Gaussian 09 GINC-KIMIK2033 CBGUSER 000253514 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.0617 0 1 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12149.inp" -scrdir="/scratch/" chk=000253514.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 000253514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 6 8 12 8 9 16 9 17 18 7 10 11 13 14 15 1.2079 1.2094 1.4942 1.4012 1.014 1.45 1.434 1.0191 1.4068 0.9996 1.0096 1.5191 1.1164 1.1165 1.0948 1.1012 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 9 9 9 17 3 3 3 7 7 10 6 6 6 13 13 14 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 12 12 9 16 16 17 18 18 7 10 11 10 11 11 13 14 15 14 15 15 3 4 4 4 5 5 124.4535 114.3162 121.2302 122.7182 118.975 118.3068 125.1775 117.9995 116.8228 114.8977 107.2607 107.2578 109.7483 109.7478 107.6567 111.1845 112.1272 112.1276 108.0039 108.0037 105.088 125.7285 122.4594 111.8121 125.2872 121.1288 113.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 12 12 12 6 6 12 12 9 9 16 16 8 8 16 16 17 17 18 18 3 3 3 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 10 11 7 10 11 1 4 1 4 1 3 1 3 2 5 2 5 2 4 2 4 13 14 15 13 14 15 13 14 15 -0.0204 122.2754 -122.3133 179.9952 -57.709 57.7023 0.0072 -179.9862 179.9906 -0.0028 0.0162 -179.9901 -179.9637 0.03 0.0254 -179.9625 -179.9946 0.0175 179.9294 -0.0822 0.0544 -179.9571 -179.9951 -58.9693 58.979 59.0616 -179.9126 -61.9643 -59.056 61.9698 179.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2491 LenP2D= 8891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.52D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00514 0.00959 0.01030 0.01136 0.01242 0.01364 0.01415 0.01601 0.01601 0.01676 0.03757 0.05179 0.05513 0.05883 0.09831 0.13212 0.14850 0.16000 0.16000 0.16000 0.16027 0.16038 0.16243 0.21156 0.22134 0.23795 0.24891 0.25004 0.27146 0.28682 0.31680 0.31927 0.32082 0.32931 0.33548 0.34188 0.35157 0.39943 0.40938 0.44170 0.44489 0.45300 0.46036 0.46257 0.48068 0.83262 1.00532 RFO step: Lambda=-7.97731503D-06. 1 2 3 0.00300500 0.00000791 0.00000000 0.00000461 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.36592 2.36871 2.81082 2.64151 1.93197 2.72176 2.69155 1.93127 2.64986 1.92446 1.92283 2.90736 2.09631 2.09631 2.09080 2.07987 2.07986 2.23570 1.98760 2.05989 2.19769 2.05004 2.03545 2.18237 2.02849 2.07232 2.03322 1.88033 1.88031 1.89772 1.89771 1.86807 1.88116 1.95470 1.95471 1.90048 1.90049 1.87131 2.19838 2.15671 1.92810 2.19622 2.12995 1.95701 -0.00028 2.13637 -2.13689 3.14126 -1.00527 1.00465 0.00065 3.14122 -3.14089 -0.00032 -0.00008 -3.14069 -3.14151 0.00107 0.00058 3.14148 -3.14118 -0.00028 3.14045 -0.00048 -0.00008 -3.14101 -3.14152 -1.05146 1.05160 1.01413 3.10419 -1.07594 -1.01402 1.07604 -3.10409 0.00029 -0.00001 -0.00100 0.00020 -0.00012 -0.00045 -0.00057 0.00019 -0.00054 -0.00022 -0.00023 0.00042 0.00023 0.00023 0.00000 -0.00017 -0.00017 -0.00011 0.00008 0.00003 0.00053 -0.00016 -0.00037 0.00017 -0.00038 0.00021 0.00040 -0.00010 -0.00011 -0.00012 -0.00012 0.00002 -0.00019 -0.00007 -0.00007 0.00009 0.00009 0.00017 -0.00026 0.00013 0.00012 0.00043 -0.00003 -0.00040 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00006 -0.00005 -0.00011 0.00001 0.00005 -0.00001 0.00011 0.00028 0.00014 -0.00012 -0.00042 0.00001 -0.00103 -0.00047 0.00007 -0.00036 -0.00029 -0.00010 0.00045 -0.00002 -0.00002 -0.00001 -0.00018 -0.00018 -0.00025 0.00063 -0.00039 0.00011 -0.00027 0.00016 -0.00002 -0.00024 0.00026 0.00018 0.00065 0.00065 -0.00030 -0.00030 -0.00096 -0.00036 -0.00016 -0.00016 -0.00003 -0.00003 0.00073 0.00004 -0.00045 0.00040 -0.00039 -0.00059 0.00097 0.00000 0.00024 -0.00024 -0.00002 0.00021 -0.00026 0.00005 -0.00006 0.00007 -0.00004 -0.00004 0.00007 -0.00006 0.00005 0.00002 -0.00006 0.00004 -0.00004 -0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00036 0.00036 -0.00074 -0.00110 -0.00038 0.00075 0.00038 0.00111 0.00055 0.00024 -0.00344 0.00049 -0.00024 -0.00117 -0.00153 0.00047 -0.00130 -0.00036 -0.00048 0.00147 0.00077 0.00077 0.00006 -0.00051 -0.00051 -0.00068 0.00042 0.00025 0.00267 -0.00057 -0.00211 0.00114 -0.00256 0.00143 0.00189 -0.00022 -0.00028 -0.00050 -0.00050 -0.00058 -0.00173 -0.00028 -0.00030 0.00023 0.00022 0.00190 -0.00131 0.00069 0.00062 0.00189 -0.00004 -0.00184 -0.00026 0.00023 -0.00070 0.00015 0.00064 -0.00029 -0.00194 0.00258 -0.00236 0.00215 0.00197 -0.00241 0.00249 -0.00190 -0.00133 0.00167 -0.00185 0.00116 0.00196 -0.00092 0.00121 -0.00167 -0.00003 -0.00104 0.00101 -0.00069 -0.00170 0.00035 0.00054 -0.00047 0.00158 0.00083 0.00038 -0.00356 0.00007 -0.00023 -0.00221 -0.00201 0.00053 -0.00166 -0.00065 -0.00059 0.00192 0.00075 0.00075 0.00004 -0.00069 -0.00068 -0.00093 0.00106 -0.00013 0.00278 -0.00083 -0.00195 0.00112 -0.00280 0.00169 0.00207 0.00043 0.00037 -0.00080 -0.00080 -0.00155 -0.00209 -0.00044 -0.00045 0.00020 0.00019 0.00264 -0.00127 0.00024 0.00102 0.00150 -0.00063 -0.00087 -0.00026 0.00047 -0.00094 0.00013 0.00085 -0.00055 -0.00189 0.00252 -0.00229 0.00211 0.00194 -0.00235 0.00243 -0.00185 -0.00131 0.00161 -0.00181 0.00112 0.00194 -0.00086 0.00114 -0.00166 -0.00002 -0.00140 0.00137 -0.00142 -0.00280 -0.00003 0.00129 -0.00009 0.00268 2.36675 2.36909 2.80726 2.64159 1.93173 2.71956 2.68954 1.93180 2.64820 1.92381 1.92224 2.90929 2.09707 2.09706 2.09084 2.07918 2.07918 2.23477 1.98866 2.05975 2.20047 2.04921 2.03350 2.18349 2.02569 2.07400 2.03528 1.88076 1.88067 1.89692 1.89691 1.86652 1.87907 1.95425 1.95425 1.90068 1.90068 1.87395 2.19711 2.15695 1.92912 2.19772 2.12933 1.95614 -0.00054 2.13684 -2.13783 3.14139 -1.00442 1.00410 -0.00124 -3.13945 3.14000 0.00180 0.00185 3.14015 -3.13908 -0.00078 -0.00073 -3.14009 3.14020 0.00084 -3.14080 -0.00134 0.00105 3.14051 -3.14154 -1.05286 1.05297 1.01271 3.10139 -1.07597 -1.01273 1.07595 -3.10141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000998 0.000228 0.008353 0.003005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.918224e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 6 8 12 8 9 16 9 17 18 7 10 11 13 14 15 1.252 1.2535 1.4874 1.3978 1.0224 1.4403 