Gaussian 09 GINC-KIMIK2022 CBGUSER 000265630 EM64L-G09RevD.01 4-Mar-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 208.15089999999992 0 1 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22900.inp" -scrdir="/scratch/" chk=000265630.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 000265630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 6 6 7 8 8 10 10 11 11 11 12 12 13 9 11 14 20 7 7 14 9 13 8 9 10 12 15 14 16 17 13 18 19 1.745 1.8218 1.3789 0.9948 1.2145 1.2435 1.207 1.3596 1.3542 1.4516 1.4168 1.4081 1.3888 1.0952 1.4822 1.1114 1.1114 1.415 1.0891 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 9 3 3 4 7 7 9 1 1 6 8 8 12 1 1 1 14 14 16 10 10 13 6 6 12 2 2 5 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 20 13 4 8 8 9 10 10 6 8 8 12 15 15 14 16 17 16 17 17 13 18 18 12 19 19 5 11 11 101.0008 112.6157 117.6899 124.8006 120.5814 114.618 116.7074 123.7143 119.5783 122.5621 115.2709 122.1669 118.0969 119.7786 122.1246 104.2433 112.1634 112.1636 112.2048 112.2051 104.1 119.2405 120.8253 119.9343 123.2276 115.8783 120.8941 120.1294 110.2951 129.5756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 20 20 13 13 9 9 3 3 4 4 7 7 10 10 7 7 9 9 8 8 15 15 1 1 16 16 17 17 10 10 18 18 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 11 11 11 14 14 9 9 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 6 8 14 16 17 5 11 1 8 12 19 9 10 9 10 1 6 1 6 12 15 12 15 13 18 13 18 2 5 2 5 2 5 6 19 6 19 0.0012 -179.998 -179.9959 58.3753 -58.3667 0.0006 -179.9994 -179.9993 -0.0002 -0.0002 179.9995 179.9999 -0.0001 -0.0001 179.9998 -0.0005 -179.9997 179.9996 0.0004 180.0 -0.0001 -0.0001 179.9999 -0.0003 179.9995 179.9997 -0.0004 179.9988 -0.0012 -58.3999 121.6001 58.397 -121.6031 0.0005 -179.9993 -179.9993 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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= 5050 NPrTT= 25962 LenC2= 4547 LenP2D= 15243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.44D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01001 0.01010 0.01099 0.01222 0.01646 0.01788 0.01929 0.01971 0.01993 0.02056 0.02065 0.02136 0.02213 0.06392 0.06978 0.09524 0.10765 0.13766 0.15741 0.15855 0.16005 0.16046 0.18572 0.22156 0.22222 0.22956 0.24143 0.24965 0.25000 0.25002 0.25926 0.27669 0.28287 0.32457 0.32524 0.32681 0.33716 0.34208 0.34802 0.34994 0.36855 0.42453 0.42690 0.46036 0.48032 0.48929 0.49651 0.52522 0.53106 0.67216 0.74859 0.88967 1.01465 RFO step: Lambda=-4.30279718D-06. 1 2 3 0.00162169 0.00000174 0.00000000 0.00000128 0.00000050 0.00000050 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 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 3.44176 3.58799 2.64821 1.88232 2.44412 2.44929 2.35719 2.58433 2.56508 2.77879 2.70516 2.67132 2.65548 2.06615 2.86005 2.07980 2.07976 2.67472 2.06492 2.07048 1.69773 1.90760 2.08948 2.16398 2.06908 2.05012 2.14057 2.04814 2.09447 2.04899 2.14154 2.09266 2.07981 2.06282 2.14056 1.89021 1.91673 1.91728 1.93446 1.93448 1.87086 2.05640 2.11955 2.10724 2.15354 2.01747 2.11217 2.14046 1.91143 2.23130 0.00236 -3.13898 -3.14123 1.02729 -1.02621 0.00005 -3.14156 -3.14104 0.00031 0.00008 -3.14152 3.14065 -0.00083 -0.00139 3.14032 -0.00057 3.14128 3.14091 -0.00043 -3.14155 -0.00009 0.00015 -3.14157 0.00022 -3.14156 -3.14124 0.00017 -3.14107 0.00051 -1.03740 2.10417 1.03776 -2.10385 -0.00035 3.14125 