Gaussian 09 GINC-KIMIK2034 CBGUSER 000074697 EM64L-G09RevD.01 6-Jun-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 162.1454 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18012.inp" -scrdir="/scratch/" chk=000074697.chk nprocshared=4 mem=7GB #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 000074697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 19 20 7 8 7 9 11 12 10 13 10 14 15 16 17 18 1.4562 1.4564 1.7087 1.7458 1.0272 1.0274 1.3948 1.3948 1.3949 1.395 1.4914 1.0871 1.3949 1.0864 1.3948 1.0867 1.0861 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 19 1 1 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 19 20 20 7 8 8 9 11 11 6 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 119.7686 108.8149 108.3985 108.7064 108.5309 100.993 117.6496 117.6472 113.8674 120.0111 119.9864 120.0024 119.9973 119.9969 120.0058 119.9979 120.5848 119.4153 120.0037 121.2598 118.7352 120.002 120.7152 119.2827 119.9968 120.0088 119.9943 111.0033 111.3046 110.0686 106.9908 108.7832 108.5888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 13 13 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 19 20 19 20 19 20 7 8 7 8 7 8 6 12 6 12 10 13 10 13 5 12 5 12 10 14 10 14 16 17 18 16 17 18 9 15 9 15 8 15 8 15 -5.0395 137.155 -137.041 5.1534 108.9056 -108.9 -155.7632 24.2575 -24.2072 155.8135 89.9783 -90.001 -179.9748 -0.4967 0.0045 179.4827 179.9796 0.4023 0.0003 -179.577 -0.0047 -179.4889 -179.9991 0.5167 0.0 179.86 179.9944 -0.1456 34.5882 153.6464 -85.9065 -145.4062 -26.348 94.0991 -0.0049 -179.8772 179.583 -0.2893 0.0048 179.8771 -179.8572 0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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= 3916 NPrTT= 19563 LenC2= 3699 LenP2D= 12670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.05D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01086 0.01152 0.01494 0.01631 0.01787 0.02155 0.02157 0.02157 0.02158 0.02159 0.02182 0.02326 0.07123 0.07304 0.10452 0.10659 0.11501 0.14060 0.15902 0.15982 0.15994 0.15999 0.16000 0.16001 0.16028 0.16497 0.16946 0.18792 0.21971 0.22542 0.24030 0.24991 0.25019 0.25607 0.28166 0.34112 0.34211 0.34276 0.34711 0.35161 0.35211 0.35255 0.35871 0.42047 0.42595 0.43189 0.43735 0.46215 0.46487 0.46602 0.50437 0.57697 0.93177 RFO step: Lambda=-4.97108791D-06. 1 2 3 0.00167008 0.00000262 0.00000000 0.00010003 0.00010001 0.00010001 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 A32 A33 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 3.08167 3.08238 3.47670 3.55910 1.95419 1.95423 2.64888 2.65073 2.68256 2.68330 2.86881 2.07080 2.67087 2.06798 2.67207 2.07209 2.06927 2.08612 2.08566 2.09214 2.15467 1.85414 1.88344 1.85199 1.88419 1.80527 1.88524 1.88432 1.97145 2.05505 2.05595 2.17172 2.06373 2.10258 2.11680 2.06855 2.09728 2.11701 2.03795 2.11053 2.13430 2.12296 2.07705 2.08311 2.10139 2.08708 2.09468 1.94610 1.94537 1.93551 1.88712 1.87197 1.87451 0.08014 2.21733 -2.24078 -0.10360 2.06127 -2.08473 -2.72814 0.38187 -0.36248 2.74752 1.59522 -1.57796 3.12107 0.00729 0.01335 -3.10042 -3.11987 -0.00814 -0.01217 3.09956 -0.00437 3.10907 3.12435 -0.04538 -0.00482 -3.13370 -3.13344 0.02087 0.59806 2.70886 -1.48677 -2.55679 -0.44599 1.64156 0.00228 3.13440 -3.10901 0.02311 0.00592 -3.12615 3.13476 0.00268 -0.00073 -0.00073 0.00078 0.00072 -0.00027 -0.00027 -0.00027 -0.00016 -0.00006 -0.00013 -0.00029 -0.00008 -0.00004 -0.00009 -0.00024 -0.00007 -0.00005 -0.00009 -0.00010 -0.00005 0.00002 0.00006 -0.00007 0.00002 -0.00003 -0.00001 -0.00025 -0.00025 0.00033 -0.00009 -0.00008 0.00017 0.00007 -0.00001 -0.00006 -0.00015 0.00005 0.00011 -0.00008 0.00001 0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00001 -0.00009 0.00001 0.00006 0.00004 -0.00002 0.00009 -0.00010 0.00001 -0.00008 0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00165 -0.00164 0.00211 0.00046 -0.00131 -0.00132 0.00001 0.00017 -0.00004 0.00014 -0.00016 0.00010 -0.00012 0.00004 -0.00015 0.00002 0.00003 -0.00006 -0.00006 0.00015 -0.00023 0.00036 0.00014 0.00028 0.00017 -0.00088 -0.00028 -0.00023 0.00424 -0.00003 0.00008 -0.00006 -0.00017 0.00003 0.00014 0.00014 -0.00041 0.00026 -0.00008 -0.00052 0.00060 0.00006 -0.00027 0.00020 0.00012 -0.00013 0.00002 -0.00005 0.00014 -0.00019 0.00053 -0.00024 -0.00020 -0.00359 0.00286 -0.00374 0.00271 -0.00367 0.00278 -0.00017 -0.00035 -0.00021 -0.00038 -0.00023 -0.00041 0.00025 0.00068 0.00043 0.00086 -0.00008 -0.00054 -0.00026 -0.00073 -0.00027 -0.00072 -0.00050 -0.00094 -0.00002 0.00014 0.00020 0.00036 0.00002 0.00077 0.00049 -0.00021 0.00054 0.00026 -0.00005 -0.00010 0.00044 0.00039 0.00019 0.00024 0.00003 0.00008 -0.00012 -0.00013 0.00275 0.00196 0.00071 0.00070 -0.00038 -0.00034 -0.00003 -0.00025 -0.00044 -0.00021 0.00005 -0.00019 -0.00024 -0.00013 -0.00010 -0.00012 -0.00016 -0.00017 0.00003 -0.00006 -0.00014 -0.00026 0.00005 0.00047 -0.00074 -0.00084 -0.00018 -0.00028 -0.00034 0.00065 0.00025 -0.00001 -0.00024 -0.00058 0.00040 0.00023 -0.00027 0.00035 -0.00004 0.00005 0.00017 -0.00021 -0.00011 0.00032 -0.00020 0.00000 0.00004 -0.00024 -0.00032 0.00029 0.00025 -0.00052 -0.00167 -0.00035 -0.00150 -0.00050 -0.00165 -0.00090 0.00014 -0.00093 0.00011 -0.00099 0.00005 0.00135 -0.00024 0.00025 -0.00134 -0.00107 0.00034 0.00003 0.00143 -0.00046 0.00115 -0.00010 0.00151 0.00043 -0.00026 0.00006 -0.00063 0.00064 0.00026 0.00044 0.00102 0.00064 0.00082 -0.00009 0.00077 -0.00152 -0.00066 -0.00014 -0.00101 0.00054 -0.00032 -0.00177 -0.00177 0.00486 0.00242 -0.00061 -0.00062 -0.00038 -0.00017 -0.00006 -0.00011 -0.00060 -0.00011 -0.00006 -0.00015 -0.00039 -0.00012 -0.00007 -0.00018 -0.00022 -0.00002 -0.00019 0.00030 0.00000 0.00002 0.00022 -0.00041 -0.00068 -0.00072 0.00476 -0.00030 -0.00026 0.00059 0.00008 0.00002 -0.00010 -0.00045 -0.00001 0.00049 -0.00035 -0.00018 0.00055 0.00011 -0.00010 -0.00001 0.00001 0.00018 -0.00019 -0.00005 0.00018 -0.00043 0.00022 0.00004 0.00006 -0.00392 0.00099 -0.00390 0.00102 -0.00398 0.00094 -0.00107 -0.00020 -0.00114 -0.00028 -0.00122 -0.00035 0.00159 0.00043 0.00069 -0.00047 -0.00114 -0.00020 -0.00023 0.00071 -0.00074 0.00043 -0.00060 0.00057 0.00040 -0.00012 0.00026 -0.00026 0.00066 0.00103 0.00093 0.00081 0.00118 0.00108 -0.00014 0.00067 -0.00108 -0.00027 0.00005 -0.00077 0.00057 -0.00025 3.07991 3.08060 3.48156 3.56152 1.95358 1.95362 2.64851 2.65056 2.68250 2.68319 2.86821 2.07070 2.67081 2.06783 2.67168 2.07197 2.06920 2.08594 2.08544 2.09212 2.15448 1.85444 1.88345 1.85201 1.88441 1.80486 1.88456 1.88360 1.97621 2.05474 2.05568 2.17231 2.06381 2.10260 2.11670 2.06810 2.09727 2.11750 2.03760 2.11035 2.13486 2.12307 2.07695 2.08310 2.10140 2.08726 2.09449 1.94605 1.94554 1.93508 1.88734 1.87201 1.87456 0.07622 