Gaussian 09 GINC-KIMIK2070 CBGUSER 000066025 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8957.inp" -scrdir="/scratch/" chk=000066025.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 000066025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 20 11 4 5 12 6 7 11 13 14 8 15 9 16 10 17 10 18 19 1.3569 0.9809 1.2241 1.4104 1.4301 1.0143 1.3949 1.3948 1.5019 1.0952 1.0956 1.3949 1.0858 1.3949 1.087 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 6 3 3 3 11 11 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 12 6 7 7 11 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 2 5 5 111.907 122.8962 117.1812 119.9217 119.9888 120.014 119.9972 109.2401 110.9406 110.7843 107.7312 107.551 110.4752 120.0006 122.3626 117.6368 120.0022 120.7241 119.2736 119.999 120.0285 119.9725 119.9967 120.01 119.9933 120.0042 119.9974 119.9983 123.3239 112.6819 123.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 5 5 12 12 4 4 4 12 12 12 3 3 7 7 3 3 6 6 3 3 13 13 14 14 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 5 6 7 6 7 11 13 14 11 13 14 8 15 8 15 9 16 9 16 1 2 1 2 1 2 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 -0.2856 -179.5386 0.002 179.9601 179.6606 -0.3813 -178.8745 62.5092 -60.5739 1.4759 -117.1404 119.7765 179.9629 -0.0926 0.0048 179.9492 -179.9534 0.0248 0.0047 179.9829 177.1725 -2.0747 -62.229 118.5238 56.869 -122.3782 -0.0096 179.9805 -179.9566 0.0334 -0.0094 179.9947 -179.9879 0.0162 0.0049 -179.997 -179.9852 0.013 0.0046 -179.9935 -179.9995 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3333 LenP2D= 11866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.10D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.01273 0.01402 0.01554 0.01966 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02254 0.04216 0.05646 0.06332 0.09722 0.13312 0.13751 0.15929 0.16000 0.16000 0.16000 0.16001 0.16125 0.21707 0.21975 0.22000 0.22807 0.23757 0.24669 0.25056 0.25819 0.32192 0.33944 0.34213 0.35147 0.35213 0.35264 0.35266 0.35356 0.40368 0.41335 0.42184 0.43713 0.45234 0.45864 0.46433 0.46497 0.47965 0.51084 0.52919 0.91287 RFO step: Lambda=-1.29798132D-06. 1 2 3 0.00149463 0.00000219 0.00000000 0.00000138 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.63052 1.88106 2.36324 2.63910 2.73616 1.93100 2.69560 2.69798 2.87146 2.10321 2.10174 2.66797 2.06959 2.65897 2.07381 2.66951 2.07205 2.67785 2.07181 2.06869 1.91872 2.15618 2.09672 2.03022 2.12657 2.08692 2.06969 1.91098 1.96883 1.96791 1.88023 1.88324 1.84840 2.09747 2.10283 2.08288 2.10291 2.08443 2.09584 2.11352 2.07754 2.09213 2.10957 2.08011 2.09351 2.07320 2.10553 2.10445 2.15118 1.93716 2.19484 -0.00211 3.13710 0.00134 -3.14064 3.13100 -0.01099 -3.13646 1.05319 -1.03972 0.01665 -2.07688 2.11339 3.14047 -0.00158 -0.00073 3.14040 -3.14086 0.00034 0.00035 3.14155 3.12905 -0.01500 -1.00715 2.13198 0.98131 -2.16275 0.00058 -3.14142 -3.14055 0.00062 0.00019 3.14158 -3.14100 0.00039 -0.00004 3.14141 -3.14121 0.00024 -0.00035 3.14138 3.14144 -0.00001 0.00039 -0.00011 -0.00035 0.00007 0.00004 0.00003 0.00006 0.00004 -0.00050 -0.00005 