3.14142 -0.00016 -0.00034 -0.00004 0.00015 -0.00009 -0.00030 0.00005 0.00038 0.00013 0.00008 0.00003 -0.00004 0.00001 0.00009 -0.00002 0.00030 0.00000 0.00000 0.00008 0.00007 -0.00006 0.00037 0.00001 -0.00009 0.00010 0.00032 -0.00042 -0.00065 0.00067 -0.00002 0.00060 -0.00067 0.00007 0.00005 0.00002 -0.00007 0.00035 -0.00009 -0.00010 -0.00005 -0.00005 -0.00006 -0.00005 0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00032 -0.00018 -0.00014 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 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 0.00008 -0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00013 -0.00012 -0.00011 -0.00017 -0.00027 -0.00017 0.00003 0.00003 -0.00061 0.00024 0.00019 -0.00004 -0.00003 -0.00010 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00025 0.00005 -0.00008 0.00030 -0.00017 -0.00012 -0.00009 0.00038 -0.00030 0.00001 -0.00027 0.00026 0.00000 0.00003 -0.00003 -0.00006 0.00000 -0.00001 0.00015 0.00015 -0.00023 0.00023 0.00002 -0.00025 -0.00011 0.00019 -0.00008 0.00002 0.00005 -0.00008 0.00006 0.00006 -0.00002 -0.00016 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00027 -0.00026 0.00021 0.00022 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00100 -0.00034 0.00031 -0.00008 -0.00046 0.00001 0.00035 0.00020 0.00001 0.00071 0.00039 -0.00009 0.00007 -0.00003 0.00079 0.00008 0.00008 0.00008 0.00017 -0.00017 0.00104 0.00018 -0.00001 -0.00050 0.00114 -0.00065 -0.00085 0.00116 -0.00030 0.00099 -0.00096 -0.00003 0.00053 0.00004 -0.00057 0.00173 -0.00005 -0.00010 -0.00017 -0.00017 -0.00128 -0.00041 0.00021 0.00021 0.00023 -0.00027 0.00004 0.00114 -0.00069 -0.00044 0.00034 0.00028 -0.00003 -0.00086 0.00078 -0.00018 0.00025 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00008 0.00015 0.00009 0.00009 0.00003 -0.00008 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00021 0.00025 0.00073 0.00119 -0.00108 -0.00062 0.00003 -0.00001 0.00003 -0.00001 -0.00142 -0.00020 0.00019 -0.00019 -0.00063 -0.00026 0.00019 0.00023 0.00005 0.00009 0.00063 0.00010 0.00003 -0.00006 0.00069 0.00006 0.00007 0.00005 0.00019 -0.00017 0.00079 0.00022 -0.00009 -0.00020 0.00098 -0.00077 -0.00094 0.00154 -0.00060 0.00100 -0.00123 0.00023 0.00053 0.00007 -0.00060 0.00166 -0.00005 -0.00011 -0.00002 -0.00001 -0.00151 -0.00019 0.00023 -0.00004 0.00012 -0.00008 -0.00004 0.00116 -0.00064 -0.00052 0.00040 0.00035 -0.00005 -0.00102 0.00091 -0.00018 0.00025 -0.00007 -0.00001 -0.00002 0.00002 -0.00027 -0.00022 0.00023 0.00029 0.00015 0.00009 0.00009 0.00003 -0.00008 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00020 0.00026 0.00079 0.00125 -0.00112 -0.00066 0.00003 -0.00001 0.00003 -0.00001 3.44034 3.58778 2.64840 1.88213 2.44348 2.44903 2.35738 2.58455 2.56513 2.77888 2.70579 2.67142 2.65551 2.06608 2.86074 2.07986 2.07983 2.67477 2.06511 2.07031 1.69852 1.90782 2.08940 2.16377 2.07006 2.04935 2.13963 2.04968 2.09387 2.04999 2.14031 2.09288 2.08034 2.06288 2.13996 1.89187 1.91669 1.91717 1.93443 1.93446 1.86935 2.05621 2.11978 2.10720 2.15366 2.01739 2.11213 2.14162 1.91080 2.23077 0.00277 -3.13863 -3.14127 1.02627 -1.02530 -0.00013 -3.14131 -3.14110 0.00030 0.00006 -3.14150 3.14038 -0.00104 -0.00115 3.14061 -0.00042 3.14137 3.14100 -0.00040 3.14155 -0.00013 0.00013 -3.14156 0.00021 -3.14156 -3.14128 0.00013 -3.14127 0.00077 -1.03661 2.10542 1.03664 -2.10451 -0.00032 