1.4243 1.022 1.4022 1.0184 1.0175 1.5385 1.1093 1.1093 1.1064 1.1006 1.1006 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 6 8 8 8 9 9 9 17 3 3 3 7 7 10 6 6 6 13 13 14 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 12 12 9 16 16 17 18 18 7 10 11 10 11 11 13 14 15 14 15 15 3 4 4 4 5 5 128.0959 113.8811 118.0229 125.9185 117.4589 116.6226 125.0407 116.2241 118.7351 116.4948 107.735 107.7336 108.7313 108.7307 107.0328 107.7826 111.9958 111.9965 108.8896 108.8899 107.2182 125.9577 123.5704 110.4718 125.8343 122.0374 112.1282 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004 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 8 8 8 12 12 12 6 6 12 12 9 9 16 16 8 8 16 16 17 17 18 18 3 3 3 10 10 10 11 11 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 11 7 10 11 1 4 1 4 1 3 1 3 2 5 2 5 2 4 2 4 13 14 15 13 14 15 13 14 -0.0159 122.405 -122.4349 179.9811 -57.5979 57.5621 0.037 -180.0213 180.0401 -0.0182 -0.0049 180.0518 -179.9953 0.0614 0.0333 -180.0064 180.0239 -0.0158 -180.0656 -0.0277 -0.0048 180.0332 -179.9956 -60.2443 60.2523 58.1055 177.8568 -61.6466 -58.099 61.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.751523 0.000000 2.323513 4.292301 0.000000 2.332671 2.349976 2.361267 0.000000 4.262489 2.280542 4.723591 2.376923 0.000000 2.962529 5.451192 1.494227 3.795450 6.172165 0.000000 2.677698 5.425581 2.539987 4.374741 6.668298 1.519082 0.000000 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1.022352 2.423445 4.502617 2.118700 3.469904 2.083736 3.844577 2.438416 2.438180 0.000000 3.940925 6.814133 3.484035 5.529499 7.856579 2.151946 1.106403 4.131292 6.654918 2.455356 2.455302 4.260216 0.000000 2.601035 5.403351 2.880910 4.430615 6.649580 2.201545 1.100619 3.033266 5.378450 3.099994 2.539502 3.821951 1.795539 0.000000 2.601184 5.404237 2.880977 4.430853 6.650185 2.201552 1.100616 3.033202 5.378992 2.539485 3.099989 3.822146 1.795540 1.771969 0.000000 3.253086 3.250885 2.433976 1.021983 2.441072 3.912176 4.895535 2.115745 2.092286 4.333676 4.333692 2.081705 5.885508 4.975401 4.975461 0.000000 4.843284 3.260166 4.647850 2.569764 1.018382 6.133808 7.004042 4.008879 2.154810 6.536950 6.536379 4.285140 8.040359 6.965085 6.965700 2.234641 0.000000 5.015054 2.521250 5.595793 3.269096 1.017517 7.049766 7.610841 4.579931 2.064604 7.557449 7.556701 5.507555 8.705050 7.422486 7.423335 3.455871 1.751797 0.000000 4.4718214 0.7627666 0.6570163 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2481 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -471.641883883936 -471.231231044364 0.410652839572 -471.733843595673 -0.502612551309 -471.960663194071 -0.226819598398 -471.967627577675 -0.006964383604 -471.969314326391 -0.001686748716 -471.969666265345 -0.000351938954 -471.969748102804 -0.000081837459 -471.969764232084 -0.000016129280 -471.969764981776 -0.000000749692 -471.969765949104 -0.000000967328 -471.969766081326 -0.000000132222 -471.969766076849 0.000000004477 -471.969766083974 -0.000000007125 -471.969766084835 -0.000000000862 -471.969766084854 -0.000000000018 -471.969766084861 -0.000000000008 -471.969766084863 -0.000000000001 -471.969766085 18 4.701956228928e+02 -2.020087425279e+03 6.205623066204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18325263. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45834230e-01 -2.88685570e+00 -1.59605594e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004532579 0.063799816 0.000029081 -0.004505184 0.066015145 -0.000008035 0.005339428 0.009287200 0.000005664 -0.000955374 0.001680929 -0.000004637 0.007924791 0.002870673 -0.000017463 -0.001862055 -0.014214989 -0.000009486 -0.003185763 0.014973205 0.000007930 -0.013008385 -0.064806019 -0.000020127 0.000301663 -0.058918974 0.000020608 -0.000079718 0.001763790 -0.004054971 -0.000080652 0.001761563 0.004059460 -0.004586677 -0.005284837 -0.000006703 0.008186617 -0.003794218 -0.000002207 0.001602911 -0.001199401 -0.000852107 0.001605185 -0.001201319 0.000848146 -0.000268434 -0.002258932 0.000001201 0.002704269 -0.017876676 -0.000004538 -0.003665199 0.007403045 0.000008185 0.066015145 0.018011603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -471.978838055821 -471.978894276106 -0.000056220285 -471.978604999262 0.000289276844 -471.978971580133 -0.000366580871 -471.978988359004 -0.000016778871 -471.979029291994 -0.000040932990 -471.979029376605 -0.000000084611 -471.979029367207 0.000000009398 -471.979029425915 -0.000000058708 -471.979029431506 -0.000000005591 -471.979029431850 -0.000000000344 -471.979029431869 -0.000000000019 -471.979029431882 -0.000000000013 -471.979029432 13 4.698377194566e+02 -2.008459752436e+03 6.149183250629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18324280. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -18.728354 -18.726307 -14.042305 -14.030143 -14.023075 -10.036011 -10.033339 -9.945446 -9.882304 -0.969976 -0.946870 -0.865416 -0.841096 -0.811862 -0.689865 -0.613871 -0.563229 -0.531155 -0.512981 -0.509717 -0.464290 -0.422792 -0.419383 -0.393360 -0.356891 -0.348401 -0.346757 -0.333661 -0.325989 -0.312129 -0.235120 -0.228028 -0.223139 -0.211929 -0.194053 -0.021477 0.007970 0.034403 0.047834 0.079372 0.092478 0.105145 0.117264 0.131408 0.154465 0.162976 0.172913 0.183279 0.185332 0.208142 0.226834 0.241570 0.269308 0.284512 0.285029 0.291022 0.296186 0.314613 0.331214 0.344085 0.368616 0.379591 0.384174 0.423796 0.448150 0.476996 0.488053 0.522769 0.530208 0.550331 0.570390 0.597624 0.602901 0.662709 0.727311 0.756425 0.781254 0.791759 0.792890 0.818788 0.850887 0.861879 0.895767 0.910173 0.953506 0.988346 1.020347 1.033071 1.062352 1.065236 1.105657 1.106341 1.145106 1.282140 1.332462 1.352698 1.414438 1.665370 1.695511 22.327732 22.394678 22.510294 22.628788 31.417194 31.455569 31.480712 41.545025 41.559528 29.117443 29.117005 22.045319 22.046909 22.046667 15.961609 15.961417 15.960646 15.957224 2.303310 2.538928 2.231811 2.093475 2.032620 1.514644 1.677073 1.622333 1.653344 1.497714 1.480398 1.516932 1.026339 1.559817 1.275103 2.175380 2.410862 1.489418 1.503733 