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.094160985 -0.018615853 0.011241396 0.041047288 0.086633174 -0.014449894 0.002452255 0.026775638 0.018744150 0.033533642 -0.047209372 -0.041752436 0.042950305 -0.055015363 0.002459673 -0.003326267 -0.005236128 -0.001544628 0.004195826 0.000605850 -0.000948467 -0.003515561 0.015204453 0.000826287 0.000402177 -0.005018755 0.000758592 0.007777831 -0.009588038 0.001060730 -0.017198645 0.005014874 0.000935127 0.009738276 -0.012295939 0.002160587 -0.013413456 -0.018026475 -0.009093904 0.011411268 0.014700484 0.005504896 -0.024011846 0.028333515 0.025246601 -0.001675918 -0.002444321 -0.000432242 -0.000009187 -0.002313287 0.000584251 0.001628018 0.001500572 -0.000542400 0.002696354 0.001168672 0.000437683 -0.003671126 -0.000266278 0.000113589 0.002670603 -0.000225430 -0.002751879 0.005389532 0.001509853 0.003296542 -0.002081094 -0.001470090 0.000047353 -0.002829289 -0.003721757 -0.001901609 0.094160985 0.021716131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.125756482024 -741.125782022607 -0.000025540582 -741.125781997479 0.000000025128 -741.125782133716 -0.000000136238 -741.125782143171 -0.000000009455 -741.125782172578 -0.000000029407 -741.125782175051 -0.000000002473 -741.125782175091 -0.000000000040 -741.125782175110 -0.000000000018 -741.125782175104 0.000000000006 -741.125782175 10 7.377819003636e+02 -3.527008644534e+03 1.150797412129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V -18.818245 -18.807799 -18.807711 -18.772188 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57.393457 57.400055 57.398858 57.396899 57.381218 80.066831 105.851792 105.854839 105.842154 105.838358 7.377819003636D+02 PT1739.700S 2018-03-27T13:58:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C H H H H H H H H H -0.183367 -0.182265 -0.428608 -0.216730 0.032327 0.323382 0.321632 -0.526841 -0.387848 0.355252 -0.377620 -0.835802 -0.232171 -0.310647 0.149179 0.304346 0.251348 0.285991 0.249963 0.244332 0.242617 0.260573 0.278679 0.382280 0.00000 -10.04674 -9.98606 -9.96212 -9.95850 -9.95059 -9.95031 -9.94884 -9.94340 -9.94026 -9.92191 -1.11714 -1.02160 -0.96189 -0.94143 -0.83420 -0.77504 -0.75251 -0.71211 -0.69170 -0.63965 -0.61719 -0.58770 -0.54933 -0.51970 -0.50379 -0.47843 -0.47614 -0.46127 -0.45104 -0.44013 -0.42593 -0.41767 -0.41053 -0.40927 -0.40293 -0.37585 -0.37368 -0.35837 -0.34989 -0.34271 -0.33630 -0.30768 -0.28204 -0.27597 -0.26407 -0.26404 -0.24580 -0.24348 -0.24026 -0.14538 -0.12763 -0.06360 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0.11184 0.08455 -0.12606 0.00881 0.18317 0.35136 -0.02392 -0.02078 0.04588 -0.03376 0.01928 -0.03911 -0.01590 0.02835 0.02306 0.03366 -0.01840 -0.00239 -0.00100 -0.00894 -0.00043 -0.00030 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85882 0.99180 0.92991 0.88862 1.35886 1.03752 0.19070 0.44331 0.37006 1.13276 0.85882 0.99180 0.92926 1.28260 0.96385 1.03906 0.40322 0.23164 0.37040 1.13238 0.85936 0.95521 0.89319 1.06024 1.11527 1.26452 0.27381 0.35051 0.52057 1.13254 0.85917 0.97695 0.85297 1.20782 1.13575 1.02932 0.35651 