3.14124 3.14145 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000669 0.000185 0.005938 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.408794e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 6 6 7 8 8 10 10 11 11 11 12 12 13 9 11 14 20 7 7 14 9 13 8 9 10 12 15 14 16 17 13 18 19 1.8213 1.8987 1.4014 0.9961 1.2934 1.2961 1.2474 1.3676 1.3574 1.4705 1.4315 1.4136 1.4052 1.0934 1.5135 1.1006 1.1006 1.4154 1.0927 1.0956 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 9 14 9 3 3 4 7 7 9 1 1 6 8 8 12 1 1 1 14 14 16 10 10 13 6 6 12 2 2 5 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 20 13 4 8 8 9 10 10 6 8 8 12 15 15 14 16 17 16 17 17 13 18 18 12 19 19 5 11 11 97.2727 109.2972 119.7186 123.9868 118.5498 117.4634 122.6456 117.3499 120.0046 117.3987 122.7009 119.9004 119.1644 118.1906 122.645 108.301 109.8207 109.8523 110.8362 110.8374 107.1922 117.8231 121.4412 120.7357 123.389 115.5925 121.0185 122.6392 109.5171 127.8438 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 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 11 11 9 9 9 20 20 13 13 9 9 3 3 4 4 7 7 10 10 7 7 9 9 8 8 15 15 1 1 16 16 17 17 10 10 18 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 9 9 11 11 11 14 14 9 9 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 6 8 14 16 17 5 11 1 8 12 19 9 10 9 10 1 6 1 6 12 15 12 15 13 18 13 18 2 5 2 5 2 5 6 19 6 0.1354 -179.8503 -179.9791 58.8597 -58.7974 0.0028 -179.9981 -179.9681 0.018 0.0044 -179.9959 179.9461 -0.0473 -0.0796 179.927 -0.0325 179.9821 179.9607 -0.0246 180.0023 -0.0052 0.0087 -179.9988 0.0126 -179.9979 -179.9796 0.01 -179.97 0.0291 -59.4388 120.5603 59.4592 -120.5418 -0.02 179.9803 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.00115 0.00278 -0.00592 -0.00389 0.00815 0.00309 -0.00913 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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0.21202 0.21059 0.20936 0.57801 0.68671 0.81002 0.29119 0.42663 0.82721 1.13231 0.85943 0.95117 0.87591 0.98893 1.20958 1.26633 0.19198 0.42410 0.51617 1.13259 0.85893 0.98212 0.90816 1.04143 1.25203 1.05779 0.23747 0.35439 0.35142 1.13267 0.85879 0.98476 0.93306 0.97688 1.28944 1.07340 0.14231 0.40767 0.38216 1.13247 0.85920 0.97682 0.83201 1.30961 1.08433 1.01267 0.43378 0.19008 0.36036 1.15971 0.83033 0.88436 0.74902 1.13015 0.95833 0.85063 0.18548 -0.08101 0.28699 1.15944 0.83056 0.89483 0.56819 0.96461 1.02560 1.00795 0.01388 0.18776 0.29633 1.17426 0.81397 0.76157 0.33278 0.94594 0.79492 0.87400 -0.28036 -0.03061 0.20855 1.17429 0.81393 0.74652 0.70621 0.92112 0.90026 0.79351 0.07449 0.11518 0.26500 1.17441 0.81406 0.76354 0.50973 0.94984 0.93938 0.72242 0.13125 0.02794 0.19737 1.17413 0.81415 0.71559 0.77933 0.85081 0.91888 0.96349 0.09752 0.11947 0.30734 1.17435 0.81415 0.75655 0.50324 0.93785 0.92389 0.77284 0.06163 -0.03649 0.24317 1.17446 0.81412 0.77465 0.50587 0.88586 0.95956 0.72620 0.14424 0.15624 0.20534 1.17457 0.81394 0.80791 0.18484 0.86969 0.87180 0.73069 0.08033 0.09405 0.15068 0.50584 0.20274 0.49502 0.19641 0.49502 0.19641 0.51285 0.23934 0.51257 0.23179 0.47069 0.14967 -1.4813 5.5584 -0.1812 5.7553 -70.8205 -96.0993 -85.9538 -8.0067 0.3406 -0.0014 13.4707 -11.8081 -1.6626 -8.0067 0.3406 -0.0014 31.8569 53.9320 16.2451 -31.6888 35.9996 3.1256 -4.1376 -4.1105 3.8811 1.3619 -2344.4627 -1130.3339 -94.8602 -62.0892 0.7249 -12.3179 13.3510 -1.5779 18.1168 -802.7213 -538.2186 -208.0688 6.6097 5.3493 37.2736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.049888 0.000000 4.515374 8.538280 0.000000 2.693608 6.697084 2.286236 0.000000 2.988955 2.324946 7.327302 5.186106 0.000000 2.734913 4.971114 4.800622 4.206436 5.117951 0.000000 3.222188 7.247735 1.293372 1.296109 6.062335 3.784426 0.000000 2.860675 6.571839 2.377600 2.366454 5.848739 2.423065 1.470470 0.000000 1.821299 5.172905 3.696854 2.840966 4.686168 1.367566 2.546083 1.431510 0.000000 4.165220 7.572286 2.740647 3.629419 7.121860 2.820395 2.463840 1.413600 2.464010 0.000000 1.898682 2.381513 6.228267 4.582756 2.482538 2.772957 4.950916 4.192054 2.792428 5.212216 0.000000 4.634566 7.411940 4.145802 4.795350 7.401836 2.441401 3.756566 2.430832 2.814270 1.405221 5.182667 0.000000 4.012865 6.179552 4.958486 4.974014 6.472890 1.357384 4.224936 2.754775 2.356528 2.415503 4.093609 1.415398 0.000000 2.774936 1.401372 7.290121 5.352146 1.247373 4.285143 5.997062 5.484070 4.159819 6.620092 1.513474 6.682130 5.606115 0.000000 5.017768 8.603298 2.352497 3.917006 8.004997 3.912943 2.628081 2.157307 3.443224 1.093358 6.228991 2.197193 3.431004 7.594053 0.000000 2.496676 2.655711 6.470562 5.023942 3.191982 2.624428 5.238107 4.328999 2.943374 5.187308 1.100583 4.989763 3.820256 2.164915 6.230221 0.000000 2.497096 2.655876 6.473439 5.025756 3.191892 2.621864 5.240348 4.330255 2.943256 5.188366 1.100563 4.989658 3.818457 2.164915 6.231830 1.771600 0.000000 5.725633 8.353096 4.813379 5.770381 8.463912 3.420322 4.645771 3.433908 3.906209 2.184161 6.191138 1.092708 2.185921 7.700677 2.565022 5.935538 5.935431 0.000000 4.811885 6.304541 6.037515 6.036591 6.966682 2.080335 5.319866 3.849464 3.320769 3.421673 4.497288 2.191364 1.095648 5.966560 4.364382 4.094652 4.091648 2.538463 0.000000 4.743981 0.996080 9.259330 7.298737 2.405839 5.929382 7.966164 7.404064 6.035450 8.468109 3.255983 8.370294 7.160022 1.969417 9.478129 3.573031 3.573142 9.327056 7.300505 0.000000 1.1037989 0.3524700 0.2676072 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= 152 152 152 152 152 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= 5050 NPrTT= 25962 LenC2= 4495 LenP2D= 14946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.57D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1077.39803226634 -1076.81513032088 0.582901945457 -1074.93492331803 1.880207002851 -1077.49569385035 -2.560770532320 -1077.69613245734 -0.200438606988 -1077.65647147625 0.039660981087 -1077.73721337307 -0.080741896821 -1077.77116015692 -0.033946783852 -1077.77186727845 -0.000707121532 -1077.77218976762 -0.000322489165 -1077.77220369041 -0.000013922788 -1077.77220719322 -0.000003502810 -1077.77220907927 -0.000001886049 -1077.77221073713 -0.000001657862 -1077.77215039455 0.000060342576 -1077.77215046405 -0.000000069496 -1077.77215043832 0.000000025732 -1077.77215057511 -0.000000136794 -1077.77215058359 -0.000000008482 -1077.77215058465 -0.000000001052 -1077.77215058495 -0.000000000306 -1077.77215058498 -0.000000000025 -1077.77215058499 -0.000000000009 -1077.77215058 23 1.075091350506e+03 -4.509567479685e+03 1.371141818946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82788049e-01 2.18684679e+00 -7.13049606e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.043175691 -0.007693615 0.000218929 0.016057901 