0.00007 0.00015 0.00001 0.00010 0.00001 0.00009 -0.00002 0.00010 -0.00001 0.00002 -0.00024 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00009 0.00001 0.00000 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00021 0.00021 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00008 0.00002 0.00003 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00014 -0.00032 0.00011 -0.00027 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00104 -0.00016 -0.00044 0.00001 0.00009 0.00007 0.00012 0.00010 -0.00175 -0.00014 0.00021 0.00022 -0.00001 0.00009 0.00000 0.00008 -0.00005 0.00020 -0.00006 0.00000 -0.00176 0.00012 -0.00029 0.00019 0.00007 0.00004 -0.00011 -0.00016 0.00002 -0.00001 0.00046 -0.00025 -0.00004 0.00014 0.00015 -0.00029 0.00006 -0.00028 0.00022 -0.00012 0.00001 0.00011 -0.00001 0.00013 -0.00012 0.00003 0.00009 -0.00012 0.00004 -0.00018 0.00014 0.00068 0.00160 0.00027 0.00023 0.00134 0.00130 -0.00173 -0.00221 -0.00216 -0.00275 -0.00324 -0.00319 0.00011 0.00019 0.00015 0.00023 -0.00006 0.00000 -0.00010 -0.00004 0.00269 0.00365 0.00291 0.00386 0.00296 0.00391 -0.00010 -0.00002 -0.00018 -0.00010 0.00000 0.00003 -0.00006 -0.00003 0.00000 0.00004 -0.00008 -0.00004 0.00005 0.00002 0.00002 -0.00001 0.00098 -0.00018 -0.00043 0.00005 0.00009 0.00006 0.00012 0.00009 -0.00172 -0.00014 0.00020 0.00024 -0.00001 0.00012 0.00000 0.00010 -0.00005 0.00020 -0.00006 0.00001 -0.00171 0.00010 -0.00034 0.00025 0.00006 0.00003 -0.00009 -0.00018 0.00000 -0.00001 0.00044 -0.00025 0.00001 0.00013 0.00018 -0.00031 0.00005 -0.00025 0.00020 -0.00013 0.00002 0.00011 -0.00001 0.00013 -0.00012 0.00004 0.00008 -0.00013 0.00009 -0.00021 0.00012 0.00047 0.00181 0.00027 0.00023 0.00133 0.00129 -0.00170 -0.00214 -0.00215 -0.00272 -0.00316 -0.00317 0.00011 0.00019 0.00015 0.00023 -0.00006 0.00000 -0.00010 -0.00004 0.00241 0.00379 0.00259 0.00397 0.00270 0.00407 -0.00010 -0.00002 -0.00018 -0.00010 0.00000 0.00003 -0.00006 -0.00004 0.00000 0.00004 -0.00008 -0.00004 0.00005 0.00002 0.00002 -0.00001 2.63150 1.88088 2.36281 2.63915 2.73625 1.93107 2.69572 2.69807 2.86974 2.10307 2.10195 2.66822 2.06958 2.65909 2.07381 2.66961 2.07199 2.67805 2.07176 2.06870 1.91701 2.15628 2.09639 2.03047 2.12663 2.08696 2.06960 1.91080 1.96883 1.96790 1.88068 1.88299 1.84841 2.09760 2.10301 2.08257 2.10297 2.08418 2.09604 2.11339 2.07756 2.09224 2.10956 2.08024 2.09338 2.07325 2.10562 2.10432 2.15127 1.93696 2.19496 -0.00163 3.13890 0.00161 -3.14041 3.13233 -0.00970 -3.13816 1.05105 -1.04187 0.01393 -2.08004 2.11022 3.14058 -0.00139 -0.00058 3.14063 -3.14092 0.00034 0.00025 3.14151 3.13147 -0.01121 -1.00456 2.13594 0.98400 -2.15868 0.00048 -3.14145 -3.14073 0.00052 0.00019 -3.14157 -3.14107 0.00035 -0.00003 3.14145 -3.14129 0.00020 -0.00030 3.14140 3.14146 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000088 0.006873 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620454e-06 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 20 11 4 5 12 6 7 11 13 14 8 15 9 16 10 17 10 18 19 1.392 0.9954 1.2506 1.3966 1.4479 1.0218 1.4264 1.4277 1.5195 1.113 1.1122 