2.21832 -2.24468 -0.10258 2.05729 -2.08379 -2.72920 0.38166 -0.36362 2.74724 1.59401 -1.57831 3.12266 0.00772 0.01404 -3.10090 -3.12101 -0.00834 -0.01241 3.10027 -0.00511 3.10950 3.12376 -0.04482 -0.00442 -3.13382 -3.13318 0.02061 0.59873 2.70989 -1.48584 -2.55598 -0.44482 1.64263 0.00214 3.13507 -3.11009 0.02284 0.00597 -3.12692 3.13533 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000781 0.000179 0.006644 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.706415e-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 1 1 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 19 20 7 8 7 9 11 12 10 13 10 14 15 16 17 18 1.6308 1.6311 1.8398 1.8834 1.0341 1.0341 1.4017 1.4027 1.4196 1.4199 1.5181 1.0958 1.4134 1.0943 1.414 1.0965 1.095 1.1039 1.1037 1.1071 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 19 1 1 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 19 20 20 7 8 8 9 11 11 6 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 123.4536 106.2342 107.9134 106.1114 107.956 103.4342 108.0163 107.9635 112.9555 117.7456 117.797 124.4302 118.243 120.4692 121.2836 118.519 120.1654 121.2959 116.766 120.9243 122.2866 121.6366 119.0063 119.3532 120.4007 119.5808 120.0163 111.5034 111.4613 110.8966 108.124 107.2558 107.4013 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 13 13 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 19 20 19 20 19 20 7 8 7 8 7 8 6 12 6 12 10 13 10 13 5 12 5 12 10 14 10 14 16 17 18 16 17 18 9 15 9 15 8 15 8 4.5917 127.0434 -128.3875 -5.9357 118.1022 -119.4461 -156.3109 21.8793 -20.7688 157.4214 91.3996 -90.4102 178.8239 0.4177 0.765 -177.6412 -178.7555 -0.4663 -0.6975 177.5917 -0.2505 178.1369 179.0123 -2.6003 -0.2762 -179.5477 -179.5328 1.1957 34.2664 155.2064 -85.1858 -146.4935 -25.5535 94.0544 0.1308 179.588 -178.1331 1.3241 0.3395 -179.1153 179.6085 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.1454 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.456237 0.000000 1.456378 2.519453 0.000000 1.708728 2.577868 2.576245 0.000000 1.745810 2.602558 2.604807 2.665576 0.000000 4.023782 4.988320 4.338676 4.648503 2.415924 0.000000 2.725679 3.852249 2.961409 3.455413 1.394829 1.394870 0.000000 2.725294 2.957979 3.853985 3.455289 1.394767 2.789654 2.415891 0.000000 4.535470 5.182615 5.185857 5.142241 2.789660 1.394958 2.416028 2.415864 0.000000 4.023570 4.335114 4.990783 4.648492 2.415957 2.415988 2.789755 1.394888 1.394757 0.000000 5.221163 6.316115 5.227927 5.758720 3.781778 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74090 1.22758 0.97485 1.00648 1.15538 0.40207 1.80093 1.80095 1.79706 0.20795 0.20683 0.20914 0.76405 0.76640 0.71052 0.46853 0.20415 0.43928 1.13255 0.85904 0.95853 1.01759 1.18163 1.05793 1.16556 0.42249 0.34463 0.42055 1.13255 0.85905 0.95837 1.01746 1.24531 0.99620 1.16389 0.47041 0.29900 0.41943 1.15924 0.83123 0.82114 0.80310 1.18980 0.98980 0.93423 0.55788 0.27848 0.25709 1.17425 0.81387 0.75220 0.51099 0.85938 0.95661 0.85055 -0.09747 0.01137 0.23763 1.17438 0.81400 0.76261 0.33645 0.92017 0.92563 0.75496 -0.21405 -0.18173 0.20519 1.17433 0.81394 0.75049 0.55449 0.92016 0.95314 0.76630 0.01573 0.24275 0.21138 1.17434 0.81405 0.75375 0.52704 0.94329 0.92992 0.76002 0.05472 0.08316 0.21310 1.17437 0.81402 0.75602 0.54076 0.94807 0.92448 0.75599 0.20896 0.05543 0.23469 1.17438 0.81411 0.75811 