1.261810 1.108130 1.961349 2.017559 2.310689 1.914291 2.527564 2.286619 1.285468 2.434761 1.335792 1.717670 1.364348 1.115528 1.389375 1.533758 1.757481 2.172145 1.334699 1.307086 0.877238 1.685806 1.412556 0.994676 1.404523 1.957825 1.402432 1.704256 1.231886 1.783524 1.546667 2.689217 2.188307 1.497052 1.363488 2.641632 2.574757 2.078980 3.352116 3.398601 2.087767 2.414410 2.195888 2.023324 2.193001 2.487597 2.449147 2.613500 2.610122 2.902275 2.694772 2.949012 2.953825 2.654021 3.048620 2.973270 3.121658 2.903696 2.867801 2.815440 2.664089 2.533214 2.586682 2.664833 2.691543 3.372226 3.080374 3.657653 3.607232 5.070034 5.089728 57.397237 57.394846 57.407125 57.379731 80.072300 80.075709 80.074404 105.847478 105.847149 4.698377194566D+02 PT257.700S 2018-02-12T13:57:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C H H H H H H H H H -0.189120 -0.188390 -0.423426 -0.506590 -0.666194 -0.327825 -0.648854 0.353030 0.285794 0.210201 0.210198 0.281338 0.205227 0.247270 0.247297 0.273239 0.294813 0.341991 0.00000 -10.03601 -10.03334 -9.94545 -9.88230 -0.96998 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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 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 -18.72835 -18.72631 -14.04230 -14.03014 -14.02308 -10.03601 -10.03334 -9.94545 -9.88230 -0.96998 -0.94687 -0.86542 -0.84110 -0.81186 -0.68987 -0.61387 -0.56323 -0.53115 -0.51298 -0.50972 -0.46429 -0.42279 -0.41938 -0.39336 -0.35689 -0.34840 -0.34676 -0.33366 -0.32599 -0.31213 -0.23512 -0.22803 -0.22314 -0.21193 -0.19405 -0.02148 0.00797 0.03440 0.04783 0.07937 0.09248 0.10514 0.11726 0.13141 0.15446 0.16298 0.17291 0.18328 0.18533 0.20814 0.22683 0.24157 0.26931 0.28451 0.28503 0.29102 0.29619 0.31461 0.33121 0.34408 0.36862 0.37959 0.38417 0.42380 0.44815 0.47700 0.48805 0.52277 0.53021 0.55033 0.57039 0.59762 0.60290 0.66271 0.72731 0.75643 0.78125 0.79176 0.79289 0.81879 0.85089 0.86188 0.89577 0.91017 0.95351 0.98835 1.02035 1.03307 1.06235 1.06524 1.10566 1.10634 1.14511 1.28214 1.33246 1.35270 1.41444 1.66537 1.69551 22.32773 22.39468 22.51029 22.62879 31.41719 31.45557 31.48071 41.54502 41.55953 0.00002 0.58055 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.06491 0.07668 0.06264 0.02573 -0.01170 -0.01122 0.02245 0.00520 0.03389 -0.00101 0.01361 0.00197 0.00001 0.00799 0.00001 -0.05314 -0.02057 -0.00012 0.02631 -0.02045 -0.00002 0.00000 0.00001 0.00309 0.00000 0.00469 -0.00001 0.00868 0.00000 0.00135 -0.00276 -0.00344 -0.00757 -0.00050 -0.00577 0.03574 -0.00746 -0.00001 0.00251 0.00001 0.00190 0.03981 0.00002 0.00770 -0.01294 0.00051 0.01277 -0.00004 -0.00479 0.01546 0.01758 0.00522 -0.00970 -0.00001 0.00241 -0.00993 -0.00001 0.01703 0.03151 -0.00006 -0.00373 0.00583 -0.01949 -0.00003 -0.00550 0.00332 0.01005 0.00002 -0.00151 0.00008 -0.00818 -0.00212 0.01486 0.00452 0.00137 0.00606 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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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85917 