1.4118 1.0952 1.4071 1.0974 1.4126 1.0965 1.4171 1.0964 1.0947 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 4 4 5 3 3 6 3 3 3 11 11 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 12 6 7 7 11 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 2 5 5 109.9346 123.5403 120.1335 116.323 121.8435 119.572 118.5845 109.4911 112.8054 112.7527 107.7294 107.902 105.9053 120.1762 120.4834 119.3404 120.488 119.4292 120.0827 121.0958 119.0341 119.8701 120.8697 119.1813 119.949 118.7858 120.6382 120.576 123.2535 110.9913 125.755 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 20 20 5 5 12 12 4 4 4 12 12 12 3 3 7 7 3 3 6 6 3 3 13 13 14 14 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 5 6 7 6 7 11 13 14 11 13 14 8 15 8 15 9 16 9 16 1 2 1 2 1 2 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 -0.1207 179.7424 0.077 -179.9457 179.3929 -0.6297 -179.7061 60.3434 -59.5717 0.9539 -118.9966 121.0884 179.9355 -0.0908 -0.042 179.9317 -179.9579 0.0195 0.0202 179.9976 179.2816 -0.8594 -57.7057 122.1532 56.2246 -123.9164 0.0335 -179.9904 -179.9405 0.0356 0.0109 -180.0006 -179.9663 0.0222 -0.0021 179.9897 -179.978 0.0138 -0.0201 179.988 179.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.272566 0.000000 3.605466 2.678872 0.000000 4.853828 4.083386 1.410379 0.000000 2.380903 2.410308 1.430097 2.495048 0.000000 5.198550 5.002578 2.429321 1.394903 2.884316 0.000000 6.032895 4.855376 2.429551 1.394812 3.758084 2.415930 0.000000 6.582315 6.346515 3.705104 2.416047 4.279212 1.394899 2.789713 0.000000 7.259320 6.231141 3.705252 2.415989 4.910759 2.789702 1.394900 2.415932 0.000000 7.494120 6.868612 4.200096 2.789718 5.119459 2.415894 2.415971 1.394749 1.394870 0.000000 1.356922 1.224068 2.390912 3.743347 1.501905 4.358655 4.805264 5.749898 6.095408 6.491397 0.000000 3.835585 2.279304 1.014325 2.079669 2.126307 3.326227 2.589519 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-0.02061 0.22495 0.01339 0.01678 0.22262 0.00112 -0.37593 -0.79895 -0.15107 -0.07826 -0.12965 -0.03543 0.00805 0.13639 -0.03866 -0.01969 0.11707 -0.06419 0.08508 0.01103 -0.03194 0.01358 -0.37402 -0.01650 0.07010 0.03421 0.09359 0.05182 0.13773 0.03777 -0.08417 0.50132 1.12556 0.03819 -0.47832 0.03003 -1.55447 0.85404 0.33641 -0.08945 0.39179 0.04153 -0.01579 0.14705 0.16106 -0.03692 0.31499 -0.25055 0.05500 -0.80980 -0.06230 0.22070 0.01462 -0.18820 -0.09998 0.40875 -0.00865 0.02152 0.01908 0.01041 -0.08678 0.00395 -0.01323 -0.00709 0.00841 -0.00453 0.00303 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S 1.13228 0.85945 0.95174 0.86628 1.00785 1.20329 1.26833 0.18880 0.40798 0.50438 1.13248 0.85921 0.97454 0.84260 1.30442 1.07597 1.01867 0.44085 0.20746 0.37328 1.15899 0.83131 0.80626 0.72539 0.93843 0.96603 1.24517 0.12316 0.15034 0.50126 1.17439 0.81409 0.77217 0.24806 0.83780 0.95786 0.79280 -0.08242 -0.19345 0.18692 1.17417 0.81425 0.73615 0.62907 0.83349 0.89297 0.97606 0.06929 0.10799 0.20751 1.17426 0.81414 0.74669 0.50599 0.93473 0.91675 0.81472 0.05167 0.12652 0.28199 1.17427 0.81414 0.74609 0.51773 0.92311 0.92404 0.81191 