0.50114 0.92024 0.95039 0.75398 -0.05455 0.13509 0.23682 1.17414 0.81430 0.72532 0.71990 0.91292 0.91098 0.93500 0.19467 0.19081 0.22849 0.51402 0.20607 0.51399 0.20873 0.51952 0.23212 0.51899 0.23906 0.51262 0.25259 0.51343 0.25839 0.51122 0.24696 0.48074 0.16555 0.48077 0.16589 -3.5993 0.3006 -3.6548 5.1384 -70.1056 -69.5252 -73.7542 0.2540 -12.1880 1.8713 1.0227 1.6031 -2.6259 0.2540 -12.1880 1.8713 -74.1064 23.5295 -2.9690 -30.5682 1.1922 -36.6141 -0.6200 -1.2319 -9.3178 3.3135 -1846.4246 -581.8370 -216.0225 -32.4361 -100.4153 -8.3335 6.6053 -16.0042 5.2833 -428.1332 -325.6247 -139.7954 3.5852 -22.7470 -1.3088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.630751 0.000000 1.631124 2.872730 0.000000 1.839790 2.778794 2.776859 0.000000 1.883393 2.845327 2.846380 2.922680 0.000000 4.151034 5.235127 4.492830 4.919227 2.424881 0.000000 2.823137 4.086442 3.095379 3.692060 1.401729 1.419550 0.000000 2.824667 3.100038 4.092303 3.683020 1.402704 2.874048 2.481092 0.000000 4.643951 5.372789 5.364959 5.396367 2.760809 1.419939 2.437013 2.453495 0.000000 4.133277 4.491544 5.212291 4.896441 2.398089 2.474249 2.833761 1.413363 1.413998 0.000000 5.367371 6.596389 5.358930 6.038047 3.824035 1.518110 2.550551 4.392110 2.561172 3.867597 0.000000 2.919236 4.392798 2.616533 3.713674 2.170113 2.198195 1.095823 3.458934 3.444171 3.928690 2.784014 0.000000 2.934946 2.640683 4.413794 3.710177 2.177806 3.967671 3.462849 1.094328 3.458527 2.201701 5.485763 4.344309 0.000000 5.740373 6.427972 6.421789 6.445312 3.857288 2.174514 3.429877 3.441067 1.096504 2.172959 2.760874 4.354588 4.361988 0.000000 4.997902 5.089679 6.189888 5.692062 3.397948 3.460959 3.928667 2.173623 2.178885 1.095010 4.739235 5.023537 2.538695 2.499282 0.000000 5.379552 6.681983 5.041055 6.176459 4.100611 2.179892 2.730944 4.909970 3.417909 4.609903 1.103929 2.568527 5.976596 3.730096 5.550179 0.000000 6.241055 7.335741 6.297549 7.004669 4.581629 2.179180 3.436949 4.905678 2.711126 4.108934 1.103685 3.795132 5.982269 2.488305 4.800703 1.787401 0.000000 5.760639 7.095149 5.773855 6.104926 4.298229 2.174699 3.047302 4.891829 3.121549 4.386398 1.107112 3.169029 5.969768 3.249370 5.228811 1.780293 1.781759 0.000000 2.372992 2.681412 3.487217 1.034114 3.572866 5.727465 4.550125 4.040481 6.024424 5.317370 6.938644 4.677031 3.783281 7.062317 5.971186 7.129776 7.860984 7.024938 0.000000 2.372305 3.480124 2.678824 1.034136 3.582731 5.349229 4.064848 4.549751 6.034353 5.711074 6.279984 3.804080 4.678700 7.073877 6.577860 6.279480 7.314631 6.271972 1.724241 0.000000 1.7397602 0.6126229 0.5117000 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= 135 135 135 135 135 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 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= 3916 NPrTT= 19563 LenC2= 3660 LenP2D= 12453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.44D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -873.983732607140 -873.955259966938 0.028472640202 -874.332526396634 -0.377266429696 -874.355081946635 -0.022555550000 -874.484664973293 -0.129583026658 -874.489029450403 -0.004364477110 -874.489669523576 -0.000640073174 -874.489754799202 -0.000085275626 -874.489760959393 -0.000006160191 -874.489762421371 -0.000001461978 -874.489660220700 0.000102200671 -874.489660397668 -0.000000176967 -874.489660349103 