0.97702 0.85012 1.30450 1.02298 1.05634 0.42113 0.21320 0.38646 1.13254 0.85916 0.97903 0.84371 1.29361 1.03060 1.05406 0.43075 0.21713 0.38389 1.15913 0.83127 0.81850 0.70773 0.94697 0.95277 1.21217 0.13215 0.13358 0.51791 1.15916 0.83118 0.82427 0.72320 0.95654 0.96115 1.19972 0.17006 0.13862 0.52038 1.15910 0.83137 0.82123 0.72473 0.96854 0.96176 1.21604 0.23440 0.17499 0.57167 1.17436 0.81434 0.73497 0.61100 0.74489 0.92313 0.94810 0.07348 0.13737 0.17113 1.17423 0.81441 0.72774 0.67684 0.91431 0.85370 0.94538 0.17444 0.09958 0.25397 1.17452 0.81453 0.79506 0.09879 0.83482 0.86692 0.78207 0.08707 0.03320 0.15479 1.17453 0.81451 0.79623 0.11306 0.83625 0.86639 0.77507 0.13219 0.03915 0.15096 0.51537 0.27046 0.51537 0.27047 0.50320 0.21811 0.51018 0.29046 0.50829 0.24575 0.50829 0.24576 0.50232 0.22607 0.49488 0.20627 0.48661 0.16640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C H H H H H H H H H -0.223454 -0.224492 -0.412194 -0.484287 -0.663837 -0.332762 -0.634605 0.358229 0.301653 0.214168 0.214163 0.278697 0.199359 0.245961 0.245950 0.271607 0.298856 0.346989 0.00000 3.09553126e-01 -3.15459993e+00 -1.54981504e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7868 -8.0182 -0.0039 8.0567 -40.6251 -51.7754 -55.4054 8.6300 0.0057 -0.0006 8.6435 -2.5068 -6.1367 8.6300 0.0057 -0.0006 -35.2219 -25.6545 -0.0784 -2.9096 -30.9097 -0.0639 1.6883 4.5427 -0.0397 -0.0072 -1453.0498 -289.2094 -64.8575 49.4497 0.1711 -3.4588 -0.0303 0.0484 -0.0206 -332.1277 -318.4409 -65.1496 0.0324 0.0268 -16.2661 0 -471.9790294 6.455E-9 3.72E-4 6.426229,-1.863713,-4.562516,6.4161739,0.0042369,-0.0004228 C01 [X(C4H9N3O2)] 0.3095531 -3.1545999 -0.0015498 @ 0.000192438 0.000275928 0.000055654 -0.000189446 -0.000043409 0.000041855 0.001234976 -0.000273552 0.000027518 -0.000105271 0.000894622 0.000058104 0.000313819 -0.000320696 0.000010148 -0.001544161 -0.000031456 0.000010950 0.000004372 0.000892774 -0.000003097 -0.000692859 -0.000636166 -0.000135669 0.000050033 -0.000339663 -0.000091801 0.000140504 -0.000114854 0.000156264 0.000135163 -0.000116022 -0.000157606 0.000007714 0.000121015 0.000003004 0.000004391 -0.000128209 0.000000937 0.000113979 -0.000193839 0.000042721 0.000112983 -0.000193201 -0.000041182 -0.000107241 -0.000193780 0.000007760 0.000000348 0.000211552 0.000010042 0.000328260 0.000188956 0.000004400 122.0617 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253514 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12493.inp" -scrdir="/scratch/" chk=000253514-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 000253514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.001634 0.000382 0.041999 0.008991 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.052277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.7247128293 108 252 108 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.885476 0.000000 2.361491 4.356068 0.000000 2.374061 2.385422 2.331664 0.000000 4.335753 2.324274 4.643286 2.345116 0.000000 3.054738 5.586076 1.487423 3.781301 