Gaussian 09 GINC-KIMIK2066 CBGUSER 000018615 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0556 0 1 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-570.inp" -scrdir="/scratch/" chk=000018615.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 6 14 15 7 16 17 5 6 8 9 7 10 11 12 13 1.2275 1.4582 1.019 1.0192 1.3785 1.015 1.0147 1.5275 1.5273 1.0977 1.0978 1.516 1.0965 1.0966 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 16 5 5 5 6 6 8 4 4 4 7 7 10 2 2 2 4 4 12 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 15 16 17 17 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 109.3609 109.7004 106.275 122.3218 120.9497 116.7285 111.2062 109.5935 109.43 109.9842 109.8498 106.6691 112.4072 109.9947 110.0014 108.297 108.0912 107.9204 110.3141 109.0766 109.2672 110.1125 110.2707 107.7482 123.7312 123.954 112.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 16 16 17 17 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 11 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 12 13 4 12 13 1 5 1 5 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 1 3 1 3 1 3 176.9204 -62.0155 55.5375 60.7314 -178.2045 -60.6515 179.9971 -0.0132 0.0099 179.9995 178.3035 -60.9399 57.8039 -59.8781 60.8784 179.6223 56.7645 177.521 -63.7351 -179.1368 60.4189 -58.3521 59.2725 -61.1719 -179.9429 -57.843 -178.2873 62.9417 -0.0042 -179.9939 -121.7324 58.278 121.5909 -58.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1882 LenP2D= 6939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.37D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00209 0.00388 0.00578 0.01572 0.01956 0.02081 0.03565 0.03697 0.04345 0.04567 0.04871 0.05357 0.05676 0.08336 0.09232 0.09392 0.12228 0.12688 0.13003 0.15300 0.16004 0.16128 0.16387 0.21765 0.21940 0.22664 0.24749 0.25852 0.29812 0.30289 0.30452 0.33883 0.33997 0.34132 0.34151 0.34236 0.34315 0.41507 0.44507 0.45181 0.45318 0.47662 0.51015 0.83192 RFO step: Lambda=-4.71995931D-08. 1 2 0.00058498 0.00000042 0.00000045 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D32 D33 D34 2.39343 2.78836 1.93529 1.93717 2.62286 1.92384 1.92775 2.92003 2.91314 2.08934 2.09264 2.89991 2.09284 2.09734 2.09398 2.11644 2.00320 1.98479 1.95548 2.13228 2.06775 2.08310 1.96148 1.93007 1.88405 1.89770 1.92202 1.86622 1.95355 1.93265 1.90154 1.93953 1.86658 1.86628 1.92480 1.88353 1.99050 1.91050 1.89134 1.86119 2.12117 2.14296 2.01889 -2.98089 -0.89474 1.16966 1.01833 3.10448 -1.11430 3.11878 -0.04200 -0.01159 3.11082 2.92860 -1.17989 0.86798 -1.23030 0.94439 2.99226 0.80565 2.98035 -1.25497 3.12011 1.05038 -0.97302 0.97749 -1.09223 -3.11563 -1.06192 -3.13165 1.12814 -0.74284 2.41820 -2.91370 0.24734 1.33851 -1.78363 -0.00012 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00011 -0.00003 0.00001 0.00000 0.00000 0.00023 0.00021 0.00011 -0.00005 0.00017 -0.00013 0.00001 -0.00008 -0.00013 0.00009 0.00004 0.00006 0.00002 0.00003 -0.00009 0.00004 -0.00010 0.00011 0.00001 0.00005 0.00003 -0.00006 -0.00002 -0.00001 0.00009 -0.00001 -0.00008 -0.00014 -0.00018 -0.00013 -0.00073 -0.00077 -0.00073 0.00001 -0.00022 -0.00002 -0.00026 -0.00016 -0.00008 0.00001 -0.00009 -0.00001 0.00008 -0.00013 -0.00005 0.00004 0.00022 0.00020 0.00025 0.00025 0.00022 0.00028 0.00009 0.00007 0.00012 -0.00006 0.00018 -0.00014 0.00010 -0.00023 0.00001 -0.00005 -0.00015 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00014 0.00004 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00006 