Gaussian 09 GINC-KIMIK2022 CBGUSER 000257501 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.15609999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16851.inp" -scrdir="/scratch/" chk=000257501.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 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 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 2 3 4 7 20 21 6 8 9 7 13 14 10 15 11 16 12 17 12 18 19 1.4516 1.447 1.7211 1.7179 1.0177 1.0173 1.4733 1.4066 1.4043 1.3353 1.1041 1.0943 1.396 1.0898 1.3976 1.0902 1.3996 1.0895 1.3981 1.0895 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 8 5 5 7 1 1 6 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 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 12 12 12 3 4 7 4 7 7 20 21 21 8 9 9 7 13 13 6 14 14 10 15 15 11 16 16 12 17 17 12 18 18 11 19 19 120.5721 106.0808 109.2667 105.7294 109.9699 103.7976 118.0351 118.1154 108.9962 119.0822 121.3187 119.5962 124.1537 114.7364 121.1093 122.2087 116.1028 121.6883 120.0537 120.1089 119.836 120.066 120.0047 119.9263 120.1518 119.8931 119.9549 120.1561 119.8252 120.0188 119.9721 119.9806 120.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 7 7 2 2 3 3 4 4 8 8 9 9 6 6 9 9 6 6 8 8 5 5 13 13 5 5 15 15 5 5 16 16 8 8 17 17 9 9 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 20 21 20 21 20 21 6 14 6 14 6 14 7 13 7 13 10 15 10 15 11 16 11 16 1 14 1 14 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 129.8764 -4.7617 0.7439 -133.8943 -115.011 110.3509 -1.9558 177.9261 132.4939 -47.6241 -114.785 65.0969 -144.3166 35.4076 36.3087 -143.9671 179.9271 0.3573 -0.6873 179.7429 179.5798 0.2162 0.2083 -179.1554 -179.2423 0.8823 1.0502 -178.8252 0.6528 -179.5366 -179.7762 0.0344 0.3066 -179.7278 179.6707 -0.3637 -0.1363 179.7375 -179.9468 -0.073 -0.3446 179.7817 179.6898 -0.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4056 LenP2D= 13700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00352 0.01186 0.01748 0.01980 0.02059 0.02066 0.02099 0.02104 0.02109 0.02121 0.02127 0.02148 0.02304 0.02505 0.03166 0.10429 0.10592 0.11782 0.13282 0.14796 0.15847 0.16000 0.16000 0.16001 0.16005 0.16028 0.16309 0.16669 0.19194 0.21212 0.22001 0.22017 0.22422 0.23511 0.24570 0.25257 0.28673 0.33263 0.34326 0.34812 0.34844 0.34873 0.34881 0.35031 0.35682 0.41392 0.41637 0.44735 0.45044 0.45448 0.45875 0.46254 0.52354 0.57879 0.64675 0.96122 RFO step: Lambda=-8.81140696D-08. 1 2 3 0.00218968 0.00000259 0.00000000 0.00000243 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D43 D44 3.08637 3.07536 3.48504 3.52081 1.95433 1.95349 2.78136 2.68988 2.69194 2.55999 2.08263 2.06234 2.66523 2.07238 2.66033 2.07030 2.67150 2.06952 2.67809 2.07001 2.07005 2.12784 1.92784 1.88433 1.81723 1.91041 1.76111 1.87393 1.91150 1.97546 2.06268 2.14743 2.07307 2.21118 2.03900 2.03300 2.06085 1.93759 2.28443 2.10740 2.08204 2.09374 2.10137 2.09633 2.08548 2.09365 2.09288 2.09666 2.09991 2.09171 2.09156 2.09096 2.09700 2.09522 1.84596 -0.30548 -0.46672 -2.61816 -2.44716 1.68459 -0.05519 3.11070 2.29660 -0.82069 -2.07784 1.08805 -3.13841 0.00709 0.00457 -3.13312 -3.14087 -0.00145 -0.00060 3.13882 3.14083 0.00196 0.00062 -3.13824 -3.11115 0.00044 0.02655 3.13814 0.00006 3.14022 -3.13935 0.00081 -0.00010 -3.14009 3.13878 -0.00121 0.00048 3.14069 -3.13969 0.00053 -0.00046 -3.14067 3.13953 -0.00068 -0.00002 -0.00001 -0.00009 -0.00005 -0.00009 -0.00009 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 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 0.00007 0.00001 -0.00096 -0.00046 -0.00023 -0.00023 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00003 -0.00001 -0.00006 -0.00003 -0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00017 0.00026 -0.00005 -0.00013 0.00021 -0.00011 0.00078 0.00071 0.00062 -0.00006 0.00004 0.00002 -0.00020 -0.00002 0.00022 0.00018 0.00012 -0.00031 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00006 