0.31710 0.38228 1.15967 0.83046 0.89479 0.64731 0.96556 0.98194 0.95988 0.09647 0.13171 0.31281 1.17446 0.81387 0.76172 0.42131 0.92184 0.90860 0.72069 -0.05158 -0.18250 0.20332 1.17435 0.81385 0.75204 0.47308 0.90891 0.91423 0.78433 -0.14449 -0.29205 0.21943 1.17434 0.81389 0.75204 0.60013 0.91475 0.96954 0.73670 0.15038 0.19137 0.20806 1.17439 0.81403 0.75344 0.55460 0.91348 0.94149 0.76049 0.03348 0.18866 0.24521 1.17438 0.81390 0.76546 0.37699 0.89277 0.83976 0.84664 -0.17224 -0.14849 0.22685 1.17439 0.81401 0.75748 0.56737 0.97262 0.90546 0.73180 0.16052 0.08855 0.20873 1.17417 0.81430 0.72166 0.74487 0.92429 0.88555 0.93084 0.22335 0.18541 0.21993 1.17442 0.81387 0.75947 0.57040 0.92227 0.96502 0.70745 0.04032 0.07710 0.22134 1.17435 0.81404 0.75257 0.55353 0.88525 0.95992 0.77541 0.06057 0.08800 0.23920 1.17465 0.81393 0.80540 0.24290 0.92100 0.78889 0.72925 0.13303 0.06467 0.17596 0.50771 0.20783 0.51461 0.23886 0.50600 0.20358 0.50562 0.24628 0.51128 0.24766 0.50551 0.24608 0.51145 0.21407 0.51112 0.23171 0.47298 0.14442 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 O N C C C C C C C C C C H H H H H H H H H -0.202373 -0.203419 -0.425057 -0.250422 0.019406 0.308261 0.396336 -0.511198 -0.379261 0.383969 -0.380939 -0.824375 -0.251675 -0.302830 0.150342 0.284460 0.246529 0.290423 0.248098 0.241059 0.248412 0.274482 0.257165 0.382608 0.00000 6.56284914e-01 -1.58045333e+00 -1.60797845e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6681 -4.0171 -0.0409 4.3499 -99.7306 -84.1246 -87.5655 19.2116 0.2336 -0.1564 -9.2570 6.3490 2.9080 19.2116 0.2336 -0.1564 68.7673 -44.3311 -11.3860 19.5048 13.0430 -4.3978 -2.5377 8.2007 -4.2856 1.0506 -3931.1437 -1457.5257 -93.8974 516.2706 7.8043 63.1933 -7.8358 0.0554 -4.9446 -883.1950 -658.0745 -265.4489 -1.6517 2.2007 -21.4626 0 -741.1257822 2.841E-9 4.785E-5 -6.8823807,4.7203305,2.1620502,14.2833186,0.1736623,-0.1163103 C01 [X(C10H9N1O4)] 0.6562849 -1.5804533 -0.0160798 @ -0.000049829 0.000017677 -0.000012672 -0.000001810 0.000057836 -0.000019305 0.000018958 -0.000047143 -0.000003971 0.000033855 -0.000000374 -0.000007421 0.000137449 -0.000178062 0.000043177 -0.000017269 0.000027682 0.000009626 0.000083261 0.000029508 -0.000031480 0.000009741 -0.000089286 -0.000003047 -0.000014445 -0.000002628 0.000032971 -0.000107827 0.000189613 -0.000004083 0.000033830 -0.000069614 -0.000015362 0.000014515 0.000018734 -0.000029712 -0.000083239 -0.000002169 0.000033512 0.000068770 -0.000010504 0.000002394 -0.000096775 0.000049000 0.000015639 -0.000008985 0.000015416 -0.000011489 -0.000002425 0.000008949 -0.000006819 -0.000005575 0.000005207 0.000007794 -0.000020601 -0.000008253 0.000017674 -0.000002185 -0.000007522 -0.000014346 0.000000223 -0.000002338 0.000014590 0.000004130 -0.000000241 -0.000016108 -0.000002964 -0.000005638 -0.000002320 0.000009197 0.000004150 0.000000757 198.11129999999991 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000285114 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17356.inp" -scrdir="/scratch/" chk=000285114-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 