6.114702 0.000000 2.847349 5.711753 2.573177 4.466174 6.777559 1.538510 0.000000 1.251989 3.006822 1.397828 1.440295 3.728772 2.594601 3.048807 0.000000 2.970192 1.253466 3.702731 1.424308 1.402243 5.097028 5.556073 2.551465 0.000000 3.811547 6.233054 2.109093 4.335606 6.603434 1.109322 2.166509 3.285794 5.675715 0.000000 3.811509 6.232364 2.109072 4.335448 6.602912 1.109319 2.166498 3.285931 5.675286 1.783846 0.000000 3.240387 4.732924 1.022352 2.423445 4.502617 2.118700 3.469903 2.083736 3.844577 2.438417 2.438180 0.000000 3.940925 6.814133 3.484035 5.529499 7.856579 2.151946 1.106403 4.131292 6.654919 2.455357 2.455302 4.260217 0.000000 2.601035 5.403350 2.880910 4.430615 6.649580 2.201545 1.100620 3.033266 5.378451 3.099995 2.539502 3.821951 1.795539 0.000000 2.601185 5.404237 2.880977 4.430853 6.650185 2.201552 1.100616 3.033202 5.378992 2.539486 3.099988 3.822146 1.795539 1.771968 0.000000 3.253086 3.250884 2.433975 1.021983 2.441072 3.912176 4.895534 2.115745 2.092286 4.333677 4.333692 2.081705 5.885508 4.975401 4.975461 0.000000 4.843285 3.260166 4.647849 2.569764 1.018383 6.133808 7.004042 4.008879 2.154810 6.536950 6.536379 4.285140 8.040359 6.965085 6.965700 2.234641 0.000000 5.015054 2.521251 5.595792 3.269096 1.017517 7.049766 7.610841 4.579931 2.064604 7.557450 7.556701 5.507555 8.705051 7.422486 7.423335 3.455870 1.751797 0.000000 C4H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:7,6,9,8,5,3,4,2,1/CRV:3.3,4.3,8.1,9.1/rA:18O1O1NNNCCC3C3HHHHHHHHH/rB:;;;;s3;s6;s1s3s4;s2s4s5;s6;s6;s3;s7;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 4.4718227 0.7627667 0.6570164 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= 2628 NPrTT= 13419 LenC2= 2481 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -471.644012421784 -471.043102216258 0.600910205526 -471.656465354740 -0.613363138482 -471.973062177085 -0.316596822345 -471.976348760906 -0.003286583821 -471.978587305491 -0.002238544585 -471.978896592203 -0.000309286712 -471.978993024297 -0.000096432094 -471.978996356293 -0.000003331996 -471.978998247952 -0.000001891659 -471.979013995571 -0.000015747619 -471.979014121951 -0.000000126380 -471.979014096974 0.000000024977 -471.979014127283 -0.000000030309 -471.979014128679 -0.000000001396 -471.979014128718 -0.000000000038 -471.979014128760 -0.000000000042 -471.979014128757 0.000000000003 -471.979014129 18 4.698378044812e+02 -2.008459956117e+03 6.149184246782e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18324460. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18317130. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.48D-15 1.75D-09 XBig12= 1.33D+02 6.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 7.63D+01 1.32D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 2.11D-01 6.64D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 1.58D-04 1.52D-03. 33 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 1.29D-08 1.74D-05. 3 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 8.33D-13 1.28D-07. 