0.00004 0.00000 -0.00007 0.00007 -0.00121 -0.00289 -0.00107 -0.00275 -0.00121 -0.00289 -0.00097 -0.00051 -0.00107 -0.00061 -0.00119 -0.00073 -0.00244 -0.00206 -0.00239 -0.00201 0.00010 0.00016 0.00005 0.00011 -0.00002 -0.00050 0.00003 -0.00045 0.00014 -0.00042 -0.00024 -0.00080 -0.00002 0.00009 -0.00007 0.00003 -0.00014 -0.00024 0.00034 0.00024 -0.00010 0.00009 -0.00020 -0.00001 0.00018 -0.00001 0.00027 0.00008 0.00002 0.00004 -0.00034 0.00003 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00007 -0.00003 -0.00010 0.00013 0.00010 0.00005 0.00024 0.00021 -0.00003 0.00006 -0.00003 0.00011 -0.00006 -0.00004 -0.00007 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00004 0.00032 -0.00012 0.00045 0.00001 0.00030 -0.00013 0.00025 0.00010 0.00032 0.00017 0.00029 0.00014 0.00024 -0.00041 0.00007 -0.00058 0.00014 -0.00007 0.00030 0.00009 -0.00016 0.00008 -0.00033 -0.00009 -0.00054 -0.00036 0.00012 0.00030 -0.00018 -0.00023 0.00003 -0.00002 0.00025 0.00019 0.00000 -0.00006 0.00008 0.00000 0.00014 0.00006 -0.00012 -0.00004 -0.00006 0.00002 0.00009 0.00004 -0.00131 -0.00044 -0.00030 -0.00030 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00018 0.00019 -0.00008 -0.00023 0.00034 -0.00001 0.00084 0.00095 0.00083 -0.00010 0.00011 -0.00001 -0.00009 -0.00008 0.00018 0.00011 0.00016 -0.00028 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00089 -0.00300 -0.00062 -0.00274 -0.00091 -0.00302 -0.00072 -0.00041 -0.00075 -0.00044 -0.00090 -0.00059 -0.00220 -0.00247 -0.00231 -0.00259 0.00024 0.00008 0.00035 0.00020 -0.00019 -0.00042 -0.00030 -0.00054 -0.00040 -0.00078 -0.00013 -0.00050 -0.00019 -0.00014 -0.00004 0.00001 0.00011 -0.00005 0.00034 0.00018 -0.00001 0.00009 -0.00006 0.00005 0.00006 -0.00005 0.00021 0.00011 3.08646 3.07540 3.48373 3.52038 1.95403 1.95320 2.78140 2.68984 2.69194 2.56000 2.08258 2.06234 2.66522 2.07237 2.66029 2.07028 2.67146 2.06951 2.67807 2.06999 2.07003 2.12766 1.92803 1.88425 1.81700 1.91075 1.76111 1.87477 1.91245 1.97628 2.06259 2.14754 2.07306 2.21109 2.03891 2.03318 2.06096 1.93775 2.28415 2.10741 2.08206 2.09371 2.10137 2.09637 2.08545 2.09365 2.09290 2.09664 2.09993 2.09168 2.09157 2.09095 2.09699 2.09525 1.84507 -0.30848 -0.46734 -2.62090 -2.44806 1.68157 -0.05592 3.11029 2.29585 -0.82113 -2.07875 1.08746 -3.14060 0.00462 0.00226 -3.13571 -3.14064 -0.00137 -0.00025 3.13902 3.14064 0.00154 0.00032 -3.13878 -3.11155 -0.00034 0.02643 3.13764 -0.00014 3.14008 -3.13939 0.00082 0.00000 -3.14014 3.13912 -0.00103 0.00047 3.14079 -3.13975 0.00057 -0.00040 -3.14072 3.13975 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.009572 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 2 3 4 7 20 21 6 8 9 7 13 14 10 15 11 16 12 17 12 18 19 1.6332 1.6274 1.8442 1.8631 1.0342 1.0337 1.4718 1.4234 1.4245 1.3547 1.1021 1.0913 1.4104 1.0967 1.4078 1.0956 1.4137 1.0951 1.4172 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 20 6 6 8 5 5 7 1 1 6 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 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 12 12 12 3 4 7 4 7 7 20 21 21 8 9 9 7 13 13 6 14 14 10 15 15 11 16 16 12 17 17 12 18 18 11 19 19 121.9162 110.4571 107.9639 104.1197 109.4585 100.9044 107.3685 109.5211 113.1853 118.1831 123.0386 118.7782 126.6914 116.8258 116.4824 118.078 111.0156 130.888 120.7452 119.2922 119.9624 120.3998 120.1109 119.4891 119.9572 119.9131 120.1296 120.3162 119.8459 119.8378 119.8033 120.1495 120.0471 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 7 7 2 2 3 3 4 4 8 8 9 9 6 6 9 9 6 6 8 8 5 5 13 13 5 5 15 15 5 5 16 16 8 8 17 17 9 9 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 20 21 20 21 20 21 6 14 6 14 6 14 7 13 7 13 10 15 10 15 11 16 11 16 1 14 1 14 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 105.7657 -17.5027 -26.7412 -150.0096 -140.2118 96.5198 -3.1624 178.23 131.5855 -47.0221 -119.0517 62.3406 -179.8174 0.4063 0.2619 -179.5144 -179.9587 -0.0831 -0.0346 179.8411 179.9561 0.1123 0.0358 -179.808 -178.2555 0.0252 1.5214 179.8021 0.0032 179.9215 -179.8717 0.0467 -0.0058 -179.914 179.8389 -0.0693 0.0274 179.9484 -179.8908 0.0302 -0.0262 -179.9472 179.