Gaussian 09 GINC-KIMIK2073 CBGUSER 000233106 EM64L-G09RevD.01 14-Dec-2017 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 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8243.inp" -scrdir="/scratch/" chk=000233106.chk nprocshared=4 mem=3GB #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 000233106 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 13 20 6 7 9 11 8 14 10 12 10 15 16 17 18 19 21 22 23 24 25 26 1.4532 1.4535 1.729 1.7239 1.482 1.0283 1.4007 1.4037 1.4116 1.4889 1.3961 1.098 1.4101 1.4934 1.3893 1.0889 1.0907 1.0968 1.1028 1.1099 1.0986 1.0991 1.0999 1.1024 1.1058 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 13 1 1 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 17 17 18 8 8 8 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 13 20 20 6 7 7 9 11 11 8 14 14 10 12 12 10 15 15 9 16 16 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 119.0742 108.2654 108.783 103.9078 111.4195 104.226 115.6467 115.8685 111.493 122.095 117.5268 120.375 118.8185 121.6863 119.4948 120.716 119.4391 119.8435 118.9182 121.0838 119.9977 120.6405 119.5019 119.8575 120.5309 119.5576 119.9113 113.3017 111.3393 111.9772 107.0568 106.4909 106.2476 112.71 111.4976 111.234 106.9424 106.7806 107.3686 110.1618 113.6133 109.6472 108.2011 107.0189 107.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 20 20 20 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 14 14 7 7 12 12 7 7 7 10 10 10 6 6 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 13 20 13 20 13 20 6 7 6 7 6 7 24 25 26 24 25 26 9 11 9 11 8 14 8 14 10 15 10 15 17 18 19 17 18 19 10 12 10 12 9 16 9 16 21 22 23 21 22 23 8 16 8 16 -28.6122 104.5839 -156.1226 -22.9265 87.0758 -139.7281 -176.6203 2.7345 -43.4025 135.9522 68.0552 -112.59 176.1918 54.6135 -66.2821 41.0205 -80.5578 158.5467 179.6833 -0.5552 0.3465 -179.892 -179.6253 -0.0547 -0.2589 179.3117 -0.2127 179.9073 -179.9795 0.1405 169.6433 -69.6169 49.1719 -10.5968 110.143 -131.0682 0.0297 179.7986 -179.5392 0.2298 0.1053 179.9798 -179.6663 0.2083 1.9687 122.2575 -117.9245 -178.2648 -57.976 61.842 -0.0128 -179.8869 179.8668 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5544 LenP2D= 18476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00417 0.00841 0.00910 0.01329 0.01547 0.01605 0.01809 0.01850 0.02014 0.02072 0.02090 0.02107 0.02118 0.02205 0.06939 0.07180 0.07263 0.07306 0.07429 0.07612 0.09800 0.10654 0.10868 0.12384 0.13188 0.15782 0.15883 0.15997 0.15999 0.16000 0.16001 0.16004 0.16012 0.16056 0.16105 0.16492 0.17278 0.18812 0.22237 0.22533 0.23872 0.24509 0.25002 0.25102 0.25775 0.26495 0.28332 0.32351 0.32680 0.33112 0.33229 0.33366 0.33458 0.33486 0.33709 0.33799 0.33870 0.33941 0.34201 0.34727 0.34956 0.35169 0.41158 0.41576 0.43132 0.44876 0.45234 0.45981 0.48659 0.56645 0.94379 RFO step: Lambda=-1.31888349D-07. 