0.10542 0.15426 0.26267 1.17439 0.81408 0.75507 0.52079 0.92536 0.94348 0.75192 -0.00027 0.11906 0.24236 1.17440 0.81413 0.75784 0.49820 0.92810 0.93828 0.75374 0.02687 0.07131 0.24345 1.17434 0.81419 0.75105 0.50535 0.93799 0.91241 0.78945 0.15593 -0.03056 0.25695 1.17457 0.81393 0.80929 0.19212 0.89411 0.84984 0.72330 0.12362 0.09369 0.16835 0.49106 0.18207 0.51190 0.23256 0.51158 0.23337 0.52273 0.23622 0.51956 0.25350 0.52138 0.25291 0.52090 0.25170 0.52069 0.25073 0.47594 0.13229 1.9180 1.0608 -0.0216 2.1919 -52.3598 -62.7352 -67.8684 4.5168 -0.1969 0.1729 8.6280 -1.7474 -6.8806 4.5168 -0.1969 0.1729 64.8200 -5.2251 0.1433 -24.0983 13.0846 -2.0077 13.8791 -0.2772 0.0259 0.1066 -1958.4829 -404.4730 -76.6258 62.0260 -9.0194 -8.1366 0.2534 0.0624 -0.2644 -543.3063 -470.5133 -91.2578 0.8850 0.2802 -0.9999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.326103 0.000000 3.654591 2.755740 0.000000 4.887750 4.145862 1.396551 0.000000 2.400425 2.468515 1.447913 2.506252 0.000000 5.278238 5.121430 2.467222 1.426448 2.949156 0.000000 6.094144 4.924096 2.440638 1.427708 3.796333 2.453956 0.000000 6.682498 6.471949 3.747904 2.460211 4.360535 1.411831 2.819408 0.000000 7.336392 6.315086 3.728885 2.461023 4.966421 2.824370 1.407068 2.435465 0.000000 7.605627 6.996095 4.254881 2.858535 5.210732 2.459460 2.456414 1.412645 1.417056 0.000000 1.392012 1.250572 2.423540 3.765043 1.519511 4.438964 4.844335 5.843907 6.152381 6.589938 0.000000 3.839652 2.293065 1.021844 2.104122 2.110157 3.387913 2.638552 4.562110 4.038997 4.838143 2.462882 0.000000 2.626133 3.162709 2.141118 2.872829 1.112971 2.973716 4.208450 4.323558 5.241631 5.305413 2.139537 2.871004 0.000000 2.617175 3.172980 2.139873 2.866780 1.112195 2.961985 4.204676 4.311565 5.235503 5.295863 2.141230 2.880155 1.775989 0.000000 4.718169 5.043525 2.729641 2.195260 2.628011 1.095180 3.454242 2.169784 3.919408 3.443311 4.138763 3.746206 2.449071 2.434968 0.000000 6.208925 4.659329 2.668720 2.186854 4.116268 3.449107 1.097411 3.916816 2.175348 3.449081 4.861989 2.425880 4.653324 4.652763 4.365320 0.000000 7.194697 7.277151 4.630642 3.447471 5.003045 2.167524 3.915862 1.096480 3.432725 2.177311 6.520227 5.518113 4.826811 4.813256 2.480625 5.013272 0.000000 8.253439 7.027280 4.603341 3.448576 5.925615 3.920696 2.164750 3.432429 1.096355 2.182027 7.008396 4.735575 6.242184 6.237275 5.015759 2.491711 4.344325 0.000000 8.670509 8.089158 5.349563 3.953240 6.282713 3.451734 3.448353 2.184059 2.187376 1.094704 7.678381 5.916375 6.332049 6.322005 4.345124 4.352815 2.516625 2.521254 0.000000 0.995412 2.419643 4.384966 5.696161 3.274488 6.204114 6.812116 7.614340 8.110575 8.477253 1.968094 4.378410 3.541847 3.538267 5.693667 6.800207 8.164014 8.976360 9.554455 0.000000 3.4962623 0.4775767 0.4212983 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= 125 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3324 LenP2D= 11795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.86D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.558172827952 -514.548519011610 0.009653816342 -514.718809395928 -0.170290384318 -514.612200254296 0.106609141633 -514.778746854356 -0.166546600060 -514.796888861081 -0.018142006725 -514.797649287761 -0.000760426680 -514.797737732499 -0.000088444738 -514.797741715926 -0.000003983427 -514.797703009115 0.000038706810 -514.797702918811 0.000000090304 -514.797703156512 -0.000000237701 -514.797703158724 -0.000000002212 -514.797703170341 -0.000000011617 -514.797703171058 -0.000000000717 -514.797703171066 -0.000000000008 -514.797703171082 -0.000000000015 -514.797703171 17 5.129710071384e+02 -2.327901577714e+03 7.372965939043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54608752e-01 4.17351802e-01 -8.48547971e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006273535 0.027207545 -0.000237672 0.010173102 -0.043001103 0.000714829 -0.024938629 -0.009726319 -0.000149778 0.039655030 -0.000841435 0.000314542 0.000406180 -0.005843716 -0.000816135 -0.004027886 0.021487219 0.000222103 -0.008658890 -0.017340691 -0.000206575 -0.002327434 0.005293794 -0.000006458 -0.000634479 -0.007925868 -0.000052144 -0.018326546 0.005408196 -0.000099470 -0.014131643 0.012445580 -0.000840701 0.008078697 -0.003336584 0.000113076 0.000175628 0.011796239 0.004783267 0.000131047 0.011572100 -0.003745271 0.006237872 0.002545533 0.000103465 0.004039295 -0.005817600 -0.000015103 -0.001754230 0.006293808 0.000039292 -0.003683801 -0.005439684 -0.000071700 -0.006468768 0.001065334 -0.000033987 0.009781919 -0.005842347 -0.000015579 0.043001103 0.011157255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.804724956677 -514.805569227030 -0.000844270353 -514.805510956383 0.000058270647 -514.805579351606 -0.000068395222 -514.805581028269 -0.000001676663 -514.805588367285 -0.000007339016 -514.805588381151 -0.000000013866 -514.805588471735 -0.000000090584 -514.805588503321 -0.000000031587 -514.805588507066 -0.000000003745 -514.805588507402 -0.000000000335 -514.805588507409 -0.000000000008 -514.805588507420 -0.000000000010 -514.805588507 13 5.123162505785e+02 -2.311435160045e+03 7.294430141923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.834004 -18.791873 -14.014279 -10.062722 -9.965023 -9.945575 -9.898252 -9.898132 -9.894857 -9.894660 -9.888275 -1.041961 -0.962837 -0.862804 -0.760581 -0.704359 -0.667015 -0.645062 -0.581252 -0.550924 -0.527546 -0.491573 -0.456764 -0.450655 -0.446354 -0.422547 -0.417368 -0.380093 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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 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 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S 1.13236 0.85938 0.95501 0.88520 0.99903 1.18132 1.26775 0.20379 0.40828 0.51086 1.13255 0.85915 0.97800 0.85571 1.29572 1.05887 1.01829 0.44339 0.21729 0.37957 1.15901 0.83131 0.80703 0.73037 0.94005 0.96243 1.24017 0.11548 0.16116 0.49512 1.17443 0.81415 0.76997 0.28673 0.83329 0.94685 0.78450 -0.07762 -0.19491 0.19169 1.17422 0.81428 0.73252 0.64748 0.81881 0.88718 0.96771 0.06276 0.11034 0.20659 1.17431 0.81419 0.74545 0.52475 0.92323 0.90065 0.81333 0.05436 0.12404 0.29010 1.17433 0.81417 