0.00017 -0.00002 0.00016 0.00000 0.00007 -0.00007 0.00001 0.00006 0.00020 -0.00005 -0.00011 -0.00012 -0.00002 -0.00001 0.00014 -0.00012 0.00005 -0.00003 0.00008 0.00000 0.00007 -0.00004 -0.00006 -0.00006 0.00004 0.00001 -0.00005 -0.00085 -0.00085 -0.00088 -0.00123 -0.00123 -0.00126 -0.00007 0.00013 0.00012 0.00032 -0.00016 -0.00034 -0.00030 -0.00017 -0.00035 -0.00031 -0.00016 -0.00035 -0.00030 -0.00003 -0.00006 0.00007 -0.00008 -0.00011 0.00002 0.00015 0.00012 0.00025 -0.00064 -0.00084 -0.00051 -0.00072 -0.00044 -0.00065 -0.00014 -0.00015 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00013 0.00003 0.00003 0.00003 0.00013 -0.00001 -0.00003 0.00002 0.00005 0.00039 0.00019 0.00027 -0.00005 0.00024 -0.00019 0.00002 -0.00002 0.00006 0.00005 -0.00007 -0.00005 0.00000 0.00001 0.00005 -0.00009 -0.00005 0.00008 0.00009 0.00005 0.00010 -0.00010 -0.00008 -0.00007 0.00013 0.00000 -0.00014 -0.00099 -0.00103 -0.00102 -0.00196 -0.00200 -0.00199 -0.00005 -0.00009 0.00010 0.00007 -0.00032 -0.00042 -0.00029 -0.00026 -0.00036 -0.00023 -0.00029 -0.00040 -0.00026 0.00019 0.00014 0.00032 0.00017 0.00011 0.00029 0.00024 0.00019 0.00037 -0.00070 -0.00067 -0.00065 -0.00062 -0.00067 -0.00064 2.39329 2.78821 1.93528 1.93715 2.62291 1.92385 1.92776 2.92017 2.91317 2.08937 2.09267 2.90004 2.09283 2.09732 2.09400 2.11649 2.00360 1.98498 1.95574 2.13223 2.06799 2.08291 1.96150 1.93005 1.88411 1.89775 1.92195 1.86617 1.95355 1.93267 1.90159 1.93945 1.86653 1.86635 1.92489 1.88358 1.99060 1.91040 1.89125 1.86112 2.12130 2.14296 2.01875 -2.98188 -0.89577 1.16864 1.01637 3.10248 -1.11629 3.11872 -0.04208 -0.01149 3.11089 2.92828 -1.18031 0.86768 -1.23056 0.94403 2.99203 0.80536 2.97995 -1.25524 3.12030 1.05052 -0.97270 0.97766 -1.09212 -3.11534 -1.06168 -3.13146 1.12851 -0.74354 2.41753 -2.91436 0.24672 1.33784 -1.78428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.002449 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.785660e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 6 14 15 7 16 17 5 6 8 9 7 10 11 12 13 1.2665 1.4755 1.0241 1.0251 1.388 1.018 1.0201 1.5452 1.5416 1.1056 1.1074 1.5346 1.1075 1.1099 1.1081 1.12 -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 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 14 7 7 16 5 5 5 6 6 8 4 4 4 7 7 10 2 2 2 4 4 12 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 15 15 16 17 17 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 114.7751 113.7199 112.0406 122.1708 118.4732 119.3529 112.3848 110.5849 107.9479 108.7304 110.1235 106.9265 111.9302 110.7328 108.9505 111.1271 106.9473 106.9297 110.2828 107.9183 114.0473 109.4637 108.3656 106.6382 121.534 122.7825 115.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 16 16 17 17 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 12 13 4 12 13 1 5 1 5 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 1 3 1 3 1 -170.7926 -51.2649 67.0166 58.3459 177.8736 -63.8449 178.6929 -2.4062 -0.6639 178.237 167.7967 -67.6025 49.7314 -70.491 54.1097 171.4436 46.1606 170.7614 -71.9047 178.7691 60.1824 -55.7497 56.0063 -62.5804 -178.5125 -60.8436 -179.4303 64.6376 -42.5617 138.5526 -166.943 14.1713 76.