1 2 3 0.00114164 0.00000145 0.00000000 0.00000140 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.09011 3.07918 3.56563 3.58453 2.81108 1.96542 2.67092 2.65532 2.68601 2.86194 2.67584 2.07080 2.68179 2.86844 2.66618 2.07119 2.07284 2.08307 2.08860 2.08679 2.08381 2.08976 2.09031 2.08823 2.09296 2.08377 2.09760 1.93010 1.86556 1.81474 1.95579 1.77311 1.96148 1.78938 1.96914 2.10213 1.99842 2.18211 1.99881 2.16654 2.11783 2.08108 2.08132 2.12075 2.05160 2.11458 2.11697 2.13069 2.06385 2.08865 2.12202 2.08026 2.08089 1.93031 1.92849 1.93798 1.90186 1.90286 1.86066 1.94674 1.94287 1.93895 1.88291 1.87931 1.86974 1.86649 1.99611 1.90734 1.90735 1.88250 1.90082 -0.44367 1.67540 -2.71803 -0.59896 1.53193 -2.63218 -3.11402 -0.00533 -0.78179 2.32690 1.14567 -2.02883 3.06644 0.95234 -1.18340 1.05362 -1.06048 3.08696 3.11638 -0.02899 0.01135 -3.13402 -3.11617 0.01620 -0.00922 3.12315 -0.00579 3.13707 3.13947 -0.00086 -3.10667 -0.99930 1.06157 0.03090 2.13827 -2.08405 0.00096 3.13518 -3.13119 0.00303 0.00409 -3.14148 -3.13011 0.00749 0.05853 2.16267 -2.03834 -3.09071 -0.98657 1.09561 -0.00155 -3.13915 3.13876 0.00116 0.00009 0.00009 -0.00016 -0.00008 0.00008 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00019 -0.00086 0.00030 0.00043 0.00005 -0.00003 0.00000 0.00006 -0.00011 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00006 -0.00003 -0.00005 0.00000 0.00017 -0.00010 -0.00021 0.00003 0.00013 0.00038 0.00024 -0.00008 -0.00007 -0.00004 0.00011 -0.00006 0.00003 0.00003 -0.00007 0.00002 0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00006 0.00003 0.00003 0.00016 0.00003 -0.00002 -0.00007 -0.00013 0.00004 0.00003 0.00002 -0.00002 -0.00005 -0.00003 -0.00024 -0.00029 -0.00005 0.00024 0.00025 0.00012 -0.00008 0.00016 -0.00005 0.00019 -0.00006 0.00018 -0.00004 -0.00012 -0.00009 -0.00018 -0.00025 -0.00034 -0.00057 -0.00052 -0.00043 -0.00107 -0.00102 -0.00093 -0.00002 0.00000 0.00008 0.00010 0.00017 0.00004 0.00008 -0.00005 -0.00013 -0.00007 -0.00015 -0.00009 0.00127 0.00136 0.00132 0.00129 0.00138 0.00134 -0.00018 -0.00016 -0.00005 -0.00003 0.00013 0.00010 0.00011 0.00008 0.00091 0.00094 0.00094 0.00094 0.00096 0.00096 0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00001 -0.00028 -0.00029 0.00005 -0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00014 -0.00011 0.00001 -0.00015 0.00003 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00000 -0.00003 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00008 0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00009 0.00012 0.00000 0.00004 -0.00024 -0.00040 -0.00032 -0.00048 -0.00026 -0.00041 0.00014 -0.00005 0.00005 -0.00014 0.00018 -0.00002 0.00072 0.00062 0.00065 0.00084 0.00074 0.00076 -0.00026 0.00016 -0.00005 0.00037 -0.00001 0.00031 -0.00021 0.00011 0.00021 0.00001 -0.00020 -0.00040 0.00124 0.00129 0.00132 0.00168 0.00174 0.00176 0.00030 0.00006 -0.00002 -0.00026 -0.00015 -0.00008 0.00009 0.00016 0.00148 0.00154 0.00153 0.00123 0.00129 0.00128 -0.00011 -0.00018 0.00009 0.00002 0.00019 0.00019 -0.00115 0.00001 0.00047 0.00001 0.00000 0.00003 0.00004 -0.00008 -0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00005 0.00002 0.00000 0.00003 -0.00008 -0.00007 -0.00004 0.00000 0.00014 -0.00010 -0.00007 -0.00008 0.00015 0.00023 0.00027 -0.00016 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00006 0.00002 -0.00005 0.00004 0.00003 0.00018 -0.00005 0.00001 -0.00009 -0.00008 0.00004 0.00005 -0.00003 0.00002 -0.00007 -0.00001 -0.00028 -0.00031 -0.00014 0.00036 0.00024 0.00016 -0.00033 -0.00024 -0.00037 -0.00028 -0.00032 -0.00023 0.00010 -0.00018 -0.00004 -0.00032 -0.00008 -0.00035 0.00015 0.00010 0.00021 -0.00023 -0.00029 -0.00017 -0.00028 0.00016 0.00003 0.00047 0.00016 0.00035 -0.00013 0.00006 0.00008 -0.00006 -0.00035 -0.00049 0.00251 0.00265 0.00264 0.00297 0.00312 0.00311 0.00012 -0.00010 -0.00007 -0.00029 -0.00002 0.00002 0.00020 0.00024 0.00239 0.00248 0.00247 0.00216 0.00225 0.00225 -0.00008 -0.00012 0.00006 0.00002 3.09030 3.07937 3.56449 3.58454 2.81155 1.96543 2.67092 2.65535 2.68605 2.86187 2.67581 2.07080 2.68184 2.86842 2.66615 2.07120 2.07285 2.08309 2.08858 2.08683 2.08383 2.08975 2.09034 2.08815 2.09289 2.08373 2.09760 1.93024 1.86546 1.81467 1.95571 1.77326 1.96171 1.78965 1.96898 2.10210 1.99841 2.18214 1.99878 2.16657 2.11783 2.08107 2.08129 2.12079 2.05159 2.11463 2.11694 2.13069 2.06379 2.08870 2.12204 2.08021 2.08093 1.93034 1.92867 1.93793 1.90187 1.90276 1.86059 1.94678 1.94292 1.93891 1.88293 1.87924 1.86973 1.86621 1.99580 1.90720 1.90771 1.88275 1.90098 -0.44400 1.67516 -2.71840 -0.59924 1.53161 -2.63241 -3.11392 -0.00550 -0.78184 2.32657 1.14559 -2.02918 3.06660 0.95244 -1.18319 1.05339 -1.06076 3.08679 3.11610 -0.02883 0.01138 -3.13355 -3.11601 0.01655 -0.00935 3.12320 -0.00571 3.13701 3.13912 -0.00135 -3.10416 -0.99665 1.06421 0.03387 2.14139 -2.08094 0.00108 3.13508 -3.13126 0.00274 0.00407 -3.14146 -3.12992 0.00773 0.06092 2.16515 -2.03586 -3.08855 -0.98432 1.09785 -0.00163 -3.13928 3.13882 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000022 0.005076 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268400e-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 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 13 20 6 7 9 11 8 14 10 12 10 15 16 17 18 19 21 22 23 24 25 26 1.6352 1.6294 1.8869 1.8969 1.4876 1.0401 1.4134 1.4051 1.4214 1.5145 1.416 1.0958 1.4191 1.5179 1.4109 1.096 1.0969 1.1023 1.1052 1.1043 1.1027 1.1059 1.1061 1.105 1.1075 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 13 1 1 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 17 17 18 8 8 8 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 13 20 20 6 7 7 9 11 11 8 14 14 10 12 12 10 15 15 9 16 16 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 120.1834 110.5866 106.8887 103.9769 112.0584 101.5918 112.3848 102.5241 112.8232 120.4434 114.5009 125.026 114.5232 124.1338 121.3426 119.237 119.2506 121.5102 117.5483 121.1568 121.2936 122.0797 118.2496 119.6706 121.5828 119.1903 119.2265 110.5988 110.4941 111.0379 108.9685 109.0257 106.6082 111.5401 111.3182 111.0934 107.8829 107.6765 107.1283 106.9422 114.3689 109.2825 109.283 107.8595 108.9088 -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|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 20 20 20 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 14 14 7 7 12 12 7 7 7 10 10 10 6 6 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 13 20 13 20 13 20 6 7 6 7 6 7 24 25 26 24 25 26 9 11 9 11 8 14 8 14 10 15 10 15 17 18 19 17 18 19 10 12 10 12 9 16 9 16 21 22 23 21 22 23 8 16 8 -25.4203 95.9935 -155.7316 -34.3179 87.7732 -150.813 -178.4199 -0.3052 -44.7934 133.3213 65.642 -116.2433 175.6943 54.5653 -67.8039 60.3682 -60.7609 176.87 178.5554 -1.6611 0.6504 -179.5661 -178.5435 0.9279 -0.5284 178.943 -0.3316 179.7408 179.8783 -0.0493 -177.9991 -57.2557 60.8234 1.7703 122.5136 -119.4072 0.055 179.6326 -179.404 0.1736 0.2346 -179.9937 -179.3424 0.4293 3.3536 123.9119 -116.7881 -177.0847 -56.5263 62.7736 -0.0887 -179.8603 179.8379 -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|-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 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453179 0.000000 1.453455 2.505395 0.000000 1.728960 2.583788 2.511946 0.000000 1.723909 2.587823 2.629537 2.725087 0.000000 2.738538 3.896193 3.146305 3.331645 1.400660 0.000000 2.679363 2.844255 3.772465 3.713122 1.403703 2.433227 0.000000 3.991973 4.235154 4.960284 4.883948 2.433385 2.825069 1.396078 0.000000 4.032069 5.003445 4.505467 4.601930 2.420903 1.411641 2.791046 2.430812 0.000000 4.517825 5.137542 5.247433 5.239601 2.795055 2.433506 2.416852 1.410070 1.389306 0.000000 3.104754 4.513930 2.955938 3.312026 2.523799 1.488913 3.808830 4.313787 2.505837 3.787443 0.000000 5.188458 5.093758 6.236104 6.094622 3.807465 4.318398 2.516354 1.493383 3.793938 2.514780 5.807011 0.000000 2.720974 2.904770 3.823556 1.482005 3.486575 4.282170 4.022427 5.134675 5.341040 5.698979 4.552802 6.098355 0.000000 2.799260 2.378349 4.005199 3.888897 2.165852 3.422908 1.097965 2.163365 3.888967 3.415878 4.687701 2.733069 3.948704 0.000000 4.903067 5.990294 5.187508 5.320700 3.407440 2.166199 3.879958 3.416369 1.088915 2.149935 2.703459 4.663635 6.131291 4.977877 0.000000 5.608431 6.190599 6.310165 6.285360 3.885777 3.420829 3.404924 2.166877 2.152006 1.090723 4.657023 2.716703 6.681978 4.316894 2.475316 0.000000 4.187374 5.582647 3.924729 4.357273 3.444580 2.170682 4.599566 4.841807 2.635160 4.019955 1.096816 6.305693 5.560957 5.565637 2.374368 4.697287 0.000000 3.177707 4.590547 3.176157 2.784765 2.918644 2.151309 4.220170 4.829681 3.180816 4.395086 1.102832 6.299295 3.962982 5.007461 3.370711 5.268895 1.768854 0.000000 2.894713 4.297152 2.245824 3.366834 2.800971 2.164626 4.145904 4.847802 3.314654 4.499396 1.109894 6.316805 4.774030 4.882064 3.578974 5.414226 1.768048 1.770040 0.000000 2.366008 3.215013 2.612957 1.028266 3.574105 4.010265 4.668087 5.845793 5.339024 6.116040 3.628124 7.092094 2.090537 4.835038 5.948057 7.159139 4.605629 2.979223 3.492000 0.000000 5.137223 4.736863 6.272434 6.082576 4.045896 4.855189 2.644859 2.168863 4.598362 3.445285 6.324315 1.098619 5.929295 2.395143 5.556653 3.789773 6.958679 6.749260 6.726905 7.081748 0.000000 5.888551 5.845417 7.012685 6.552791 4.463416 4.830214 3.260222 2.154379 4.143157 2.824660 6.290261 1.099139 6.403995 3.520095 4.891305 2.750269 6.720475 6.675988 6.940130 7.568230 1.766026 0.000000 5.850827 5.775528 6.736481 6.924508 4.440809 4.821644 3.233268 2.151700 4.153953 2.846711 6.281087 1.099909 7.061083 3.475794 4.910524 2.795736 6.671619 6.914828 6.723574 7.889959 1.764795 1.771919 0.000000 3.678668 3.965647 4.600645 2.130218 4.411387 5.000121 5.015558 6.031773 