0.024582495 -0.000824410 -0.091462785 -0.048879757 0.001688658 0.039180627 -0.057847447 0.001871813 -0.002690579 -0.069149139 0.002274286 0.004518775 0.005788784 -0.000197917 -0.001723803 0.063415024 -0.002084938 -0.004470284 0.014152801 -0.000479798 -0.011258864 0.003524297 -0.000087319 -0.005012227 -0.019018377 0.000634815 -0.001587964 0.040061928 -0.001318502 -0.003199220 0.014360010 -0.000476216 0.001793654 0.004438895 -0.000150557 0.016052760 0.046159534 -0.001534562 0.001010777 -0.000565804 0.000019607 0.002827664 -0.004737698 -0.002524658 0.002820723 -0.004570551 0.002824852 -0.002108574 0.001894164 -0.000059637 -0.000325803 -0.002876198 0.000096572 -0.003598469 -0.003039346 0.000108982 0.091462785 0.023239900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.81965038500 -1077.81976247544 -0.000112090436 -1077.81953109715 0.000231378289 -1077.81976673806 -0.000235640915 -1077.81978647274 -0.000019734673 -1077.81986602810 -0.000079555359 -1077.81986564185 0.000000386250 -1077.81986612685 -0.000000485003 -1077.81986602068 0.000000106170 -1077.81986624360 -0.000000222916 -1077.81986628621 -0.000000042620 -1077.81986628653 -0.000000000312 -1077.81986628660 -0.000000000072 -1077.81986628657 0.000000000034 -1077.81986628657 -0.000000000001 -1077.81986629 15 1.073871163960e+03 -4.438659987177e+03 1.336476824301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.13723 0.00035 -0.21152 0.05139 0.00335 -0.00070 0.09829 -0.22096 0.00187 -0.02897 0.00127 -0.14310 0.27330 -0.00035 -0.48756 -0.25373 0.00192 0.01484 0.69878 -1.18558 0.22768 -0.12207 0.00092 -0.81226 0.68347 0.97566 0.41679 0.18514 -0.26830 -0.30544 0.68892 -0.01914 -0.03405 0.39780 -0.26994 -0.50264 -0.16175 -0.05062 0.06032 -0.11672 0.12855 0.24149 0.07434 -0.00010 -0.00120 -0.10360 -0.05190 -0.00916 0.01902 0.00584 0.00844 -0.08379 0.00628 -0.00615 -0.00134 0.00110 -0.01287 0.00122 0.00811 0.00211 -0.01077 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74117 1.22715 0.98028 1.00537 1.11077 0.86220 1.78739 1.79555 1.80889 0.21243 0.21096 0.20920 0.55902 0.66769 0.83239 0.28136 0.46069 0.86004 1.13238 0.85937 0.95526 0.89015 0.99798 1.17761 1.26665 0.20980 0.40861 0.51504 1.13277 0.85882 0.99095 0.93454 0.90919 1.32407 1.05164 0.20560 0.42777 0.37481 1.13279 0.85878 0.99389 0.93960 1.04860 1.18553 1.04301 0.25717 0.35135 0.37444 1.13257 0.85913 0.98099 0.85301 1.29673 1.06365 1.00793 0.43042 0.21753 0.37099 1.15971 0.83035 0.88253 0.75191 1.14384 0.94355 0.85208 0.22189 -0.10093 0.29966 1.15964 0.83048 0.89168 0.65395 0.94479 0.99604 0.97407 0.04141 0.17256 0.31321 1.17434 0.81397 0.76257 0.36780 0.93069 0.79043 0.86433 -0.29287 -0.05687 0.21192 1.17441 0.81399 0.74306 0.71294 0.89764 0.87775 0.77849 0.07505 0.11634 0.25518 1.17443 0.81405 0.76502 0.52491 0.95585 0.93173 0.71412 0.14056 0.01096 0.20106 1.17425 0.81415 0.71931 0.79926 0.81515 0.88617 0.97743 0.08730 0.12935 0.29051 1.17438 0.81416 0.75623 0.51816 0.93187 0.92418 0.76618 0.04248 -0.00432 0.24269 1.17446 0.81414 0.77484 0.50087 0.89353 0.95091 0.72752 0.14436 0.15258 0.20592 1.17467 0.81394 0.80767 0.23188 0.87331 0.83557 0.71359 0.09398 0.07513 0.16297 0.50401 0.19627 0.49912 0.18639 0.49908 0.18626 0.51082 0.24110 0.51439 0.22825 0.47082 0.14285 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 O O N N C C C C C C C H H H H H H 0.387442 -0.412836 -0.210148 -0.185152 -0.212945 0.015402 0.022156 0.433700 -0.444851 -0.232695 -0.692882 -0.165995 -0.339136 0.217280 0.299724 0.314492 0.314662 0.248087 0.257367 0.386329 0.00000 -1.00383312e-01 2.57756059e+00 -8.21780044e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2551 6.5515 -0.2089 6.5598 -73.9006 -96.5279 -86.5322 -6.9478 0.2567 -0.0770 11.7530 -10.8743 -0.8787 -6.9478 0.2567 -0.0770 59.2238 66.9035 16.0521 -25.8776 66.3141 2.3952 -3.1809 0.3970 3.8093 1.0342 -2674.2561 -1172.1349 -95.7902 -63.1666 -0.1253 -130.2466 13.3743 1.7646 17.9304 -886.9832 -588.3063 -214.0151 5.7522 6.9135 4.7718 0 -1077.8198663 3.239E-9 1.749E-4 8.7380391,-8.084774,-0.6532651,-5.1654952,0.190881,-0.0572822 C01 [X(C7H6N2O4S1)] -0.1003833 2.5775606 -0.082178 @ -0.000577657 0.000177764 -0.000011445 0.000045764 0.000196824 -0.000009264 0.000313777 0.000000296 0.000020021 0.000170691 0.000136981 0.000016337 -0.000099446 -0.000407213 0.000007167 -0.000051095 0.000155631 -0.000007087 -0.000276490 -0.000217141 -0.000043018 -0.000306206 -0.000174712 0.000019203 0.000528701 -0.000117083 0.000007360 0.000219651 0.000062139 -0.000001855 -0.000149225 -0.000370329 0.000014592 -0.000109933 0.000062567 -0.000002310 -0.000010865 0.000039971 -0.000000844 0.000470683 0.000209684 0.000006036 0.000006005 0.000042538 -0.000000030 -0.000017815 0.000080829 -0.000068803 -0.000022414 0.000081695 0.000059011 -0.000046771 0.000053735 -0.000003072 -0.000011211 -0.000061917 0.000001083 -0.000076145 0.000047739 -0.000003081 208.15089999999992 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265630 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23388.inp" -scrdir="/scratch/" chk=000265630-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 000265630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000566 0.000173 0.014161 0.004745 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.307597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.4921431356 160 372 160 55 55 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 0 208.15089999999992 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.049887 0.000000 4.515374 8.538280 0.000000 2.693608 6.697083 2.286236 0.000000 2.988955 2.324946 7.327302 5.186106 0.000000 2.734913 4.971113 4.800622 4.206436 5.117951 0.000000 3.222188 7.247734 1.293372 1.296109 6.062336 3.784426 0.000000 2.860676 6.571839 2.377599 2.366454 5.848740 2.423066 1.470470 0.000000 1.821300 5.172904 3.696853 2.840966 4.686168 1.367567 2.546083 1.431510 0.000000 4.165220 7.572286 2.740647 3.629419 7.121861 2.820395 2.463840 1.413599 2.464010 0.000000 1.898681 2.381513 6.228266 4.582755 2.482538 2.772957 4.950916 4.192054 2.792427 5.212216 0.000000 4.634567 7.411940 4.145802 4.795350 7.401837 2.441401 3.756566 2.430832 2.814270 1.405221 5.182667 0.000000 4.012865 6.179551 4.958486 4.974014 6.472890 1.357384 4.224936 2.754775 2.356528 2.415503 4.093609 1.415399 0.000000 2.774936 1.401372 7.290121 5.352145 1.247373 4.285142 5.997062 5.484070 4.159819 6.620092 1.513473 6.682130 5.606115 0.000000 5.017769 8.603298 2.352497 3.917006 8.004998 3.912944 2.628082 2.157307 3.443224 1.093359 6.228992 2.197193 3.431004 7.594053 0.000000 2.496676 2.655710 6.470562 5.023942 3.191982 2.624429 5.238107 4.329000 2.943375 5.187308 1.100583 4.989763 3.820256 2.164915 6.230222 0.000000 2.497096 2.655876 6.473438 