000285114 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000048 0.012639 0.003160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.559631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.3035350487 168 396 168 54 54 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 0 198.11129999999991 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280909 0.000000 8.595666 6.770333 0.000000 8.948270 7.582007 2.330306 0.000000 1.290964 1.291125 7.308509 7.740323 0.000000 5.042627 5.041710 6.156716 5.214565 4.306388 0.000000 4.824360 4.192864 4.913746 4.392625 3.797421 1.439285 0.000000 3.643117 2.772467 5.237508 5.310646 2.488256 2.464799 1.420483 0.000000 4.181310 4.797898 7.371686 6.605924 3.775890 1.418448 2.461944 2.816202 0.000000 2.379649 2.382493 6.627249 6.668926 1.485072 2.821323 2.445614 1.403688 2.415762 0.000000 2.775863 3.654318 7.598584 7.252541 2.497538 2.471146 2.862088 2.462695 1.406744 1.411984 0.000000 6.520712 6.536600 6.470690 4.997915 5.823184 1.517364 2.583860 3.871153 2.532918 4.338146 3.843728 0.000000 6.139878 5.118453 3.646747 2.923928 5.004933 2.518864 1.470740 2.517117 3.808686 3.798333 4.332803 2.972184 0.000000 6.602605 5.132299 2.371341 2.451301 5.358030 3.814658 2.542571 3.032469 5.000730 4.434398 5.277243 4.331766 1.367725 0.000000 8.076132 6.528348 1.405083 1.257157 6.824695 4.968205 3.868503 4.505809 6.269185 5.905283 6.687868 5.126809 2.462170 1.477027 0.000000 3.944189 2.402296 4.654263 5.195569 2.662495 3.470199 2.200414 1.092983 3.908387 2.150047 3.434757 4.777773 2.772255 2.756790 4.195735 0.000000 4.839616 5.768656 8.310748 7.341482 4.657178 2.169992 3.451122 3.911263 1.095063 3.410005 2.163192 2.711749 4.685449 5.951891 7.138173 5.003404 0.000000 2.436968 3.981274 8.646280 8.345413 2.699668 3.470041 3.954678 3.443658 2.193898 2.172963 1.092878 4.726390 5.425417 6.345850 7.769019 4.317947 2.523418 0.000000 7.095016 6.944369 6.198049 4.585487 6.328698 2.184183 2.914420 4.247130 3.277554 4.868205 4.508441 1.105802 2.955111 4.223542 4.837680 5.044387 3.488850 5.415129 0.000000 6.786740 7.142860 7.571904 6.042706 6.276325 2.168572 3.491393 4.633332 2.608925 4.819937 4.015228 1.101899 4.058420 5.422986 6.223309 5.625822 2.318828 4.705879 1.782263 0.000000 7.091754 6.946155 6.207929 4.598074 6.327854 2.183696 2.919045 4.250053 3.272040 4.867295 4.503914 1.105927 2.964634 4.232627 4.848590 5.049278 3.480446 5.408881 1.777860 1.782331 0.000000 7.021756 6.168931 3.964623 2.540770 5.954406 2.703814 2.200921 3.482470 4.115909 4.645132 4.928317 2.543633 1.097407 2.090979 2.593198 3.856083 4.803960 6.007482 2.342499 3.634143 2.355750 0.000000 6.119721 4.384467 2.478734 3.366008 4.834944 4.296366 2.880103 2.826478 5.278755 4.185654 5.263066 5.093692 2.177118 1.093831 2.191693 2.176265 6.314086 6.269253 5.071643 6.148500 5.078837 3.101040 0.000000 9.584205 7.764166 0.995238 2.401405 8.298439 6.924841 5.759241 6.186489 8.196693 7.583737 8.507860 7.077456 4.408044 3.235377 1.969729 5.640768 9.093222 9.568623 6.731833 8.167989 6.742379 4.534445 3.464588 0.000000 C10H9NO4 