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.140831 0.000000 2.299196 6.166652 0.000000 2.811612 2.450650 3.754416 0.000000 2.425655 3.805355 2.405326 1.527501 0.000000 4.325699 1.458241 4.925575 1.527344 2.520688 0.000000 1.227501 4.979207 1.378509 2.529230 1.516016 3.878891 0.000000 2.764813 2.700888 4.051338 1.097713 2.159356 2.164194 2.774394 0.000000 2.720480 2.687723 4.032019 1.097820 2.157346 2.162565 2.747618 1.761116 0.000000 3.117203 4.119522 2.644975 2.163568 1.096513 2.773188 2.131760 2.499886 3.067139 0.000000 3.114114 4.094216 2.642712 2.163714 1.096595 2.748296 2.129157 3.068974 2.516409 1.773366 0.000000 4.777030 2.090456 5.082598 2.163972 2.770207 1.095243 4.189145 2.508614 3.070907 2.571284 3.097266 0.000000 4.750094 2.093095 5.053478 2.166214 2.756303 1.095561 4.163195 3.073862 2.520693 3.112302 2.528595 1.769563 0.000000 6.097774 1.019030 6.948343 3.337333 4.548430 2.037193 5.837649 3.646830 3.611428 4.751697 4.700632 2.387812 2.350261 0.000000 5.100658 1.019249 6.321786 2.658391 4.066108 2.041424 5.082660 3.014759 2.459549 4.610587 4.254642 2.939812 2.386968 1.630782 0.000000 3.209990 6.340271 1.015037 4.061374 2.555574 4.981403 2.104009 4.483530 4.475076 2.535787 2.534813 5.005731 4.979712 7.013951 6.583107 0.000000 2.586366 7.047997 1.014686 4.604795 3.360891 5.867085 2.090118 4.796325 4.770869 3.609680 3.607035 6.051192 6.018767 7.870926 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81 82 83 84 85 86 87 88 89 90 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 -18.72957 -14.01579 -13.96538 -9.99851 -9.91010 -9.90064 -9.88258 -0.96117 -0.82957 -0.80868 -0.71195 -0.62355 -0.54805 -0.51814 -0.48367 -0.44075 -0.42686 -0.41863 -0.39386 -0.36809 -0.34542 -0.32681 -0.31206 -0.30035 -0.28808 -0.22954 -0.20106 -0.17281 -0.00966 0.05339 0.07215 0.09257 0.10372 0.11744 0.13975 0.15218 0.16127 0.17765 0.19435 0.21087 0.21518 0.23196 0.24259 0.25005 0.25692 0.28814 0.30922 0.31855 0.33625 0.35837 0.38315 0.39519 0.41647 0.43857 0.46142 0.49096 0.50316 0.52112 0.53498 0.55581 0.61304 0.63571 0.69872 0.76031 0.80188 0.81761 0.87481 0.90089 0.91229 0.94816 0.95725 0.97293 0.98832 1.05103 1.06305 1.08642 1.13146 1.15624 1.22790 1.32617 1.38372 1.49550 1.67187 22.42458 22.54388 22.63188 22.67951 31.45525 31.48533 41.55159 0.58054 0.00000 0.00000 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0.00847 0.00353 -0.00032 -0.00141 0.00116 -0.00970 -0.00047 0.00002 0.00003 0.00151 0.00079 0.00093 0.00051 -0.00054 -0.00063 0.00196 0.00799 -0.00982 -0.01817 0.04107 -0.03500 0.00988 0.10379 -0.06204 0.04511 0.07300 -0.10145 -0.07691 -0.05197 -0.01280 -0.09324 0.05873 0.01253 0.00092 0.03709 -0.00791 0.28409 -0.82232 -0.07336 0.22702 0.87236 0.49041 0.73160 0.46205 -1.05144 0.29238 0.09334 -0.02718 -0.62492 0.12029 -0.10254 0.50448 0.02355 -0.35752 -0.34986 -0.23983 0.01246 0.13900 0.24545 0.10979 -0.15766 0.29198 0.22622 0.14541 -0.39428 0.05142 0.01483 1.09676 0.69130 -1.12590 -0.38806 0.48745 -0.11231 0.25866 0.30882 0.27194 -0.30129 -0.20546 1.79424 0.47977 0.23219 0.46755 -0.07519 -0.37370 0.19588 0.02658 0.02505 0.01174 -0.45461 -0.03055 -0.04027 -0.00196 0.02243 0.03935 -0.00660 -0.06399 -0.00269 -0.00005 0.00011 -0.00002 -0.00017 -0.00008 -0.00017 -0.00019 0.02120 0.12427 -0.00462 -0.02316 0.03546 0.09005 0.14502 0.20257 0.00597 -0.02512 -0.04119 0.01623 -0.02820 0.07493 0.01857 0.01689 -0.02701 0.00526 0.00000 0.04746 -0.00218 0.00012 -0.10067 -0.05614 0.01073 -0.05018 0.01768 0.08167 -0.04331 -0.05045 0.05119 -0.00944 0.01549 -0.03720 -0.06956 -0.01470 0.01223 -0.03365 0.00401 0.06388 -0.10824 -0.08602 -0.00713 -0.02565 0.01463 -0.09916 -0.13972 -0.12863 -0.13763 -0.02726 -0.04631 0.23157 0.06383 -0.02437 -0.00369 -0.01686 -0.05394 -0.02617 0.34224 -0.22290 0.24368 -0.75944 -0.04698 0.19634 0.12522 0.22819 0.13657 0.06777 0.89698 -0.03349 -0.02751 0.08792 -0.48340 -0.25329 -0.13797 0.25995 0.01355 0.00587 0.00379 0.00251 -0.00725 0.00221 0.00879 0.00034 0.00048 0.00001 -0.00086 0.00020 0.00004 0.00089 -0.01425 0.01466 0.00062 0.00102 0.00174 0.04137 0.07749 0.10786 0.00672 -0.01844 -0.02443 0.00983 -0.02688 0.09204 0.02676 0.00632 -0.05930 0.01292 0.00002 0.07373 -0.01312 0.00047 -1.15054 -0.66171 -0.12883 -1.12332 0.07376 0.89599 0.00938 -0.52451 0.22376 -0.33357 -0.06217 -0.01676 -0.18676 -0.83417 0.00732 -0.36437 0.01091 0.44277 -0.62894 -0.45580 -0.02650 0.10249 0.09420 0.26090 -0.52119 -0.52549 -0.43070 -0.09401 -0.16710 0.54151 0.13033 0.00640 -0.45140 -0.36282 0.43675 0.18093 -2.25584 0.37336 -0.48196 1.34137 -0.43878 -0.03404 -0.35182 -0.54231 0.50999 -0.05630 -0.24367 -0.01051 -0.00265 -0.03636 0.66148 0.31586 0.22030 -0.17571 0.01781 -0.03782 -0.01096 -0.02366 -0.02118 -0.00175 -0.00491 -0.00002 0.00019 0.00001 0.00010 -0.00002 -0.00001 -0.00001 0.02562 0.11267 -0.00543 -0.04455 0.08057 0.10257 0.02566 -0.20398 -0.01871 0.07294 0.10497 -0.00911 0.01156 -0.05144 -0.01900 -0.05190 0.03315 -0.00929 -0.00018 0.02285 0.00304 0.00008 -0.08123 -0.02724 0.05919 0.11346 -0.02273 -0.03537 0.04472 0.00634 -0.03520 -0.07426 -0.02068 0.01996 0.02989 -0.07594 0.00775 -0.05300 -0.00224 0.02824 -0.01130 -0.02108 -0.00512 -0.01835 -0.01278 0.08957 -0.25496 -0.03013 0.00642 0.00613 -0.00517 0.08128 -0.05035 0.00254 0.14055 0.05660 0.01659 0.02532 -0.38249 0.09328 0.09249 -0.71362 0.45418 -0.17839 0.02342 0.17095 -0.27441 -0.05373 -0.83412 0.02142 0.01603 0.04050 -0.67675 -0.11395 -0.03224 0.05449 -0.00219 0.00203 0.00104 -0.00083 -0.01097 0.00025 -0.00180 0.00001 0.00044 0.00023 0.00005 0.00042 0.00173 0.00054 0.01301 -0.00030 -0.00188 -0.01828 0.03044 0.04615 0.02086 -0.10055 -0.00879 0.04216 0.06686 -0.01141 0.02057 -0.07611 -0.02481 -0.06234 0.04071 -0.01113 -0.00079 0.03230 -0.00028 0.00001 -0.59813 -0.30836 0.50926 1.70141 -0.22453 -0.56979 0.02403 0.09668 -0.08472 -0.50879 0.14190 -0.32705 -0.32404 -0.57490 0.18006 -0.55994 0.00392 0.28500 -0.29726 -0.45236 -0.06469 -0.30899 -0.00340 -0.04548 -0.68036 -0.42488 -0.06582 -0.01477 0.00474 0.00819 0.12856 0.08683 0.67721 0.91054 -0.54368 -0.24230 1.82334 -0.91838 -0.20215 1.24509 -0.95270 0.40902 -0.14290 -0.37695 0.58591 -0.04076 -0.50925 0.02446 0.01567 0.10530 0.82682 -0.09882 0.06988 -0.36765 -0.03302 -0.04848 -0.04838 0.03175 -0.02340 -0.01397 -0.02034 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13245 0.85926 0.97232 0.83559 1.32056 1.05993 1.02584 0.44797 0.20091 0.37024 1.15941 0.83098 0.84726 0.78826 0.92095 1.01267 1.12560 0.14997 0.27120 0.41205 1.15913 0.83128 0.82626 0.72020 0.97869 0.97793 1.19179 0.19488 0.18156 0.55908 1.17425 0.81424 0.72763 0.59415 0.84897 0.88776 0.94332 0.04007 0.10861 0.21806 1.17421 0.81419 0.72714 0.62485 0.87605 0.90221 0.92700 0.09935 0.18110 0.21481 1.17429 0.81427 0.73250 0.60684 0.83311 0.87278 0.94158 0.06787 0.12285 0.25200 1.17455 0.81413 0.79425 0.20432 0.89546 0.87192 0.72271 0.10430 0.03900 0.15809 0.51240 0.24301 0.51546 0.27557 0.51425 0.24986 0.51456 0.25460 0.52162 0.26812 0.52448 0.29792 0.51273 0.22855 0.51060 0.23925 0.49677 0.18907 0.49190 0.18032 0.4728 4.7877 1.4292 5.0187 -34.5887 -45.2307 -43.5150 4.7563 -5.3030 -1.8844 6.5228 -4.1193 -2.4035 4.7563 -5.3030 -1.8844 32.9612 5.0739 -0.9527 5.1063 26.7018 18.6839 1.6167 -3.2090 0.6296 6.2351 -955.1099 -195.4453 -64.1344 -10.2933 -60.4258 20.2493 -1.1116 1.7345 -0.5088 -237.0037 -226.7803 -41.1846 -19.9010 -2.8033 -5.0646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.258024 0.000000 2.317189 6.153762 0.000000 2.960701 2.476019 3.697014 0.000000 2.462471 3.858589 2.475255 1.545215 0.000000 4.381453 1.475536 4.986035 1.541570 2.564843 0.000000 1.266546 5.021128 1.387959 2.552213 1.534567 3.917136 0.000000 3.323788 2.681496 3.826854 1.105633 2.193507 2.166446 2.898113 0.000000 2.566739 2.742099 3.995592 1.107380 2.160686 2.185719 2.666149 1.778102 0.000000 3.347544 4.219452 2.559832 2.196781 1.107484 2.889951 2.192385 2.509480 3.086799 0.000000 2.865610 4.111804 3.049879 2.175633 1.109866 2.722684 2.140004 3.096157 2.563841 1.781624 0.000000 4.993772 2.100269 5.109778 2.177768 2.809752 1.108088 4.279822 2.512840 3.097980 2.690721 3.033921 0.000000 4.519825 2.185943 5.223904 2.172268 2.761626 1.119972 4.114034 3.084081 2.538060 3.212008 2.449476 1.786861 0.000000 6.231161 1.024109 7.021730 3.399864 4.662336 2.119549 5.932102 3.602596 3.728488 4.900192 4.806562 2.406687 2.596665 0.000000 5.117041 1.025104 6.379548 2.723013 4.176029 2.108307 5.131151 2.997051 2.558214 4.752675 4.380615 2.989598 2.564422 1.699281 0.000000 3.238620 6.307633 1.018050 3.963123 2.647110 5.064893 2.113659 4.039367 4.498707 2.292779 3.208340 4.966899 5.330229 7.090581 6.685345 0.000000 2.543311 6.999817 1.020122 4.529897 3.412266 5.899328 2.077768 4.601066 4.667132 3.577197 3.929710 6.088240 6.127862 7.907020 7.138799 1.759326 0.000000 7.2626773 1.0346360 0.9490117 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1878 LenP2D= 6907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.33D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -342.482340260763 -342.553791729223 -0.071451468460 -342.616362149093 -0.062570419871 -342.209466099436 0.406896049657 -342.679143083510 -0.469676984074 -342.709863675183 -0.030720591673 -342.715067570696 -0.005203895514 -342.715210437670 -0.000142866974 -342.715216052740 -0.000005615070 -342.715343063249 -0.000127010509 -342.715343085453 -0.000000022204 -342.715343105192 -0.000000019739 -342.715343126403 -0.000000021211 -342.715343130468 -0.000000004065 -342.715343130509 -0.000000000040 -342.715343130510 -0.000000000001 -342.715343131 16 3.414879324739e+02 -1.408489140024e+03 4.204301707597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9345323. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86003637e-01 1.88360713e+00 5.62275683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007187216 -0.050790114 0.000386275 -0.012286593 -0.006376774 -0.002906208 0.014167589 0.006693370 0.000220768 0.000373716 0.004706146 -0.001905614 -0.005960459 -0.003651089 0.000761499 0.005962635 -0.002453240 -0.000758147 -0.004597785 0.040173642 -0.000411119 -0.001740022 -0.002718798 -0.002861670 0.000655407 -0.004352138 0.004245537 -0.001151928 0.006193777 -0.005001482 -0.001079343 0.006725507 0.005102076 0.000145484 0.004007803 -0.006391325 0.008133584 0.013012834 0.009632200 -0.012150277 0.002787570 -0.005400141 0.002009388 -0.011465182 0.005391277 -0.002812925 0.002831340 -0.000077499 0.003144313 -0.005324656 -0.000026426 0.050790114 0.010674729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -342.723223106505 -342.723238158566 -0.000015052061 -342.723238194256 -0.000000035689 -342.723238212574 -0.000000018318 -342.723238215900 -0.000000003326 -342.723238216174 -0.000000000274 -342.723238216233 -0.000000000059 -342.723238216239 -0.000000000006 -342.723238216 8 3.410412232382e+02 -1.399951524680e+03 4.164831484097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9344882. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 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 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 -18.727452 -14.021634 -13.966635 -10.001948 -9.917209 -9.907483 -9.887758 -0.939986 -0.824499 -0.792739 -0.706386 -0.619799 -0.543922 -0.518492 -0.487863 -0.439723 -0.427229 -0.409877 -0.386056 -0.364887 -0.340299 -0.330100 -0.308772 -0.299495 -0.284616 -0.227124 -0.198062 -0.169211 -0.018453 0.050959 0.070829 0.098095 0.100717 0.118191 0.137625 0.142080 0.146950 0.171888 0.185382 0.201543 0.206433 0.209973 0.229318 0.234945 0.276369 0.286061 0.310692 0.320755 0.337049 0.367848 0.372309 0.393520 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 1.13252 0.85920 0.97374 0.85103 1.30091 1.03225 1.04491 0.46248 0.26842 0.33904 1.15930 0.83122 0.83135 0.76538 0.93081 0.96699 1.17996 0.18241 0.22779 0.49789 1.15916 0.83128 0.82822 0.72249 0.98274 1.04939 1.10207 0.22013 0.31269 0.41082 1.17430 0.81426 0.72723 0.60406 0.83954 0.88180 0.93859 0.03146 0.12918 0.21459 1.17426 0.81423 0.72674 0.63940 0.86465 0.88970 0.92329 0.09353 0.16215 0.20853 1.17436 0.81433 0.73160 0.61219 0.82425 0.86165 0.92835 0.06819 0.12678 0.22724 1.17463 0.81412 0.79506 0.24212 0.87783 0.81649 0.75652 0.10374 0.07553 0.11116 0.51135 0.26312 0.50928 0.25896 0.51365 0.28370 0.50706 0.26509 0.51673 0.28298 0.51387 0.31162 0.50358 0.22393 0.50212 0.23348 0.49354 0.19495 0.48816 0.17859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C H H H H H H H H H H -0.264520 -0.573107 -0.618994 -0.355001 -0.496484 -0.368938 0.232799 0.225532 0.231758 0.202650 0.227853 0.200290 0.174505 0.272496 0.264403 0.311511 0.333248 0.00000 -1.84412445e-02 1.39747906e+00 -5.00265305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0469 3.5520 -1.2715 3.7731 -32.4264 -43.6849 -46.2522 4.9599 -9.5909 -0.8331 8.3614 -2.8970 -5.4644 4.9599 -9.5909 -0.8331 17.1174 -10.6509 -20.6090 0.6256 9.8764 -8.7543 3.3566 0.9546 -10.2954 6.3390 -908.1155 -170.6302 -117.2095 -1.6625 -90.2779 0.3542 12.2390 -31.8320 19.6713 -230.7720 -245.6140 -45.4518 -19.2726 -25.6961 2.0514 0 -342.7232382 8.525E-9 3.482E-5 6.2165048,-2.1538779,-4.0626269,3.6875293,-7.1305971,-0.6194181 C01 [X(C4H10N2O1)] -0.0184412 1.3974791 -0.5002653 @ -0.000013650 0.000096468 -0.000069563 0.000013658 0.000042199 -0.000004333 -0.000009292 0.000000154 0.000006618 0.000011322 0.000004139 0.000006218 -0.000029923 0.000060124 0.000005960 -0.000029372 -0.000051524 -0.000001885 0.000031601 -0.000142931 0.000097850 -0.000001679 -0.000005878 -0.000010714 -0.000008683 -0.000016456 -0.000006825 0.000010058 -0.000002869 -0.000004717 0.000004990 -0.000004211 -0.000004426 0.000008177 0.000004365 -0.000002457 0.000008123 0.000019154 0.000017949 -0.000036602 -0.000000621 0.000003475 0.000013445 -0.000034137 0.000002624 0.000008957 0.000008826 -0.000008969 0.000018870 0.000023198 -0.000026805 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000018615 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19967.inp" -scrdir="/scratch/" chk=000018615-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 000018615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.000142 0.000048 0.016267 0.006107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.443731e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 