0.000000048565 -874.489660435569 -0.000000086466 -874.489660438161 -0.000000002592 -874.489660438258 -0.000000000098 -874.489660438320 -0.000000000062 -874.489660438331 -0.000000000011 -874.489660438337 -0.000000000006 -874.489660438 19 8.727964124317e+02 -3.513862817909e+03 1.038464337873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41608551e+00 1.18260768e-01 -1.43791347e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.062619610 0.013956234 -0.085963517 0.085052762 0.134868896 0.061269461 0.019347202 -0.157560673 0.063162039 0.021641743 -0.005256590 -0.047405659 -0.049738880 0.010900756 -0.000954837 -0.008718050 -0.006514499 0.002241094 0.008853961 -0.007229477 -0.001171203 0.010291258 0.012967931 -0.001111750 -0.004319712 0.008956124 -0.000585223 -0.002820823 0.006770772 -0.000737165 -0.004889883 -0.006018143 0.003740149 0.003306299 -0.005475747 0.002166661 0.006745315 0.002400398 0.001963503 -0.006583802 -0.000610007 0.000320684 -0.000816633 0.006002792 0.000108469 0.001254416 -0.006219036 0.000689171 -0.005686047 0.001257705 -0.000086035 -0.003390201 -0.004975102 -0.005993640 -0.003529287 0.000727877 0.004142100 -0.003380028 0.001049790 0.004205696 0.157560673 0.035673586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.552500838007 -874.552583811899 -0.000082973892 -874.552244194757 0.000339617142 -874.552657222957 -0.000413028200 -874.552682310836 -0.000025087880 -874.552631058984 0.000051251852 -874.552629171440 0.000001887544 -874.552631329411 -0.000002157971 -874.552631320161 0.000000009250 -874.552631384401 -0.000000064240 -874.552631393051 -0.000000008649 -874.552631393365 -0.000000000314 -874.552631393410 -0.000000000045 -874.552631393402 0.000000000008 -874.552631393 14 8.712203062405e+02 -3.448083079748e+03 1.006849432465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310343 -18.768884 -18.768820 -14.033018 -9.964298 -9.943953 -9.936439 -9.934901 -9.933099 -9.929366 -9.909100 -7.901168 -5.920799 -5.919816 -5.918133 -0.981747 -0.885664 -0.821056 -0.810823 -0.731398 -0.712514 -0.646864 -0.635937 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-0.07786 0.10315 0.10591 0.00196 -0.00335 -0.11146 -0.00851 0.01261 0.00555 0.00673 0.00254 -0.01598 -0.00301 -0.10748 0.02810 -0.00847 -0.02211 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74105 1.22736 0.97790 1.00504 1.14721 0.58766 1.79842 1.79706 1.79507 0.20910 0.20759 0.21014 0.71644 0.71582 0.66765 0.51419 0.26988 0.47114 1.13287 0.85890 0.97976 1.01479 1.15185 0.94282 1.16536 0.46273 0.36071 0.47217 1.13287 0.85890 0.97965 1.01467 1.24279 0.85123 1.16632 0.51041 0.31333 0.47340 1.15965 0.83076 0.85705 0.86484 1.12092 0.97679 0.88008 0.49483 0.22491 0.30980 1.17447 0.81388 0.75482 0.56431 0.77740 0.94688 0.84357 -0.06998 -0.04374 0.24505 1.17445 0.81405 0.76181 0.37935 0.90298 0.91342 0.74678 -0.19454 -0.17239 0.20931 1.17437 0.81398 0.75164 0.57102 0.90880 0.95000 0.76212 0.01342 0.22322 0.21758 1.17438 0.81408 0.75471 0.54816 0.93731 0.92197 0.75726 0.06280 0.07374 0.21716 1.17442 0.81407 0.75561 0.55367 0.94120 0.91067 0.75194 0.20023 0.04383 0.23988 1.17442 0.81414 0.75832 0.51678 0.90660 0.94416 0.75080 -0.04556 0.13199 0.24046 1.17419 0.81434 0.72354 0.73368 0.90389 0.90092 0.92990 0.19637 0.19080 0.22919 0.50706 0.20725 0.50704 0.20726 0.51482 0.24549 0.51407 0.24566 0.50866 0.25517 