0.74563 0.53485 0.91237 0.91047 0.80801 0.10478 0.14731 0.27053 1.17443 0.81412 0.75511 0.53096 0.91428 0.93604 0.74842 -0.00677 0.10954 0.24658 1.17443 0.81416 0.75759 0.51115 0.91984 0.92953 0.74919 0.02358 0.06645 0.24731 1.17437 0.81423 0.74997 0.52351 0.92991 0.90013 0.78657 0.15087 -0.01877 0.26297 1.17467 0.81393 0.80992 0.23237 0.88017 0.83547 0.70721 0.12281 0.08132 0.17551 0.48724 0.18352 0.50431 0.23986 0.50451 0.23900 0.51873 0.25086 0.51529 0.26596 0.51682 0.26521 0.51656 0.26355 0.51611 0.25901 0.47072 0.13823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.402966 -0.238527 -0.442123 0.470926 -0.421882 -0.364418 -0.422443 -0.222695 -0.193243 -0.273763 0.166607 0.329243 0.255831 0.256486 0.230411 0.218754 0.217974 0.219887 0.224883 0.391058 0.00000 7.95691065e-01 4.11783561e-01 7.58636198e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0224 1.0466 0.0193 2.2773 -52.9157 -62.9408 -68.5321 4.4161 0.0146 0.0622 8.5471 -1.4779 -7.0692 4.4161 0.0146 0.0622 62.6628 -3.5165 0.3119 -24.3582 13.0879 -0.1856 14.3211 -0.1359 0.1125 -0.1568 -2027.8475 -417.2524 -77.8361 63.9451 -0.6717 0.2007 -0.6479 0.8277 -1.1250 -561.7327 -487.7706 -93.8950 0.0399 0.3994 0.9786 0 -514.8055885 7.079E-9 1.595E-4 6.3545919,-1.0987813,-5.2558106,3.2832495,0.0108424,0.0462192 C01 [X(C8H9N1O2)] 0.7956911 0.4117836 0.0075864 @ 0.000331735 0.000450646 0.000025666 -0.000094836 0.000336941 -0.000065312 0.000158605 -0.000005527 0.000076567 -0.000030887 -0.000051848 0.000026750 0.000466638 -0.000060860 0.000097628 0.000157844 -0.000048388 -0.000006695 0.000052307 -0.000027831 0.000003374 -0.000107194 0.000169078 0.000006697 -0.000068869 -0.000117420 -0.000000835 -0.000043654 0.000035728 -0.000000476 -0.000558264 -0.000580717 0.000113856 -0.000069386 -0.000052173 -0.000084102 -0.000030943 -0.000003778 -0.000063814 0.000026478 -0.000010985 -0.000095013 -0.000031012 0.000036105 -0.000007782 0.000019862 0.000000061 0.000000903 0.000008217 -0.000013278 0.000000195 -0.000008222 0.000025594 0.000000002 -0.000021548 -0.000011313 0.000000256 -0.000156871 -0.000070035 -0.000027862 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000066025 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22554.inp" -scrdir="/scratch/" chk=000066025-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 000066025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000582 0.000160 0.028982 0.007959 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.954866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.8703173849 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.326104 0.000000 3.654591 2.755740 0.000000 4.887750 4.145862 1.396550 0.000000 2.400425 2.468516 1.447913 2.506251 0.000000 5.278238 5.121430 2.467222 1.426448 2.949156 0.000000 6.094144 4.924096 2.440639 1.427709 3.796333 2.453956 0.000000 6.682497 6.471949 3.747904 2.460211 4.360534 1.411831 2.819409 0.000000 7.336391 6.315086 3.728884 2.461024 4.966421 2.824370 1.407067 2.435465 0.000000 7.605627 6.996094 4.254881 2.858535 5.210732 2.459460 2.456414 1.412645 1.417055 0.000000 1.392011 