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 0 198.11129999999991 AuxInfo=1/0/N:12,9,13,11,14,8,6,7,10,15,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s1s2;;s6;s7;s6;s5s8;s9s10;s6;s7;s13;s3s4s14;s8;s9;s11;s12;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9123649 0.3053088 0.2290888 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= 5886 NPrTT= 30723 LenC2= 5250 LenP2D= 17832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.55D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.710674275907 -740.016259193522 0.694415082385 -738.641226919284 1.375032274238 -740.883789037194 -2.242562117910 -741.031030144946 -0.147241107752 -740.924699704499 0.106330440446 -741.063105207606 -0.138405503106 -741.124894587305 -0.061789379699 -741.125305689824 -0.000411102519 -741.125744515006 -0.000438825182 -741.125757447766 -0.000012932760 -741.125758417662 -0.000000969896 -741.125782530758 -0.000024113096 -741.125782521529 0.000000009229 -741.125782629748 -0.000000108218 -741.125782624521 0.000000005226 -741.125782740278 -0.000000115757 -741.125782747119 -0.000000006841 -741.125782747286 -0.000000000167 -741.125782747335 -0.000000000049 -741.125782747335 0.000000000000 -741.125782747 21 7.377819023412e+02 -3.527008619236e+03 1.150797399099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 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= 8.21D-15 1.33D-09 XBig12= 7.63D+02 2.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 6.66D+02 9.54D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.52D+00 1.46D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.43D-03 4.26D-03. 57 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 2.31D-07 5.58D-05. 15 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 2.37D-11 7.46D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 7.62D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.147 -10.974 163.330 -0.043 0.021 55.032 478.819 -54.598 377.930 -0.259 0.119 82.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.300S 2018-03-27T14:03:02.000+02:00 -18.81824 -18.80780 -18.80771 -18.77219 -14.21854 -10.04674 -9.98606 -9.96212 -9.95850 -9.95059 -9.95031 -9.94884 -9.94340 -9.94026 -9.92191 -1.11714 -1.02160 -0.96189 -0.94143 -0.83420 -0.77504 -0.75251 -0.71211 -0.69170 -0.63965 -0.61719 -0.58770 -0.54933 -0.51970 -0.50379 -0.47843 -0.47614 -0.46127 -0.45104 -0.44013 -0.42593 -0.41767 -0.41053 -0.40927 -0.40293 -0.37585 -0.37368 -0.35837 -0.34989 -0.34271 -0.33630 -0.30768 -0.28204 -0.27597 -0.26407 -0.26403 -0.24580 -0.24348 -0.24026 -0.14538 -0.12763 -0.06360 -0.04389 0.01315 0.03412 0.04619 0.06780 0.08013 0.08754 0.09422 0.11044 0.12098 0.12847 0.13808 0.14338 0.14648 0.15005 0.15626 0.17796 0.18910 0.20640 0.21633 0.21733 0.23603 0.25077 0.25237 0.26113 0.26549 0.27715 0.28156 0.29410 0.29495 0.31639 0.32097 0.33531 0.33950 0.34424 0.35144 0.36620 0.36960 0.37190 0.37224 0.38276 0.39726 0.40976 0.41123 0.43758 0.44257 0.47031 0.49133 0.50280 0.51399 0.52799 0.53011 0.53843 0.54513 0.57291 0.59164 0.59652 0.61709 0.62460 0.63964 0.67170 0.67720 0.69049 0.72671 0.72722 