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451560 0.000000 1.446988 2.517422 0.000000 1.721103 2.540322 2.531056 0.000000 4.076510 4.385520 4.970293 4.948313 0.000000 2.679477 2.918841 3.708179 3.704005 1.473298 0.000000 1.717936 2.589207 2.596735 2.706257 2.482429 1.335273 0.000000 5.108957 5.147443 6.175897 5.810088 1.406585 2.482669 3.658839 0.000000 4.721288 5.316059 5.286448 5.627369 1.404312 2.508703 3.040288 2.429340 0.000000 6.407399 6.527292 7.388758 7.067354 2.427807 3.767279 4.852742 1.396041 2.799371 0.000000 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74090 1.22759 0.97450 1.00706 1.16055 0.38527 1.80074 1.80109 1.79752 0.20787 0.20691 0.20910 0.76423 0.76666 0.71522 0.44379 0.18556 0.44514 1.13253 0.85907 0.95608 1.02031 1.24344 0.96388 1.20561 0.47812 0.27207 0.45794 1.13254 0.85905 0.95767 1.01910 1.19603 1.09075 1.12358 0.43440 0.36593 0.38378 1.15926 0.83119 0.82703 0.79722 1.12367 1.00422 0.98616 0.48629 0.28599 0.30895 1.17434 0.81396 0.75975 0.39095 0.90061 0.91024 0.80848 -0.13182 -0.18564 0.12924 1.17444 0.81395 0.76317 0.51115 0.92269 0.95579 0.71953 -0.01781 0.10860 0.21090 1.17423 0.81401 0.75601 0.58477 0.86310 0.96963 0.86046 0.01011 0.20142 0.24981 1.17437 0.81403 0.75431 0.54338 0.92484 0.91105 0.78904 0.08091 0.18373 0.21422 1.17437 0.81401 0.75436 0.54424 0.93159 0.89845 0.79520 0.10372 0.14768 0.21982 1.17439 0.81413 0.75681 0.51250 0.92468 0.90945 0.78725 0.03383 0.09305 0.21839 1.17439 0.81411 0.75688 0.51062 0.92167 0.91470 0.78445 0.00486 0.14289 0.20449 1.17440 0.81414 0.75822 0.51724 0.94471 0.89335 0.77813 0.15209 0.01257 0.18643 0.50387 0.21951 0.50344 0.20453 0.51785 0.23412 0.51788 0.22916 0.51812 0.24492 0.51797 0.24514 0.51802 0.24307 0.48763 0.16529 0.48754 0.16615 -3.6231 -0.4220 -3.2879 4.9107 -74.8135 -75.8108 -82.2773 -1.0625 -14.2706 -1.6664 2.8204 1.8231 -4.6434 -1.0625 -14.2706 -1.6664 -122.1336 30.7326 -20.8203 -49.4103 1.9338 -79.9846 -22.3690 17.6257 -14.5187 15.8053 -3361.8867 -429.3917 -278.2192 71.7941 -322.1136 81.7478 38.9805 -92.5957 45.8073 -701.8566 -666.2648 -122.2817 23.8095 -57.2104 42.7815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633236 0.000000 1.627409 2.850669 0.000000 1.844203 2.859018 2.741142 0.000000 4.201447 4.462930 5.233654 5.139764 0.000000 2.771709 3.026700 3.934078 3.863996 1.471834 0.000000 1.863133 2.831204 2.853042 2.858728 2.526692 1.354689 0.000000 5.220030 5.082550 6.345116 6.218699 1.423425 2.484225 3.768739 0.000000 4.914845 5.539257 5.713773 5.644073 1.424513 2.545924 3.059823 2.451064 0.000000 6.558200 6.491842 7.615834 7.482457 2.463315 3.789550 4.981025 1.410377 2.830463 0.000000 6.314070 6.851164 7.094931 7.008632 2.457784 3.825292 4.464422 2.822360 1.407788 2.449184 0.000000 7.026431 7.262988 7.943414 7.827305 2.843996 4.314882 5.263902 2.445192 2.450393 1.413696 1.417187 0.000000 2.801498 2.427705 4.103559 4.018305 2.201112 1.102079 2.093147 2.655348 3.504520 4.064192 4.658768 4.886281 0.000000 2.474003 3.771396 3.013680 3.063007 2.969804 2.227494 1.091346 4.358645 2.981274 5.392395 4.351378 5.392426 3.136506 0.000000 5.158575 4.679834 6.371656 6.235361 2.180892 2.676911 4.031403 1.096657 3.444145 2.176411 3.919012 3.439076 2.374893 4.826429 0.000000 4.611092 5.538412 5.218703 5.189503 2.189829 2.791282 2.783430 3.448458 1.095558 3.925976 2.168074 3.439184 3.875754 2.328472 4.355496 0.000000 7.388336 7.131439 8.490523 8.343335 3.453281 4.658223 5.922565 2.174630 3.925606 1.095145 3.443269 2.179941 4.737429 6.417267 2.504217 5.021118 0.000000 7.005764 7.709922 7.652850 7.582973 3.449084 4.713823 5.144250 3.917757 2.171790 3.440972 1.095400 2.180158 5.629740 4.818813 