299.7039087618 90 208 90 28 28 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.258025 0.000000 2.317188 6.153762 0.000000 2.960701 2.476019 3.697014 0.000000 2.462471 3.858590 2.475255 1.545216 0.000000 4.381453 1.475536 4.986035 1.541570 2.564844 0.000000 1.266546 5.021129 1.387959 2.552213 1.534567 3.917136 0.000000 3.323788 2.681496 3.826854 1.105633 2.193507 2.166446 2.898113 0.000000 2.566740 2.742099 3.995592 1.107380 2.160687 2.185719 2.666149 1.778102 0.000000 3.347544 4.219453 2.559832 2.196781 1.107484 2.889951 2.192384 2.509480 3.086799 0.000000 2.865609 4.111804 3.049879 2.175632 1.109865 2.722684 2.140004 3.096156 2.563841 1.781623 0.000000 4.993773 2.100270 5.109778 2.177768 2.809752 1.108088 4.279823 2.512840 3.097980 2.690722 3.033921 0.000000 4.519825 2.185943 5.223905 2.172268 2.761626 1.119971 4.114034 3.084081 2.538060 3.212009 2.449476 1.786861 0.000000 6.231161 1.024109 7.021730 3.399864 4.662336 2.119550 5.932103 3.602596 3.728488 4.900193 4.806562 2.406687 2.596665 0.000000 5.117041 1.025104 6.379548 2.723013 4.176028 2.108307 5.131151 2.997051 2.558213 4.752675 4.380615 2.989598 2.564422 1.699282 0.000000 3.238620 6.307634 1.018050 3.963123 2.647110 5.064894 2.113660 4.039367 4.498708 2.292779 3.208340 4.966899 5.330230 7.090582 6.685345 0.000000 2.543311 6.999818 1.020122 4.529897 3.412266 5.899328 2.077768 4.601066 4.667132 3.577197 3.929710 6.088240 6.127862 7.907020 7.138799 1.759326 0.000000 C4H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:4,5,6,7,2,3,1/CRV:4.3,7.1/rA:17O1NNCCCC3HHHHHHHHHH/rB:;;;s4;s2s4;s1s3s5;s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;; 7.2626781 1.0346359 0.9490116 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= 1953 NPrTT= 9768 LenC2= 1878 LenP2D= 6907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.33D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -342.496579259504 -342.559666938439 -0.063087678936 -342.603243914649 -0.043576976210 -342.267324920234 0.335918994415 -342.699778310254 -0.432453390020 -342.721165815509 -0.021387505254 -342.723165878654 -0.002000063145 -342.723225064029 -0.000059185376 -342.723229433061 -0.000004369032 -342.723238679306 -0.000009246245 -342.723238673109 0.000000006197 -342.723238701911 -0.000000028802 -342.723238704423 -0.000000002512 -342.723238708124 -0.000000003701 -342.723238708182 -0.000000000058 -342.723238708183 -0.000000000002 -342.723238708 16 3.410412288469e+02 -1.399951544173e+03 4.164831678558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9345034. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9339811. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 8.09D+01 5.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 2.96D+01 9.63D-01. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 4.87D-02 3.37D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 2.19D-05 5.15D-04. 23 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 1.61D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 3.51D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.326 2.741 61.478 1.792 0.736 44.291 98.991 6.893 119.629 3.306 6.069 69.