1.250573 2.423541 3.765043 1.519512 4.438963 4.844335 5.843907 6.152381 6.589938 0.000000 3.839652 2.293065 1.021844 2.104122 2.110157 3.387913 2.638552 4.562110 4.038996 4.838143 2.462883 0.000000 2.626133 3.162709 2.141118 2.872829 1.112971 2.973716 4.208450 4.323558 5.241630 5.305413 2.139537 2.871004 0.000000 2.617175 3.172980 2.139873 2.866779 1.112195 2.961985 4.204676 4.311565 5.235502 5.295862 2.141229 2.880155 1.775989 0.000000 4.718169 5.043525 2.729641 2.195259 2.628010 1.095181 3.454242 2.169785 3.919408 3.443311 4.138762 3.746206 2.449071 2.434968 0.000000 6.208925 4.659329 2.668720 2.186855 4.116268 3.449107 1.097410 3.916815 2.175348 3.449081 4.861989 2.425880 4.653324 4.652763 4.365320 0.000000 7.194697 7.277151 4.630643 3.447471 5.003045 2.167524 3.915862 1.096480 3.432725 2.177312 6.520227 5.518113 4.826811 4.813257 2.480626 5.013272 0.000000 8.253439 7.027280 4.603341 3.448576 5.925615 3.920696 2.164750 3.432429 1.096355 2.182026 7.008396 4.735575 6.242184 6.237275 5.015759 2.491711 4.344325 0.000000 8.670509 8.089159 5.349564 3.953240 6.282713 3.451734 3.448354 2.184059 2.187376 1.094705 7.678381 5.916375 6.332049 6.322005 4.345124 4.352815 2.516625 2.521254 0.000000 0.995412 2.419643 4.384966 5.696160 3.274488 6.204113 6.812115 7.614339 8.110574 8.477253 1.968093 4.378409 3.541847 3.538267 5.693666 6.800206 8.164014 8.976360 9.554455 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,7,5,4,11,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,11.1/rA:20OO1NC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s8s9;s1s2s5;s3;s5;s5;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.4962623 0.4775768 0.4212983 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= 3570 NPrTT= 18403 LenC2= 3324 LenP2D= 11795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.86D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.572398742952 -514.535903446082 0.036495296870 -514.718014779125 -0.182111333043 -514.584333333059 0.133681446066 -514.786152250762 -0.201818917703 -514.804210607727 -0.018058356966 -514.805465870166 -0.001255262439 -514.805574698494 -0.000108828328 -514.805580332808 -0.000005634314 -514.805588629373 -0.000008296565 -514.805588507517 0.000000121857 -514.805588791543 -0.000000284027 -514.805588796049 -0.000000004506 -514.805588806016 -0.000000009968 -514.805588807460 -0.000000001444 -514.805588807484 -0.000000000024 -514.805588807496 -0.000000000012 -514.805588807 17 5.123162435851e+02 -2.311435164732e+03 7.294430149550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 2.72D+02 1.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 7.24D+01 3.04D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 4.37D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 1.50D-04 1.52D-03. 43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 2.77D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 1.50D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 5.19D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.27D-15 Solved reduced A of dimension 292 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.585 0.334 102.771 -0.064 -0.041 45.074 249.585 -3.152 225.364 -0.154 -0.023 66.