5.014409 2.492235 4.347810 0.000000 8.117823 8.349779 9.008585 8.888130 3.939413 5.410237 6.342820 3.438661 3.441395 2.180382 2.182428 1.095421 5.960517 6.417451 4.345064 4.340329 2.513596 2.510690 0.000000 2.368399 3.399327 2.680463 1.034187 6.062215 4.760360 3.656958 7.173853 6.507920 8.445955 7.884828 8.760753 4.898033 3.731053 7.180832 5.963469 9.318370 8.405668 9.821592 0.000000 2.396622 2.840285 3.576942 1.033745 5.313308 4.060772 3.341157 6.227477 5.961524 7.499998 7.277061 7.961950 4.025276 3.735656 6.127548 5.652695 8.279560 7.923578 9.013916 1.726262 0.000000 2.2399272 0.3244053 0.3048472 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4015 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -912.021535512730 -911.999002907260 0.022532605470 -912.366148619706 -0.367145712446 -912.422634103420 -0.056485483714 -912.508011027611 -0.085376924191 -912.511689390243 -0.003678362632 -912.512229761623 -0.000540371379 -912.512479906463 -0.000250144841 -912.512487014387 -0.000007107923 -912.512488256235 -0.000001241848 -912.512488918727 -0.000000662493 -912.512489094800 -0.000000176073 -912.512489047876 0.000000046924 -912.512489117690 -0.000000069814 -912.512489119429 -0.000000001739 -912.512489119616 -0.000000000187 -912.512489119653 -0.000000000037 -912.512489119659 -0.000000000006 -912.512489120 18 9.106538831406e+02 -3.673297769230e+03 1.086376495763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42543302e+00 -1.66021639e-01 -1.29355583e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.044127303 -0.023689623 -0.104220339 0.021024801 0.175695103 0.038351598 0.072543269 -0.133951907 0.108450810 0.019356699 -0.007407181 -0.040910795 0.012822343 0.001579442 0.002002798 -0.015185860 0.022194466 0.002246137 -0.047041843 -0.027205909 -0.008398190 0.001287633 0.007712987 0.000149711 0.001764068 -0.009327022 0.001094355 -0.005592426 0.007806028 -0.004794576 -0.002105911 -0.010186900 0.003318340 -0.011444224 -0.000672386 -0.001822292 0.004853588 -0.003142876 -0.003222694 0.004714663 -0.000294416 -0.000318792 0.002577023 0.003482884 -0.000851971 0.002073562 -0.002040903 0.002593281 -0.002199853 0.002911398 -0.001680570 -0.001813454 -0.003290580 0.001499402 -0.004166012 -0.000429940 -0.000175499 -0.002096173 -0.012268654 0.006591495 -0.007244588 0.012525989 0.000097791 0.175695103 0.037422002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.583584582893 -912.583597187771 -0.000012604879 -912.583592080202 0.000005107569 -912.583597776520 -0.000005696317 -912.583597935310 -0.000000158791 -912.583597946964 -0.000000011654 -912.583597947443 -0.000000000479 -912.583597947462 -0.000000000019 -912.583597947477 -0.000000000015 -912.583597947 9 9.090579178067e+02 -3.610666950349e+03 1.056377281441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.311099 -18.768593 -18.766842 -14.034460 -9.958187 -9.951899 -9.945183 -9.930749 -9.930556 -9.930234 -9.928888 -9.928053 -7.901927 -5.921462 -5.920550 -5.919022 -0.981568 -0.883762 -0.822238 -0.805441 -0.758538 -0.702854 -0.697817 -0.640104 -0.579537 -0.565483 -0.528669 -0.494397 -0.482102 -0.470370 -0.450351 -0.439639 -0.422904 -0.405871 -0.395931 -0.391497 -0.370598 -0.358696 -0.331658 -0.321170 -0.303225 -0.276492 -0.254426 -0.249623 -0.246237 -0.243251 -0.241033 -0.226920 -0.107263 -0.085608 -0.059471 -0.036099 -0.010874 -0.000493 0.015981 0.053697 0.081470 0.086082 0.086499 0.115810 0.117458 0.122620 0.130595 0.147652 0.166376 0.191206 0.214066 0.217225 0.244450 0.247169 0.251599 0.272003 0.278884 0.288924 0.303836 0.318814 0.335705 0.348108 0.350129 0.356764 0.366573 0.383609 0.393055 0.396215 0.406314 0.412030 0.418211 0.425394 0.439332 0.443654 0.456765 0.466791 0.501637 0.524509 0.538484 0.541692 0.566592 0.589908 0.593475 0.614417 0.626738 0.643537 0.677646 0.692551 0.705281 0.720318 0.753744 0.771881 0.795905 0.808541 0.865746 0.885201 0.893809 0.909374 