6.020168 6.468604 5.062568 6.999694 1.102393 5.007094 6.694957 7.403790 5.986596 4.275644 5.339611 2.346087 6.874222 7.196174 7.992799 0.000000 2.961983 2.612584 4.061486 2.175335 3.985709 5.007674 4.324645 5.537295 6.087483 6.309336 5.367907 6.341897 1.105821 3.968100 6.961869 7.306532 6.424243 4.887205 5.438621 2.630926 5.985034 6.720520 7.287908 1.788758 0.000000 2.995988 3.133934 4.296441 2.125337 3.205991 3.996245 3.458359 4.392464 4.824314 4.991211 4.560511 5.255095 1.104522 3.434996 5.650778 5.904575 5.511247 4.065794 4.982907 2.970431 5.123400 5.444564 6.272437 1.774261 1.787791 0.000000 1.0977011 0.5473547 0.4527480 -9.93772 -9.92991 -9.92784 -9.92307 -9.91945 -9.91783 -9.89865 -9.88595 -7.92793 -5.94767 -5.94501 -5.94338 -1.08683 -0.96076 -0.84486 -0.81541 -0.74605 -0.72276 -0.66695 -0.65567 -0.62134 -0.59678 -0.55988 -0.54242 -0.49565 -0.46037 -0.45146 -0.44370 -0.42825 -0.40503 -0.39433 -0.39273 -0.38331 -0.37473 -0.37095 -0.36174 -0.36040 -0.33647 -0.32971 -0.32120 -0.31751 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22757 0.97504 1.00606 1.15024 0.40571 1.80056 1.80058 1.79821 0.20797 0.20705 0.20893 0.76071 0.76140 0.72340 0.45467 0.22390 0.44027 1.13252 0.85906 0.95584 1.01768 1.24777 0.96838 1.19849 0.46637 0.26688 0.44343 1.13252 0.85908 0.95450 1.02484 1.17451 1.12166 1.11776 0.42747 0.38151 0.38094 1.15937 0.83098 0.82786 0.79427 1.03615 1.08024 0.93818 0.33567 0.36013 0.21667 1.17418 0.81376 0.74307 0.56353 0.85702 0.95340 0.87924 -0.04336 0.08258 0.23769 1.17439 0.81388 0.76175 0.35928 0.92834 0.90773 0.75079 -0.14426 -0.21491 0.14747 1.17435 0.81390 0.75047 0.57936 0.91788 0.94957 0.75900 0.04245 0.26186 0.22816 1.17437 0.81401 0.75921 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-2.6656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635215 0.000000 1.629431 2.829876 0.000000 1.886853 2.898956 2.774965 0.000000 1.896851 2.841510 2.928239 2.931996 0.000000 2.883151 4.157028 3.399090 3.463568 1.413389 0.000000 2.789824 2.968450 4.015268 3.913260 1.405136 2.500360 0.000000 4.133266 4.368869 5.227177 5.097026 2.433730 2.909024 1.415994 0.000000 4.166861 5.216628 4.751659 4.738276 2.384464 1.421377 2.813469 2.470185 0.000000 4.652544 5.303162 5.500740 5.409217 2.758830 2.478108 2.424411 1.419141 1.410880 0.000000 3.247099 4.814124 3.183694 3.395187 2.587187 1.514476 3.899123 4.423433 2.559953 3.866160 0.000000 5.332620 5.179528 6.503736 6.332354 3.835945 4.426874 2.556008 1.517914 3.863499 2.560437 5.941229 0.000000 2.812623 3.098811 4.057380 1.487559 3.630492 4.376190 4.178079 5.304323 5.436180 5.825497 4.616270 6.299818 0.000000 2.833906 2.382959 4.176436 4.057516 2.163329 3.469716 1.095821 2.197233 3.908255 3.435586 4.750425 2.797942 4.093328 0.000000 5.046385 6.224002 5.431108 5.443361 3.384276 2.167098 3.909416 3.455884 1.096028 2.173202 2.747551 4.732899 6.216809 5.004278 0.000000 5.749347 6.355112 6.563227 6.455808 3.855618 3.459744 3.421184 2.176133 2.169112 1.096902 4.728720 2.763496 6.813752 4.352546 2.489011 0.000000 4.343518 5.891287 4.213982 4.373326 3.480131 2.164121 4.664380 4.913804 2.648126 4.057508 1.102315 6.403049 5.527723 5.613672 