0.73718 0.75139 0.76675 0.79585 0.81151 0.81696 0.86029 0.88534 0.90790 0.91540 0.93517 0.96202 0.97430 1.02243 1.03843 1.04698 1.05835 1.07093 1.13126 1.16084 1.18772 1.24019 1.25261 1.34024 1.38275 1.39131 1.42997 1.54071 1.55308 1.70567 1.74236 22.23348 22.40967 22.49286 22.54479 22.57509 22.60824 22.65812 22.67375 22.71353 22.75572 31.33636 41.44117 41.44550 41.52712 41.54876 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 O N C C C C C C C C C C H H H H H H H H H -0.202373 -0.203419 -0.425056 -0.250421 0.019405 0.308264 0.396336 -0.511184 -0.379258 0.383969 -0.380947 -0.824375 -0.251682 -0.302831 0.150340 0.284454 0.246528 0.290425 0.248098 0.241058 0.248411 0.274484 0.257166 0.382608 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 15 O O O O N C C C C C C C C C C -0.202373 -0.203419 -0.042448 -0.250421 0.019405 0.308264 0.396336 -0.226730 -0.132729 0.383969 -0.090522 -0.086808 0.022802 -0.045665 0.150340 0.00000 6.49964714e-01 1.58314431e+00 1.98389900e-03 2.28147497e+02 -1.09742861e+01 1.63329751e+02 -4.32427623e-02 2.11988231e-02 5.50320854e+01 -6.7557 -0.0004 0.0006 0.0007 3.7394 4.1023 25.3120 51.1266 71.5116 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 25.2208 51.1233 71.5099 89.3720 103.2837 142.6671 171.9998 180.4013 238.9503 250.6300 265.0712 320.3767 349.6589 411.4197 448.1536 480.9120 523.1701 539.4118 544.2433 593.0931 619.8117 630.6293 677.4038 704.3709 739.4869 751.3325 776.9049 844.7796 892.0152 914.9087 942.0575 949.5345 987.8762 1001.8059 1016.6097 1045.3885 1055.2376 1080.4965 1134.6794 1182.4167 1213.5209 1228.1571 1242.8763 1279.7506 1316.2155 1339.8145 1371.6409 1392.5432 1405.2139 1423.7483 1474.1486 1475.0591 1485.2403 1578.7066 1609.8663 1627.1583 1651.4154 2984.6566 3062.0305 3096.8555 3133.1928 3146.4978 3168.3949 3179.5806 3186.9833 3525.3830 6.6458 12.3775 7.6718 5.3935 4.2253 2.6656 8.2840 1.0809 3.6762 8.9085 4.2616 3.3209 8.1866 3.9933 2.6581 7.0332 3.4761 5.6197 4.0200 1.3881 5.8992 6.6977 3.3264 5.2079 3.6320 7.8901 5.7754 1.3396 1.9311 5.9233 1.5412 3.6697 1.3539 1.5753 1.1686 1.6065 2.2845 2.1202 1.7472 1.7911 7.8693 1.7269 2.3574 1.3796 1.5918 2.0283 10.4312 2.8394 1.5097 3.7108 2.1952 1.1054 1.2227 7.3554 6.8445 8.2816 5.6223 1.0383 1.0971 1.0987 1.0893 1.0906 1.0920 1.0909 1.0953 1.0641 0.0025 0.0191 0.0231 0.0254 0.0266 0.0320 0.1444 0.0207 0.1237 0.3297 0.1764 0.2008 0.5897 0.3982 0.3145 0.9584 0.5606 0.9634 0.7016 0.2877 1.3353 1.5694 0.8993 1.5223 1.1702 2.6242 2.0538 0.5633 0.9053 2.9213 0.8058 1.9494 0.7785 0.9315 0.7116 1.0344 1.4988 1.4584 1.3254 1.4754 6.8278 1.5347 2.1456 1.3312 1.6247 2.1452 11.5629 3.2441 1.7564 4.4318 2.8107 1.4171 1.5892 10.8009 10.4514 12.9188 9.0340 5.4495 6.0603 6.2082 6.3005 6.3614 6.4587 6.4982 6.5546 7.7921 2.1140 0.3066 2.1485 0.0898 0.1738 1.8370 0.1846 0.5942 2.0125 2.5340 1.3668 1.8756 1.5913 3.7895 2.9122 2.7011 8.6551 61.8957 16.1534 122.2312 1.1801 2.3342 30.9951 34.9182 2.3150 22.3879 6.3229 27.9555 11.0919 17.0135 8.8734 0.8521 3.2994 7.5691 50.7551 5.9539 474.3851 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