0.926409 0.940234 0.956802 0.975573 1.022312 1.070191 1.107215 1.114743 1.150318 1.199257 1.257535 1.287032 1.349758 1.372100 1.457986 1.549320 5.022688 5.049544 5.091075 7.310910 22.251329 22.455918 22.531484 22.548945 22.611952 22.661940 22.698700 22.751166 31.371502 41.414114 41.435072 191.541209 121.098427 29.119091 29.119225 22.047691 15.952907 15.954497 15.955054 15.954469 15.954937 15.956060 15.955742 15.955776 18.407555 17.470490 17.475809 17.476969 2.555451 2.842657 2.088614 1.503296 1.655103 1.774782 1.645914 2.246657 1.663939 1.599453 1.570207 1.149201 1.340639 1.590325 1.957735 1.495841 1.522861 1.590320 1.218655 2.305381 1.408268 0.954458 1.452399 1.370883 1.097628 1.928806 2.115570 1.150352 1.856662 2.199778 2.092835 1.729591 1.540186 3.318830 1.388006 2.461400 2.092601 2.734191 2.654728 1.253852 1.167504 1.663661 1.231560 1.158561 1.375060 1.207034 1.453041 1.288730 1.423774 1.011431 1.480507 1.149071 1.301021 1.173557 1.415878 1.300505 1.332034 1.361821 1.407294 1.706493 1.490279 1.795467 1.654586 1.523763 2.076386 2.203029 1.842298 1.724625 2.086589 1.778040 1.854202 2.172146 2.006083 2.187580 2.053934 1.672069 2.056508 2.256595 2.359748 2.208877 2.603744 2.242682 2.597099 3.095867 2.453643 2.057258 2.302328 2.590593 2.303852 2.691886 2.644357 2.536175 2.611032 2.624261 2.864998 2.932796 2.914856 3.196094 2.789830 3.027385 2.912476 3.015603 3.075402 3.286441 3.020584 2.889279 2.584901 2.855496 2.716837 2.909141 2.977960 4.733685 2.902949 4.495432 13.832695 13.880870 13.863903 29.708084 57.408645 57.401119 57.405450 57.405615 57.400001 57.397454 57.396369 57.379501 80.078303 105.857554 105.854496 495.313986 9.090579178067D+02 PT1347.200S 2018-02-23T02:24:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C C C H H H H H H H H H 1.160303 -0.589039 -0.562851 -0.809983 0.429891 -0.162419 -0.483548 -0.389886 -0.383439 -0.224480 -0.229060 -0.231286 0.276623 0.292030 0.248031 0.252963 0.236964 0.236885 0.238903 0.347081 0.346316 0.00000 -9.95190 -9.94518 -9.93075 -9.93056 -9.93023 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1.54932 5.02269 5.04954 5.09108 7.31091 22.25133 22.45592 22.53148 22.54894 22.61195 22.66194 22.69870 22.75117 31.37150 41.41411 41.43507 191.54121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31110 -18.76859 -18.76684 -14.03446 -9.95819 -9.95190 -9.94518 -9.93075 -9.93056 -9.93023 -9.92889 -9.92805 -7.90193 -5.92146 -5.92055 -5.91902 -0.98157 -0.88376 -0.82224 -0.80544 -0.75854 -0.70285 -0.69782 -0.64010 -0.57954 -0.56548 -0.52867 -0.49440 -0.48210 -0.47037 -0.45035 -0.43964 -0.42290 -0.40587 -0.39593 -0.39150 -0.37060 -0.35870 -0.33166 -0.32117 -0.30322 -0.27649 -0.25443 -0.24962 -0.24624 -0.24325 -0.24103 -0.22692 -0.10726 -0.08561 -0.05947 -0.03610 -0.01087 -0.00049 0.01598 0.05370 0.08147 0.08608 0.08650 0.11581 0.11746 0.12262 0.13060 0.14765 0.16638 0.19121 0.21407 0.21723 0.24445 0.24717 0.25160 0.27200 0.27888 0.28892 0.30384 0.31881 0.33570 0.34811 0.35013 0.35676 0.36657 0.38361 0.39305 0.39622 0.40631 0.41203 0.41821 0.42539 0.43933 0.44365 0.45676 0.46679 0.50164 0.52451 0.53848 0.54169 0.56659 0.58991 0.59348 0.61442 0.62674 0.64354 0.67765 0.69255 0.70528 0.72032 0.75374 0.77188 0.79590 0.80854 0.86575 0.88520 0.89381 0.90937 0.92641 0.94023 0.95680 0.97557 1.02231 1.07019 1.10721 1.11474 1.15032 1.19926 1.25753 1.28703 1.34976 1.37210 1.45799 1.54932 5.02269 5.04954 5.09108 7.31091 22.25133 22.45592 22.53148 22.54894 22.61195 22.66194 22.69870 22.75117 31.37150 41.41411 41.43507 191.54121 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 -0.00005 -0.00017 0.00004 0.02382 -0.00011 0.00260 0.00032 0.00390 -0.00772 -0.00330 0.01685 0.00920 -0.00636 0.00725 0.00036 0.00057 0.00133 0.00747 -0.00248 -0.00215 0.00068 -0.00007 -0.00005 -0.00081 -0.00036 0.00094 0.00015 -0.00053 -0.00251 0.00033 0.00008 0.00039 -0.00050 0.00054 -0.00050 0.00147 0.02118 