2.372364 4.721689 0.000000 3.126559 4.708246 3.202732 2.669534 2.896672 2.165010 4.240080 4.925498 3.297004 4.514477 1.105242 6.420858 3.886050 4.969283 3.533715 5.410717 1.796855 0.000000 3.156785 4.732179 2.560658 3.632035 2.926920 2.171131 4.260597 4.930886 3.284572 4.507169 1.104280 6.422163 5.012005 4.992940 3.507492 5.395813 1.796711 1.771636 0.000000 2.343721 3.304646 2.675615 1.040053 3.741052 4.190643 4.791797 6.025146 5.543072 6.312250 3.825613 7.273969 2.120090 4.873533 6.179025 7.369483 4.785355 3.041452 3.831681 0.000000 5.238173 4.750776 6.501605 6.293984 4.062715 4.943687 2.662693 2.179244 4.648813 3.475947 6.436191 1.102704 6.109590 2.446347 5.610478 3.831519 7.039042 6.816259 6.838762 7.201999 0.000000 6.054312 5.949205 7.310425 6.799882 4.497595 4.939951 3.310371 2.178867 4.211241 2.865980 6.428116 1.105852 6.621529 3.601826 4.955722 2.786279 6.788654 6.834870 7.049944 7.794175 1.785432 0.000000 5.984306 5.855093 6.974283 7.159269 4.462835 4.927295 3.267380 2.176268 4.229845 2.903386 6.413034 1.106143 7.259178 3.531407 4.988723 2.862214 6.796969 7.035071 6.796790 8.057200 1.783323 1.779599 0.000000 3.772387 4.167364 4.821208 2.095708 4.543862 5.075748 5.167374 6.198484 6.101888 6.587676 5.100820 7.205260 1.105043 5.154375 6.763091 7.527332 5.902311 4.204245 5.558871 2.435512 7.062495 7.422738 8.193328 0.000000 3.018749 2.741926 4.262339 2.190678 4.130641 5.105777 4.474575 5.699826 6.181497 6.430838 5.440238 6.535736 1.107545 4.114865 7.048747 7.435452 6.422723 4.793134 5.692937 2.550479 6.162354 6.927528 7.480979 1.804471 0.000000 3.059640 3.273524 4.515617 2.124168 3.287952 4.044498 3.585784 4.539875 4.878572 5.087838 4.577912 5.448316 1.102685 3.567488 5.693391 6.010928 5.414276 3.980756 5.146694 3.013368 5.301059 5.658971 6.460958 1.784497 1.798363 0.000000 1.0049796 0.5078505 0.4241904 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5502 LenP2D= 18168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.441277630296 -952.433532732796 0.007744897501 -952.813945615783 -0.380412882988 -952.885810293364 -0.071864677581 -952.980179449519 -0.094369156155 -952.984334916099 -0.004155466579 -952.985643241704 -0.001308325605 -952.985889523309 -0.000246281606 -952.985892978594 -0.000003455285 -952.985894626537 -0.000001647943 -952.985856019663 0.000038606874 -952.985856188711 -0.000000169048 -952.985856099764 0.000000088947 -952.985856227083 -0.000000127319 -952.985856229935 -0.000000002851 -952.985856230293 -0.000000000359 -952.985856230305 -0.000000000011 -952.985856230288 0.000000000016 -952.985856230 18 9.508800997146e+02 -4.173972624795e+03 1.302850529936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15354727e+00 3.63858547e-01 1.53184958e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026486008 0.040619275 0.095903940 0.001627992 -0.175647239 -0.036752471 0.080227378 0.112883113 -0.113360285 0.018582588 -0.001425727 0.050074066 -0.061494598 0.008182729 0.011982823 0.001853259 0.014700018 0.000863594 0.006244161 -0.012410964 -0.001849742 -0.005004367 0.000355720 0.000445968 0.004286876 0.002552564 -0.000807553 -0.006622489 -0.003784910 0.000650023 