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540.600S 2017-05-31T02:09:19.000+02:00 -18.83400 -18.79187 -14.01428 -10.06272 -9.96502 -9.94557 -9.89825 -9.89813 -9.89486 -9.89466 -9.88828 -1.04196 -0.96284 -0.86280 -0.76058 -0.70436 -0.66701 -0.64506 -0.58125 -0.55092 -0.52755 -0.49157 -0.45676 -0.45066 -0.44635 -0.42255 -0.41737 -0.38009 -0.37973 -0.37529 -0.36626 -0.35304 -0.32508 -0.30919 -0.29944 -0.29312 -0.26030 -0.25846 -0.21711 -0.16716 -0.07133 -0.02844 -0.01203 0.01835 0.07041 0.08562 0.09675 0.11254 0.13075 0.13740 0.14217 0.14661 0.15159 0.16815 0.18020 0.19700 0.21484 0.22500 0.24070 0.25770 0.25815 0.27800 0.28173 0.29726 0.30906 0.30996 0.34053 0.34068 0.35558 0.36514 0.36862 0.38382 0.39615 0.40503 0.40588 0.42914 0.43744 0.43778 0.44939 0.46404 0.48399 0.48489 0.52250 0.55960 0.57780 0.58225 0.61154 0.61630 0.63965 0.64696 0.65255 0.66070 0.71180 0.74957 0.78346 0.79484 0.85913 0.86749 0.88216 0.91125 0.92944 0.93538 0.97267 0.99621 1.01663 1.03688 1.06091 1.11531 1.14334 1.18501 1.23783 1.29548 1.31104 1.48735 1.50083 1.56374 1.65994 22.28719 22.37402 22.55314 22.56416 22.57724 22.64289 22.68398 22.77898 31.53856 41.43431 41.49369 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 O O N C C C C C C C C H H H H H H H H H -0.402965 -0.238527 -0.442126 0.470932 -0.421884 -0.364419 -0.422445 -0.222696 -0.193243 -0.273762 0.166606 0.329244 0.255832 0.256487 0.230411 0.218754 0.217974 0.219887 0.224883 0.391059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.011906 -0.238527 -0.112883 0.470932 0.090434 -0.134009 -0.203691 -0.004722 0.026644 -0.048879 0.166606 0.00000 -7.96498443e-01 -4.10261853e-01 5.98911636e-03 1.46584944e+02 3.34410539e-01 1.02771017e+02 -6.35534003e-02 -4.09747332e-02 4.50743366e+01 -10.0441 -3.0607 0.0006 0.0007 0.0009 7.8630 45.6401 60.4001 102.1723 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 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 45.6170 60.3914 102.1443 138.2191 225.3633 228.3666 321.9135 409.6943 469.4030 501.6961 505.8966 520.0594 541.3590 612.2318 619.4971 637.1317 692.6195 756.6426 815.2578 823.7311 871.5475 886.3087 955.7896 975.1682 977.5487 1006.7170 1023.3616 1062.0470 1083.7503 1162.0305 1170.7775 1190.1143 1200.2504 1264.6429 1290.2326 1331.9365 1366.2537 1393.2414 1436.0431 1468.5002 1485.8326 1517.5318 1588.7292 1628.1827 1667.0627 2927.1745 2957.1788 3114.5264 3123.5350 3138.0041 3148.4284 3166.5748 3521.2103 3543.2166 5.0996 7.6633 5.3517 2.4879 4.2660 7.4221 6.1692 2.8883 1.1627 4.1175 2.5336 1.6724 6.2356 6.0007 5.8126 1.4347 1.8288 1.8089 1.2624 5.4268 1.5303 3.4799 1.3626 1.2970 5.8572 1.9149 2.2402 2.5320 1.6085 2.7505 1.1062 1.1271 1.0815 1.4980 1.7587 1.4910 2.2966 4.1538 2.2654 1.1967 1.6597 2.7339 5.3362 6.2901 7.9848 1.0587 1.0989 1.0863 1.0859 1.0928 1.0942 1.1010 1.0642 1.0770 0.0063 0.0165 0.0329 0.0280 0.1277 0.2281 0.3767 0.2856 0.1509 0.6106 0.3820 0.2665 1.0767 1.3252 1.3143 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