0.00052 0.00384 -0.00286 -0.00313 0.00170 0.00443 -0.00039 -0.00005 -0.00154 0.00032 0.00128 0.00106 -0.00279 -0.00175 -0.00244 -0.00015 0.00104 0.00287 -0.00057 0.00174 0.00277 0.00122 0.00084 0.00025 -0.00014 -0.00114 -0.00120 -0.00325 -0.00014 -0.00134 0.00185 -0.00041 -0.00441 -0.00112 0.00449 -0.00178 -0.00256 0.00056 -0.00114 -0.00876 -0.00641 -0.00354 0.00110 0.00003 0.00136 0.00114 0.00014 0.00017 -0.00428 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74104 1.22737 0.97760 1.00554 1.14960 0.56921 1.79833 1.79634 1.79603 0.20911 0.20830 0.20939 0.71526 0.70041 0.68590 0.49733 0.32925 0.41470 1.13287 0.85891 0.97886 1.01683 1.24001 0.81975 1.20021 0.51571 0.28606 0.50417 1.13288 0.85890 0.97994 1.02079 1.15948 1.13809 0.95944 0.47101 0.46267 0.35582 1.15966 0.83077 0.85826 0.86392 1.04003 1.05083 0.88563 0.37510 0.43216 0.21409 1.17437 0.81397 0.75885 0.41233 0.89324 0.92207 0.78691 -0.12564 -0.31053 0.20410 1.17445 0.81396 0.76385 0.51909 0.91614 0.96402 0.71534 -0.04782 0.12001 0.21672 1.17443 0.81399 0.74818 0.68139 0.79007 0.95124 0.84470 0.01526 0.18308 0.26556 1.17441 0.81403 0.75593 0.55586 0.92639 0.92859 0.74771 0.08639 0.14600 0.23987 1.17439 0.81402 0.75356 0.56161 0.92945 0.92438 0.75499 0.08889 0.12405 0.23244 1.17441 0.81415 0.75588 0.53016 0.92292 0.92977 0.75359 0.03322 0.07804 0.23735 1.17442 0.81413 0.75658 0.52594 0.91759 0.93483 0.75201 -0.00334 0.11594 0.23745 1.17444 0.81415 0.75902 0.53100 0.94371 0.90834 0.74244 0.14654 -0.02319 0.23193 0.50280 0.21741 0.50318 0.21091 0.51453 0.24535 0.51655 0.25340 0.51504 0.24925 0.51501 0.25118 0.51491 0.24846 0.48533 0.17648 0.48766 0.18928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C C C H H H H H H H H H 0.969280 -0.553366 -0.539006 -0.710459 0.470326 -0.155757 -0.467900 -0.375190 -0.357784 -0.229486 -0.225539 -0.228382 0.279788 0.285905 0.240115 0.230052 0.235711 0.233811 0.236634 0.338192 0.323055 0.00000 -1.61727053e+00 -4.89485581e-01 -1.22531236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1107 -1.2441 -3.1144 5.3052 -73.2496 -76.7177 -84.6648 -5.0088 -13.9001 -1.0029 4.9611 1.4930 -6.4541 -5.0088 -13.9001 -1.0029 -126.1514 12.4564 -26.1614 -61.1507 -16.6840 -71.0340 -24.5335 13.4238 -1.9473 8.7633 -3478.4216 -481.6045 -247.7098 -46.1659 -332.7898 41.4432 2.1377 -126.1992 22.2019 -749.7883 -752.5957 -141.5002 28.1967 -18.3003 40.4336 0 -912.5835979 9.997E-9 3.175E-5 3.6884672,1.1100013,-4.7984684,-3.723938,-10.3343736,-0.7456088 C01 [X(C8H9N1O2S1)] -1.6172705 -0.4894856 -1.2253124 @ -0.000053779 -0.000072951 -0.000049210 0.000004309 -0.000015441 0.000002482 0.000023183 0.000009753 -0.000020064 0.000099984 0.000117996 0.000033747 -0.000021879 -0.000014038 -0.000004990 0.000043637 0.000011526 0.000022254 0.000025229 0.000025225 -0.000019795 0.000012207 -0.000015054 -0.000005122 -0.000011948 0.000001825 -0.000005445 0.000000821 -0.000011861 0.000007291 0.000012141 0.000019287 0.000004243 0.000011826 0.000003431 -0.000000812 -0.000023297 0.000000656 -0.000005028 -0.000011463 0.000005712 0.000015058 -0.000007899 -0.000006995 -0.000000998 -0.000010831 0.000005217 -0.000009462 0.000003680 -0.000008762 0.000001943 0.000006341 0.000005819 -0.000003460 0.000010050 0.000001950 -0.000003290 -0.000090781 0.000011310 -0.000020465 -0.000021530 -0.000074606 0.000061121 174.15609999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257501 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17543.inp" -scrdir="/scratch/" chk=000257501-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 000257501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 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 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000035 0.012513 0.003873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.573643e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.6481860315 146 336 146 48 48 