1 vectors produced by pass 6 Test12= 4.48D-15 1.75D-09 XBig12= 1.97D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.075 0.196 77.492 0.002 0.001 41.664 133.495 3.459 169.520 0.003 0.014 61.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352.300S 2018-02-12T13:59:13.000+01:00 -18.72835 -18.72630 -14.04230 -14.03014 -14.02308 -10.03601 -10.03333 -9.94544 -9.88230 -0.96997 -0.94687 -0.86541 -0.84110 -0.81186 -0.68986 -0.61387 -0.56323 -0.53115 -0.51298 -0.50972 -0.46429 -0.42279 -0.41938 -0.39336 -0.35689 -0.34840 -0.34676 -0.33366 -0.32599 -0.31213 -0.23512 -0.22803 -0.22314 -0.21193 -0.19405 -0.02148 0.00797 0.03440 0.04784 0.07937 0.09248 0.10514 0.11726 0.13141 0.15447 0.16297 0.17291 0.18328 0.18533 0.20814 0.22683 0.24156 0.26931 0.28451 0.28502 0.29102 0.29617 0.31462 0.33123 0.34408 0.36862 0.37960 0.38419 0.42380 0.44815 0.47700 0.48805 0.52277 0.53020 0.55033 0.57039 0.59764 0.60291 0.66271 0.72732 0.75644 0.78126 0.79177 0.79290 0.81879 0.85089 0.86188 0.89577 0.91018 0.95350 0.98834 1.02035 1.03307 1.06235 1.06523 1.10566 1.10635 1.14511 1.28213 1.33246 1.35270 1.41443 1.66533 1.69552 22.32773 22.39468 22.51030 22.62879 31.41719 31.45557 31.48071 41.54503 41.55954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C H H H H H H H H H -0.223499 -0.224447 -0.412171 -0.484265 -0.663825 -0.332779 -0.634558 0.358291 0.301546 0.214163 0.214158 0.278703 0.199351 0.245950 0.245939 0.271596 0.298857 0.346991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.223499 -0.224447 -0.133469 -0.212668 -0.017976 0.095541 0.056682 0.358291 0.301546 0.00000 -1.59410619e-01 -3.16574655e+00 7.20127467e-04 1.00074706e+02 1.95715660e-01 7.74921993e+01 2.09198335e-03 9.59042382e-04 4.16644250e+01 -109.6716 -62.7451 -13.6039 -8.0032 -3.6525 -0.0010 -0.0008 -0.0004 13.1181 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 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 -109.6270 -62.1181 3.7727 73.6789 132.9078 247.3168 260.0942 290.9692 301.2797 394.2126 415.2586 431.6101 513.5845 582.7690 592.4220 691.5697 728.7382 763.3459 798.2153 848.8760 910.7335 995.8644 1040.2861 1094.7425 1129.2874 1141.3733 1206.0898 1285.8874 1296.3067 1338.8285 1406.0235 1445.6052 1464.6587 1474.3343 1486.2843 1523.2583 1609.9432 1668.1505 1714.3179 2956.7779 2997.5366 3000.8457 3099.4921 3131.3863 3514.1760 3525.3187 3532.8418 3687.5322 2.3894 3.2707 1.9064 3.7401 4.8141 1.5307 4.4650 1.1360 6.0224 7.2537 1.2704 3.2227 1.1271 3.5512 1.1672 11.6260 10.3167 5.5818 1.1178 3.3341 4.4930 2.6690 1.8679 2.6169 2.6675 1.5018 2.6349 1.0983 2.8017 1.3323 1.2074 2.0418 1.0398 1.0740 1.1717 1.4226 1.1816 4.1728 7.7925 1.0575 1.1054 1.0407 1.0951 1.1012 1.0762 1.0635 1.0585 1.1035 0.0169 0.0074 0.0000 0.0120 0.0501 0.0552 0.1780 0.0567 0.3221 0.6642 0.1291 0.3537 0.1752 0.7106 0.2413 3.2761 3.2280 1.9163 0.4196 1.4155 2.1957 1.5596 1.1910 1.8478 2.0043 1.1527 2.2583 1.0700 2.7739 1.4071 1.4064 2.5140 1.3142 1.3755 1.5250 1.9449 1.8045 6.8414 13.4930 5.4471 5.8517 5.5213 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