0.50950 0.26207 0.50583 0.25134 0.48582 0.17979 0.48578 0.17945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.941299 -0.541954 -0.543575 -0.719645 -0.006652 0.464773 -0.386138 -0.261570 -0.385520 -0.192124 -0.796823 0.285692 0.285705 0.239689 0.240267 0.236167 0.228425 0.242825 0.334385 0.334775 0.00000 -1.50791986e+00 1.22160489e-01 -1.15009202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8327 0.3105 -2.9232 4.8303 -67.3670 -69.8595 -76.6253 0.0411 -11.8474 1.9302 3.9169 1.4245 -5.3414 0.0411 -11.8474 1.9302 -68.6144 23.6255 9.7102 -34.6170 -3.5599 -38.4117 -3.7217 -1.4889 -6.7491 3.6035 -1922.3466 -629.2313 -253.0507 -40.6039 -107.6533 -6.5938 5.5301 19.3585 1.9256 -458.1429 -352.9438 -152.5315 8.8220 -16.3556 -2.5208 0 -874.5526314 4.938E-9 3.648E-4 2.9121206,1.0590536,-3.9711743,0.0305776,-8.8082156,1.435068 C01 [X(C7H9N1O2S1)] -1.5079199 0.1221605 -1.150092 @ 0.001085765 -0.000262262 0.001254402 -0.000403631 -0.000564427 -0.000241771 -0.000119899 0.000673657 -0.000256092 0.000828180 -0.000224085 -0.001165537 -0.001168829 0.000212608 0.000027855 -0.000073930 0.000009707 -0.000118111 0.000218491 -0.000099324 0.000078179 0.000183955 0.000003254 0.000060585 0.000075147 0.000044751 0.000031711 -0.000099398 -0.000154193 0.000033604 0.000036582 0.000122447 0.000068258 -0.000000876 0.000081589 -0.000044724 -0.000040283 -0.000087657 -0.000046269 0.000073724 0.000005847 -0.000018868 -0.000016688 -0.000060717 -0.000025594 -0.000017506 0.000095130 -0.000025469 0.000084937 -0.000018683 -0.000031874 0.000051696 0.000063042 0.000016635 -0.000372144 0.000029608 0.000197833 -0.000325293 0.000129707 0.000205246 162.1454 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074697 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2787.inp" -scrdir="/scratch/" chk=000074697-Freq.chk nprocshared=8 mem=31GB #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 000074697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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| 0.001240 0.000360 0.129606 0.038507 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.624819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.4606752047 136 312 136 45 45 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 0 162.1454 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.630751 0.000000 1.631124 2.872730 0.000000 1.839791 2.778795 2.776860 0.000000 1.883393 2.845327 2.846380 2.922680 0.000000 4.151034 5.235128 4.492830 4.919227 2.424881 0.000000 2.823137 4.086443 3.095379 3.692060 1.401729 1.419551 0.000000 2.824668 3.100038 4.092304 3.683020 1.402704 2.874049 2.481093 0.000000 4.643952 5.372790 5.364959 5.396366 2.760809 1.419939 2.437013 2.453495 0.000000 4.133277 4.491544 5.212291 4.896441 2.398088 2.474249 2.833762 1.413363 1.413998 0.000000 5.367371 6.596389 5.358930 6.038047 3.824035 1.518109 2.550551 4.392110 2.561172 3.867597 0.000000 2.919236 4.392798 2.616533 3.713674 2.170113 2.198195 1.095822 3.458934 3.444171 3.928690 2.784015 0.000000 2.934946 2.640683 4.413794 3.710176 2.177805 3.967672 3.462849 1.094328 3.458527 2.201701 5.485763 4.344308 0.000000 5.740373 6.427972 6.421789 6.445311 3.857288 2.174515 3.429877 3.441067 1.096504 2.172959 2.760874 4.354588 4.361988 0.000000 4.997902 5.089679 6.189888 5.692061 3.397948 3.460959 3.928667 2.173622 2.178885 1.095010 4.739234 