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633236 0.000000 1.627409 2.850669 0.000000 1.844203 2.859018 2.741142 0.000000 4.201447 4.462930 5.233654 5.139763 0.000000 2.771709 3.026699 3.934077 3.863996 1.471834 0.000000 1.863133 2.831204 2.853041 2.858728 2.526693 1.354689 0.000000 5.220030 5.082549 6.345115 6.218699 1.423424 2.484225 3.768739 0.000000 4.914845 5.539257 5.713773 5.644073 1.424512 2.545925 3.059824 2.451063 0.000000 6.558200 6.491841 7.615833 7.482456 2.463315 3.789550 4.981025 1.410377 2.830462 0.000000 6.314070 6.851163 7.094931 7.008632 2.457783 3.825292 4.464422 2.822359 1.407787 2.449184 0.000000 7.026432 7.262988 7.943414 7.827305 2.843996 4.314883 5.263903 2.445192 2.450393 1.413696 1.417187 0.000000 2.801498 2.427704 4.103558 4.018305 2.201113 1.102079 2.093148 2.655348 3.504520 4.064192 4.658768 4.886281 0.000000 2.474003 3.771396 3.013679 3.063006 2.969805 2.227494 1.091345 4.358645 2.981274 5.392395 4.351378 5.392427 3.136506 0.000000 5.158575 4.679834 6.371656 6.235361 2.180892 2.676911 4.031403 1.096658 3.444145 2.176411 3.919012 3.439076 2.374893 4.826429 0.000000 4.611093 5.538412 5.218703 5.189503 2.189828 2.791282 2.783430 3.448457 1.095558 3.925975 2.168073 3.439185 3.875754 2.328473 4.355496 0.000000 7.388336 7.131439 8.490523 8.343335 3.453281 4.658223 5.922565 2.174630 3.925605 1.095145 3.443269 2.179940 4.737429 6.417267 2.504216 5.021117 0.000000 7.005764 7.709921 7.652850 7.582973 3.449083 4.713824 5.144250 3.917756 2.171790 3.440972 1.095400 2.180158 5.629740 4.818814 5.014409 2.492234 4.347809 0.000000 8.117824 8.349779 9.008584 8.888130 3.939413 5.410238 6.342820 3.438662 3.441395 2.180383 2.182429 1.095421 5.960517 6.417452 4.345064 4.340329 2.513596 2.510690 0.000000 2.368399 3.399327 2.680462 1.034188 6.062215 4.760360 3.656957 7.173853 6.507920 8.445955 7.884828 8.760754 4.898033 3.731053 7.180833 5.963470 9.318370 8.405668 9.821593 0.000000 2.396622 2.840285 3.576941 1.033745 5.313308 4.060772 3.341156 6.227477 5.961524 7.499998 7.277060 7.961950 4.025276 3.735656 6.127549 5.652696 8.279560 7.923578 9.013916 1.726262 0.000000 C8H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21SO1O1NC3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s5;s8;s9;s10s11;s6;s7;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2399275 0.3244053 0.3048472 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= 4465 NPrTT= 22433 LenC2= 4015 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -912.048805564324 -911.613459493204 0.435346071120 -912.110212515780 -0.496753022576 -912.362893889986 -0.252681374206 -912.561227947557 -0.198334057570 -912.569271045393 -0.008043097836 -912.578822244123 -0.009551198730 -912.583173892212 -0.004351648088 -912.583533732140 -0.000359839929 -912.583563460023 -0.000029727882 -912.583565537892 -0.000002077870 -912.583594846254 -0.000029308361 -912.583593903363 0.000000942891 -912.583595072401 -0.000001169038 -912.583595063208 0.000000009193 -912.583595131734 -0.000000068526 -912.583595140246 -0.000000008512 -912.583595140850 -0.000000000604 -912.583595140907 -0.000000000057 -912.583595140912 -0.000000000004 -912.583595141 20 9.090578818950e+02 -3.610666800189e+03 1.056377137121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 5.51D+02 1.68D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.61D+02 3.00D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 6.52D-01 1.35D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 4.38D-04 1.98D-03. 50 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.22D-07 4.05D-05. 9 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 8.64D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.24D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.298 10.727 118.925 -0.201 1.612 71.154 385.177 45.923 297.969 16.807 12.574 142.