5.025756 3.191893 2.621864 5.240348 4.330256 2.943256 5.188366 1.100564 4.989658 3.818456 2.164915 6.231830 1.771600 0.000000 5.725633 8.353095 4.813379 5.770381 8.463912 3.420322 4.645771 3.433907 3.906208 2.184160 6.191137 1.092707 2.185921 7.700676 2.565022 5.935538 5.935431 0.000000 4.811885 6.304540 6.037515 6.036590 6.966682 2.080335 5.319866 3.849464 3.320769 3.421673 4.497288 2.191364 1.095648 5.966560 4.364383 4.094652 4.091648 2.538462 0.000000 4.743980 0.996080 9.259329 7.298737 2.405839 5.929382 7.966163 7.404065 6.035450 8.468109 3.255983 8.370294 7.160022 1.969417 9.478129 3.573030 3.573142 9.327056 7.300505 0.000000 C7H6N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:12,10,13,11,8,14,9,6,7,2,5,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3CC3C3C3HHHHHH/rB:;;;;;s3s4;s7;s1s6s8;s8;s1;s10;s6s12;s2s5s11;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.1037990 0.3524701 0.2676072 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= 5050 NPrTT= 25962 LenC2= 4495 LenP2D= 14946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.57D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1077.41847221619 -1076.72682134998 0.691650866206 -1074.92827674428 1.798544605703 -1077.49443712925 -2.566160384974 -1077.67244763976 -0.178010510502 -1077.63208076050 0.040366879254 -1077.77678989749 -0.144709136991 -1077.81626252529 -0.039472627800 -1077.81895788999 -0.002695364701 -1077.81982005759 -0.000862167595 -1077.81984306953 -0.000023011937 -1077.81985143513 -0.000008365601 -1077.81985592015 -0.000004485019 -1077.81986061124 -0.000004691095 -1077.81985537839 0.000005232855 -1077.81985495575 0.000000422640 -1077.81985546073 -0.000000504987 -1077.81985538013 0.000000080604 -1077.81985558930 -0.000000209171 -1077.81985560035 -0.000000011052 -1077.81985560064 -0.000000000283 -1077.81985560075 -0.000000000116 -1077.81985560076 -0.000000000008 -1077.81985560 23 1.073871098664e+03 -4.438659698990e+03 1.336476601590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 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= 9.17D-15 1.59D-09 XBig12= 6.78D+02 1.76D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 9.57D+02 1.04D+01. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 3.11D+00 1.93D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 3.74D-03 8.16D-03. 56 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 1.19D-06 1.31D-04. 18 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 9.14D-11 1.24D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 1.58D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.350 -1.618 146.101 -0.055 0.017 49.498 429.309 -3.627 351.790 -0.323 0.110 74.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737S Sun Mar 4 23:02:16 2018 -88.12958 -18.82673 -18.81220 -18.80803 -18.78574 -14.22044 -14.04160 -10.05991 -10.01433 -9.99979 -9.98187 -9.96609 -9.95460 -9.95324 -7.72927 -5.75244 -5.74686 -5.73936 -1.11833 -1.03449 -0.96351 -0.95559 -0.91586 -0.79852 -0.77728 -0.73787 -0.68805 -0.65584 -0.60309 -0.57838 -0.55700 -0.50622 -0.49007 -0.48013 -0.48008 -0.46481 -0.44576 -0.44441 -0.42549 -0.42037 -0.40071 -0.39473 -0.37739 -0.36895 -0.35263 -0.32335 -0.30707 -0.29629 -0.29265 -0.27623 -0.26827 -0.25671 -0.24784 -0.23927 -0.22895 -0.15006 -0.09406 -0.07286 -0.06672 -0.02053 -0.00137 0.03834 0.05053 0.05626 0.09312 0.09788 0.09977 0.11743 