5.023536 2.538695 2.499282 0.000000 5.379552 6.681984 5.041055 6.176458 4.100612 2.179892 2.730944 4.909971 3.417909 4.609903 1.103930 2.568527 5.976596 3.730096 5.550179 0.000000 6.241055 7.335741 6.297548 7.004668 4.581629 2.179179 3.436949 4.905678 2.711125 4.108934 1.103684 3.795132 5.982268 2.488305 4.800703 1.787401 0.000000 5.760639 7.095149 5.773855 6.104926 4.298229 2.174699 3.047302 4.891829 3.121549 4.386398 1.107112 3.169029 5.969768 3.249369 5.228810 1.780293 1.781759 0.000000 2.372992 2.681412 3.487218 1.034114 3.572866 5.727466 4.550125 4.040482 6.024424 5.317370 6.938644 4.677032 3.783281 7.062317 5.971186 7.129777 7.860984 7.024939 0.000000 2.372304 3.480123 2.678824 1.034136 3.582730 5.349229 4.064848 4.549751 6.034352 5.711074 6.279984 3.804080 4.678699 7.073877 6.577859 6.279480 7.314630 6.271972 1.724242 0.000000 C7H9NO2S 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 0 162.1454 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:20SO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.7397599 0.6126229 0.5117000 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= 3916 NPrTT= 19563 LenC2= 3660 LenP2D= 12453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.44D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -874.006295758096 -873.612763714847 0.393532043249 -874.059030566757 -0.446266851911 -874.182574808759 -0.123544242001 -874.537506510448 -0.354931701689 -874.543515288838 -0.006008778390 -874.549770844912 -0.006255556075 -874.552319585349 -0.002548740437 -874.552656379941 -0.000336794592 -874.552687356086 -0.000030976145 -874.552688418462 -0.000001062376 -874.552637297207 0.000051121255 -874.552637349788 -0.000000052582 -874.552637358597 -0.000000008808 -874.552637469111 -0.000000110514 -874.552637492749 -0.000000023638 -874.552637493625 -0.000000000877 -874.552637493682 -0.000000000057 -874.552637493724 -0.000000000042 -874.552637493739 -0.000000000015 -874.552637494 20 8.712202869241e+02 -3.448083016679e+03 1.006849417056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 4160749568 MDV= 4117274777 LenX= 4117274777 LenY= 4117255840 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= 9316 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= 4160749228 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 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= 6.50D-15 1.59D-09 XBig12= 2.93D+02 6.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.59D+02 2.54D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 4.77D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 2.00D-04 1.94D-03. 43 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 2.73D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 2.09D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 6.86D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.974 -2.390 120.330 -1.668 -0.269 70.189 249.802 -17.360 295.618 8.708 3.066 138.