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT258.700S 2017-04-25T06:42:13.000+02:00 -18.72745 -14.02163 -13.96664 -10.00194 -9.91721 -9.90749 -9.88776 -0.93998 -0.82450 -0.79274 -0.70639 -0.61980 -0.54392 -0.51849 -0.48786 -0.43973 -0.42723 -0.40988 -0.38606 -0.36489 -0.34030 -0.33010 -0.30877 -0.29950 -0.28462 -0.22712 -0.19806 -0.16921 -0.01845 0.05096 0.07083 0.09810 0.10072 0.11819 0.13763 0.14208 0.14695 0.17189 0.18539 0.20154 0.20644 0.20998 0.22931 0.23496 0.27637 0.28606 0.31069 0.32077 0.33707 0.36785 0.37230 0.39352 0.40541 0.42398 0.44818 0.47805 0.50071 0.50393 0.51610 0.54270 0.59553 0.65695 0.68418 0.77151 0.78814 0.81297 0.84633 0.88736 0.90156 0.94638 0.96491 0.97181 1.00161 1.02277 1.05605 1.06314 1.13264 1.16902 1.21088 1.28130 1.34079 1.44503 1.68356 22.41221 22.53924 22.61875 22.66261 31.44075 31.47089 41.55832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C H H H H H H H H H H -0.264527 -0.573102 -0.618994 -0.355053 -0.496427 -0.368957 0.232821 0.225541 0.231768 0.202654 0.227840 0.200290 0.174509 0.272501 0.264410 0.311492 0.333235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.264527 -0.036191 0.025732 0.102256 -0.065933 0.005841 0.232821 0.00000 -6.74875458e-03 -1.46792911e+00 2.20911305e-01 7.63258649e+01 2.74094310e+00 6.14784210e+01 1.79151378e+00 7.35539301e-01 4.42910942e+01 -20.3611 -8.0543 0.0007 0.0007 0.0007 3.4772 34.0535 78.6080 108.4107 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 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 33.7360 78.5880 108.4104 144.9396 240.2188 293.4569 353.9647 453.2940 496.7538 525.9057 590.1596 600.8835 678.9357 759.3877 847.6721 862.5988 959.4229 1041.7467 1053.8476 1076.0259 1109.3556 1133.0263 1209.8143 1252.4377 1278.1725 1282.6802 1321.0878 1367.4901 1388.5139 1446.1875 1474.1251 1492.7769 1593.9262 1638.8130 1642.7449 2853.9320 2971.0105 2994.7425 3003.3118 3025.1006 3068.0259 3457.3850 3516.1448 3585.6750 3674.2367 3.1105 2.1117 2.6611 3.0872 1.1416 4.0379 2.9528 2.2474 1.2704 2.1290 1.5534 1.3592 2.2386 1.1568 2.1852 1.7550 1.8277 1.7664 3.1929 2.0816 2.4500 1.4423 1.3503 1.4436 1.1905 1.1433 1.6782 2.3041 1.4838 1.1022 1.0761 1.0906 1.4208 1.1400 3.2251 1.0716 1.0591 1.0703 1.0763 1.1003 1.1040 1.0448 1.0446 1.0977 1.1043 0.0021 0.0077 0.0184 0.0382 0.0388 0.2049 0.2180 0.2721 0.1847 0.3469 0.3188 0.2891 0.6080 0.3930 0.9251 0.7694 0.9912 1.1294 2.0892 1.4200 1.7765 1.0909 1.1644 1.3342 1.1460 1.1083 1.7257 2.5387 1.6855 1.3581 1.3777 1.4318 2.1267 1.8039 5.1279 5.1426 5.5081 5.6556 5.7198 5.9328 6.1227 7.3585 7.6091 8.3154 8.7832 8.8921 8.5931 1.0688 6.1699 45.0128 6.1213 22.2896 16.4925 90.9525 115.2148 250.4316 42.8188 52.4406 15.2665 0.1661 3.9214 3.4776 2.4819 5.2228 0.7016 16.3301 4.0752 5.5966 31.9424 11.3969 3.6222 60.0405 106.0791 14.6668 12.8010 8.2300 6.4111 63.3761 97.6739 227.6655 126.4878 19.5132 12.4978 52.1140 10.7645 55.6752 1.0346 26.5726 0.3661 20.9497 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.09 0.00 0.13 -0.02 -0.09 -0.14 0.11 -0.01 -0.23 -0.01 -0.02 0.02 0.00 0.07 0.18 0.00 0.04 0.05 0.00 0.01 0.04 -0.06 -0.18 0.03 0.01 0.02 -0.12 0.02 0.00 0.38 0.01 0.30 0.20 -0.04 -0.01 0.22 0.07 0.23 0.04 -0.02 -0.09 -0.14 0.03 -0.06 -0.30 0.19 0.00 -0.31 0.12 -0.04 -0.37 0.08 -0.01 0.09 -0.02 0.03 0.01 -0.04 0.07 0.00 -0.01 -0.13 -0.14 -0.01 -0.08 -0.08 -0.01 0.10 0.11 0.01 -0.01 0.01 0.09 -0.37 -0.13 -0.11 -0.07 -0.37 -0.08 -0.08 -0.07 0.04 -0.08 -0.09 0.10 0.03 0.39 -0.10 0.39 0.10 0.00 0.17 0.22 -0.13 0.09 -0.27 -0.10 0.07 -0.07 -0.02 0.12 0.06 0.08 0.02 -0.04 -0.08 0.18 0.06 0.02 0.05 -0.04 -0.03 -0.16 -0.04 -0.02 -0.03 0.16 0.01 -0.11 -0.11 0.02 0.01 0.03 -0.15 -0.27 -0.04 0.03 -0.13 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