0.13755 0.14024 0.16063 0.16983 0.17190 0.19386 0.20537 0.22144 0.22627 0.23169 0.23650 0.25531 0.26722 0.28567 0.29747 0.29751 0.30957 0.31904 0.32230 0.33001 0.34409 0.35616 0.36333 0.36855 0.38174 0.41385 0.43088 0.43221 0.47283 0.47407 0.48286 0.51228 0.52102 0.54181 0.55289 0.55879 0.56571 0.58945 0.60286 0.60964 0.61912 0.64166 0.64493 0.65857 0.67725 0.69674 0.72038 0.72605 0.78278 0.78517 0.78544 0.80841 0.82892 0.85087 0.87465 0.89295 0.91901 0.94419 0.98241 0.99389 1.01365 1.05815 1.07373 1.09876 1.12476 1.20869 1.28048 1.32136 1.35885 1.43034 1.53756 1.55367 1.63985 1.73642 5.09550 5.15372 5.28653 7.41750 22.26610 22.37896 22.45685 22.54013 22.58369 22.61549 22.68157 31.33724 31.49444 41.43102 41.44098 41.49832 41.54219 191.67137 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 O O N N C C C C C C C H H H H H H 0.387395 -0.412835 -0.210138 -0.185145 -0.212940 0.015469 0.022151 0.433699 -0.444889 -0.232654 -0.692854 -0.165973 -0.339190 0.217265 0.299705 0.314486 0.314657 0.248098 0.257357 0.386334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O N N C C C C C C C 0.387395 -0.026501 -0.210138 -0.185145 -0.212940 0.015469 0.022151 0.433699 -0.444889 0.067051 -0.063711 0.082125 -0.081832 0.217265 0.00000 3.04274796e-02 2.58070292e+00 2.32539091e-03 1.91349997e+02 -1.61827355e+00 1.46100910e+02 -5.53758730e-02 1.71325765e-02 4.94980285e+01 -8.1106 -7.3545 -2.4209 -0.0012 -0.0002 0.0016 11.6758 34.1062 64.5810 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 10.6842 34.0920 64.5785 83.8177 111.4964 135.0300 181.3510 199.0897 223.0451 295.6463 351.8424 398.0876 435.1943 456.3194 490.3827 501.0886 524.0185 565.0304 632.6532 632.7657 674.8480 700.8331 733.3839 741.8709 800.1972 819.5207 873.1483 889.5110 958.6436 996.7017 1017.6042 1047.1292 1048.8290 1114.8648 1132.7556 1142.1091 1200.2551 1219.8802 1222.2905 1317.7196 1325.7867 1352.7285 1393.3503 1400.7718 1415.9695 1539.2373 1569.7727 1671.1345 3058.6925 3124.8479 3142.6745 3172.2836 3189.9335 3512.7659 11.9528 9.2823 4.7641 8.8697 5.5001 4.3141 9.5317 10.6195 5.9885 8.8086 11.1072 10.9581 4.9252 12.2101 3.2192 1.8967 8.6059 4.6665 7.7011 1.3628 7.8142 9.3483 6.7904 3.5229 9.3593 1.5076 5.0114 1.7930 1.4046 1.3683 5.6755 2.4040 2.7216 2.2121 1.1472 1.9844 4.0900 2.1855 1.4271 2.7718 4.3746 6.4053 2.2784 1.1118 2.1392 6.1988 6.5636 8.8775 1.0587 1.1035 1.0905 1.0908 1.0998 1.0640 0.0008 0.0064 0.0117 0.0367 0.0403 0.0463 0.1847 0.2480 0.1755 0.4536 0.8101 1.0232 0.5496 1.4980 0.4561 0.2806 1.3923 0.8778 1.8161 0.3215 2.0968 2.7053 2.1518 1.1424 3.5309 0.5966 2.2511 0.8359 0.7606 0.8009 3.4627 1.5530 1.7639 1.6199 0.8673 1.5251 3.4715 1.9162 1.2562 2.8357 4.5304 6.9058 2.6061 1.2853 2.5271 8.6530 9.5294 14.6072 5.8358 6.3489 6.3455 6.4677 6.5938 7.7359 0.3486 0.0610 0.0968 0.5483 4.4792 1.8993 1.5155 9.0503 0.0149 3.5449 5.2331 22.3118 0.8127 0.3484 0.6897 39.3314 6.3830 52.9736 7.8294 140.9584 4.6583 15.6571 1.7670 23.8453 21.2777 40.3669 9.1125 8.6437 0.1013 1.9351 4.5681 368.1242 53.7502 16.5933 0.0675 17.6828 176.3818 80.2311 4.9260 116.1548 15.5891 54.5450 121.9142 17.1728 77.4453 80.7907 77.3146 181.0429 7.8603 0.1475 12.7106 5.0010 8.3277 30.6301 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.59 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.04 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