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437S Tue Jun 6 14:02:40 2017 -88.31034 -18.76889 -18.76882 -14.03302 -9.96430 -9.94395 -9.93644 -9.93490 -9.93310 -9.92937 -9.90910 -7.90117 -5.92080 -5.91982 -5.91813 -0.98175 -0.88567 -0.82105 -0.81082 -0.73140 -0.71251 -0.64686 -0.63594 -0.56694 -0.54524 -0.49065 -0.47962 -0.46168 -0.44374 -0.43755 -0.41016 -0.39353 -0.39233 -0.39129 -0.35950 -0.34286 -0.33988 -0.32772 -0.27526 -0.26059 -0.25402 -0.24844 -0.24346 -0.24188 -0.23191 -0.08677 -0.07993 -0.06203 -0.02093 -0.00426 0.00700 0.05431 0.07327 0.08735 0.09225 0.11924 0.12104 0.13205 0.14719 0.14878 0.15274 0.16895 0.19916 0.21482 0.23193 0.23559 0.26074 0.27272 0.28001 0.30715 0.32232 0.32782 0.34295 0.35179 0.35710 0.37109 0.38769 0.39038 0.39588 0.40401 0.41899 0.42807 0.44142 0.46716 0.47676 0.49461 0.51568 0.55267 0.55568 0.57739 0.59376 0.60188 0.60910 0.63930 0.68101 0.69068 0.70321 0.73940 0.77064 0.78646 0.81416 0.84729 0.87185 0.88504 0.90891 0.93047 0.93124 0.96535 0.97594 1.01628 1.04467 1.06658 1.07157 1.11305 1.13760 1.22311 1.25439 1.29015 1.39383 1.42949 1.52424 5.03435 5.05286 5.09617 7.34950 22.26409 22.51749 22.53094 22.60715 22.63533 22.66527 22.75705 31.37829 41.42609 41.43753 191.58892 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 S O O N C C C C C C C H H H H H H H H H 0.941338 -0.541964 -0.543585 -0.719643 -0.006682 0.464797 -0.386195 -0.261512 -0.385549 -0.192122 -0.796809 0.285708 0.285704 0.239689 0.240269 0.236161 0.228420 0.242819 0.334382 0.334772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.941338 -0.541964 -0.543585 -0.050488 -0.006682 0.464797 -0.100486 0.024192 -0.145860 0.048147 -0.089409 0.00000 1.46448279e+00 1.27933477e-01 1.20418118e+00 1.42974314e+02 -2.39042157e+00 1.20330420e+02 -1.66821400e+00 -2.69403522e-01 7.01888772e+01 -8.7901 -0.0010 -0.0006 0.0005 7.4813 10.7294 13.0320 26.5795 102.9116 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 -7.4962 25.4387 102.8796 108.7070 132.9632 206.2567 224.5154 239.5192 264.7685 300.4079 321.8700 396.0640 426.6378 436.5486 474.3733 512.5018 546.1046 653.0653 691.4305 791.7571 792.8543 800.7536 832.4300 899.5172 905.4150 932.5464 978.1371 991.0129 994.4637 1051.0580 1060.4042 1076.6975 1096.5349 1177.8202 1218.0395 1293.5151 1376.0192 1399.6472 1421.2436 1468.7390 1471.8834 1475.1746 1537.6314 1573.6044 1616.6728 2981.2340 3064.1999 3093.1521 3130.7705 3145.2364 3152.5761 3170.7496 3362.0542 3527.9378 1.0187 4.2352 1.9410 2.7736 5.6966 3.3212 4.8144 7.3005 2.8809 3.4708 8.4821 3.4642 9.8559 3.0195 3.6006 5.0931 4.2842 6.2989 2.3516 2.8738 2.6829 1.5041 4.0717 1.6579 2.5323 1.3613 3.8211 1.5533 1.4214 1.5733 1.8806 1.6721 1.5121 1.1067 2.3710 1.3064 5.6729 1.2199 2.6339 1.8607 1.2438 1.1311 1.0854 5.7487 6.9096 1.0388 1.0951 1.1000 1.0885 1.0922 1.0915 1.0987 1.0416 1.0999 0.0000 0.0016 0.0121 0.0193 0.0593 0.0832 0.1430 0.2468 0.1190 0.1845 0.5177 0.3202 1.0570 0.3390 0.4774 0.7882 0.7528 1.5828 0.6624 1.0614 0.9937 0.5682 1.6623 0.7904 1.2231 0.6975 2.1540 0.8988 0.8282 1.0240 1.2459 1.1421 1.0712 0.9046 2.0726 1.2879 6.3285 1.4080 3.1346 2.3649 1.5877 1.4502 1.5120 8.3870 10.6402 5.4395 6.0580 6.2010 6.2860 6.3659 6.3917 6.5081 6.9367 8.0654 0.5503 0.5882 26.5682 16.0787 0.8090 1.1168 5.3631 6.7399 5.8807 0.6905 1.9460 0.0177 62.5636 11.9959 174.1423 3.4382 19.9385 1.9678 29.5605 49.2701 128.9901 22.9098 69.3435 22.5481 40.0326 3.1839 0.9172 0.6493 0.7683 17.9479 18.3093 21.4815 14.6912 0.5762 0.2913 2.2242 5.1321 14.7534 2.5551 26.3389 18.1029 19.2675 23.4183 8.4237 14.5669 22.5986 17.6503 14.4750 9.4846 2.3858 9.8145 12.1044 25.7707 24.1884 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.23 -0.23 0.47 -0.15 -0.14 -0.52 0.43 0.42 0.08 0.00 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