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.100S 2018-02-23T02:27:40.000+01:00 -88.31110 -18.76859 -18.76685 -14.03447 -9.95819 -9.95191 -9.94518 -9.93075 -9.93055 -9.93023 -9.92888 -9.92805 -7.90193 -5.92147 -5.92055 -5.91902 -0.98157 -0.88377 -0.82224 -0.80544 -0.75854 -0.70286 -0.69782 -0.64011 -0.57954 -0.56548 -0.52867 -0.49439 -0.48210 -0.47037 -0.45035 -0.43964 -0.42290 -0.40587 -0.39593 -0.39150 -0.37060 -0.35870 -0.33166 -0.32117 -0.30323 -0.27650 -0.25443 -0.24962 -0.24624 -0.24325 -0.24104 -0.22692 -0.10727 -0.08561 -0.05947 -0.03610 -0.01088 -0.00049 0.01599 0.05369 0.08147 0.08608 0.08650 0.11581 0.11746 0.12262 0.13059 0.14764 0.16638 0.19120 0.21406 0.21723 0.24439 0.24715 0.25159 0.27202 0.27884 0.28890 0.30384 0.31883 0.33568 0.34811 0.35012 0.35679 0.36658 0.38362 0.39304 0.39619 0.40632 0.41204 0.41822 0.42539 0.43934 0.44365 0.45676 0.46677 0.50163 0.52451 0.53847 0.54170 0.56657 0.58990 0.59349 0.61442 0.62674 0.64353 0.67763 0.69253 0.70528 0.72031 0.75375 0.77188 0.79591 0.80853 0.86575 0.88520 0.89380 0.90938 0.92641 0.94021 0.95677 0.97558 1.02228 1.07019 1.10720 1.11475 1.15030 1.19926 1.25749 1.28703 1.34976 1.37210 1.45797 1.54931 5.02271 5.04954 5.09106 7.31091 22.25133 22.45591 22.53148 22.54894 22.61195 22.66194 22.69869 22.75117 31.37149 41.41411 41.43507 191.54121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C C C H H H H H H H H H 0.969356 -0.553406 -0.539009 -0.710493 0.470340 -0.155759 -0.467948 -0.375259 -0.357668 -0.229496 -0.225516 -0.228415 0.279789 0.285905 0.240143 0.230014 0.235701 0.233799 0.236654 0.338201 0.323066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.969356 -0.553406 -0.539009 -0.049226 0.470340 0.124030 -0.182043 -0.135116 -0.127654 0.006205 0.008283 0.008239 0.00000 1.64464923e+00 -3.94892296e-01 1.22278590e+00 2.14297876e+02 1.07271743e+01 1.18924633e+02 -2.01285439e-01 1.61249635e+00 7.11543187e+01 -4.0585 -0.0023 -0.0016 -0.0015 1.3180 6.1180 34.5002 63.7704 81.1914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4830 63.7609 81.1785 110.4131 156.5272 183.3818 219.0698 242.5288 270.2236 299.9973 340.2111 385.3630 402.8047 423.8354 473.3789 508.9736 567.6617 614.8982 693.8024 696.5006 757.4573 793.3670 806.7330 816.7175 833.0980 850.2665 910.8983 927.6556 981.4025 989.9781 996.3990 1007.4540 1026.2296 1063.2374 1084.3875 1166.2423 1178.5971 1196.3177 1234.6800 1292.1945 1337.4037 1387.2024 1439.6257 1484.6673 1531.5713 1583.0871 1610.8718 1622.4135 3082.0858 3128.7487 3132.6871 3144.3219 3155.6915 3170.4412 3204.7952 3361.4064 3529.1863 4.6262 5.1493 5.7006 3.5881 1.7316 8.2867 6.5468 1.6880 3.2025 4.5285 6.4878 10.0970 2.7518 4.5146 4.0525 3.2584 6.2657 6.4548 1.9245 3.9570 1.5544 2.0994 3.4267 2.0660 4.7069 1.2575 4.3160 1.3909 1.3832 6.1873 1.2799 1.3109 2.1909 1.4260 1.6046 1.1720 1.0631 1.1190 2.4772 1.5010 1.2562 7.3950 2.2708 2.2661 1.0873 5.8316 5.9676 6.0592 1.0886 1.0864 1.0874 1.0919 1.0966 1.1017 1.0973 1.0414 1.1001 0.0032 0.0123 0.0221 0.0258 0.0250 0.1642 0.1851 0.0585 0.1378 0.2401 0.4424 0.8834 0.2631 0.4778 0.5350 0.4973 1.1896 1.4379 0.5458 1.1310 0.5254 0.7786 1.3140 0.8120 1.9248 0.5356 2.1100 0.7052 0.7849 3.5728 0.7487 0.7839 1.3594 0.9498 1.1117 0.9392 0.8700 0.9436 2.2250 1.4766 1.3239 8.3843 2.7728 2.9429 1.5027 8.6108 9.1237 9.3969 6.0928 6.2656 6.2875 6.3604 6.4342 6.5246 6.6401 6.9328 8.0728 1.2106 2.7490 0.2673 1.6469 32.1228 2.8648 3.4738 23.8076 5.6033 7.6788 3.2928 72.1192 0.1169 26.2903 174.4440 8.4797 18.8349 0.0351 36.4996 27.2633 97.2824 38.9679 180.3877 21.2110 27.3402 0.4197 67.7882 0.0575 1.9277 0.9429 30.4155 17.0498 3.8119 34.1793 2.7630 12.7632 2.0808 2.7739 19.4551 6.0989 9.6282 5.1826 12.5591 8.6500 20.8055 5.7722 8.8983 35.4060 0.8163 3.5082 0.5065 8.1035 31.2128 22.3134 12.5384 26.8282 22.4997 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.01 0.01 0.00 0.00 0.19 0.03 0.15 -0.11 -0.04 -0.18 -0.10 0.00 0.00 0.02 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