0.015810228 0.015936918 -0.004809686 -0.006890925 -0.010122769 -0.001217375 -0.006780758 -0.002758571 0.003496496 0.000483762 0.001722728 0.000246575 0.000818139 0.004394596 0.000434896 -0.004127974 0.000264585 0.000571284 -0.006039891 0.001949094 0.001545062 0.002079166 -0.001710615 0.001957470 -0.002133239 -0.001505092 0.003673592 -0.003171264 0.004199346 -0.011447300 0.002616286 -0.002232692 -0.000517184 -0.003234862 0.000361022 0.003449234 -0.003597163 0.000917633 -0.002386001 0.000550769 0.003764571 -0.000935835 0.000744558 -0.000547776 -0.001647915 -0.000341621 -0.000657559 0.000436324 0.175647239 0.032865064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.057163792532 -953.057183615616 -0.000019823083 -953.057179627564 0.000003988052 -953.057183848112 -0.000004220548 -953.057184031086 -0.000000182974 -953.057184035097 -0.000000004011 -953.057184036957 -0.000000001860 -953.057184037151 -0.000000000194 -953.057184037171 -0.000000000020 -953.057184037179 -0.000000000009 -953.057184037 10 9.492660531209e+02 -4.092621435300e+03 1.263544688936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V -88.295834 -18.763254 -18.761958 -14.037150 -9.957771 -9.944435 -9.936071 -9.935972 -9.927603 -9.924349 -9.923852 -9.904612 -9.893494 -7.887073 -5.906846 -5.905384 -5.904137 -0.971457 -0.876067 -0.831694 -0.807619 -0.734567 -0.710279 -0.664483 -0.650198 -0.614181 -0.600441 -0.559769 -0.532449 -0.468952 -0.459295 -0.448057 -0.438509 -0.421976 -0.401891 -0.397546 -0.390528 -0.381397 -0.373505 -0.372048 -0.364917 -0.363806 -0.340897 -0.328910 -0.322142 -0.320695 -0.261895 -0.251704 -0.245614 -0.239021 -0.234154 -0.229358 -0.222110 -0.085521 -0.076611 -0.051893 -0.020944 0.000739 0.013098 0.057300 0.079215 0.088096 0.094089 0.103957 0.118847 0.124445 0.130166 0.138408 0.145734 0.150227 0.160668 0.162798 0.169693 0.173932 0.177655 0.183639 0.205685 0.224659 0.232659 0.242530 0.246615 0.253414 0.264071 0.271620 0.291585 0.297985 0.308288 0.321373 0.342611 0.348677 0.356352 0.357869 0.380629 0.387727 0.395628 0.398938 0.410255 0.412925 0.415299 0.439027 0.454551 0.468195 0.499848 0.508045 0.524372 0.559974 0.571560 0.587138 0.593886 0.609049 0.627595 0.642335 0.671282 0.685488 0.705331 0.743738 0.759699 0.774120 0.797402 0.804193 0.820272 0.838247 0.874668 0.904572 0.940645 0.950267 0.960610 0.977022 0.989064 1.019384 1.032350 1.048116 1.060339 1.072148 1.083039 1.101724 1.104603 1.138718 1.169198 1.180522 1.259696 1.280189 1.306488 1.310946 1.418169 1.428804 1.585820 5.075658 5.079825 5.150316 7.407557 22.281056 22.517591 22.531418 22.565554 22.616248 22.637889 22.665787 22.683412 22.779447 31.417120 41.432744 41.454210 191.651297 121.098110 29.118755 29.119127 22.048385 15.952610 15.955759 15.958163 15.956357 15.953337 15.954728 15.954912 15.955984 15.955238 18.407058 17.469403 17.475255 17.476702 2.554440 2.846594 1.974298 1.519271 1.569734 1.767704 1.411912 2.109370 1.606749 1.668758 1.531912 1.728619 1.525901 1.634065 1.366238 1.379202 1.816759 1.327263 1.744970 1.084985 1.520778 1.081582 1.374531 1.119240 1.269461 1.207763 1.460388 1.066549 1.428324 1.947965 1.336478 2.132192 2.237161 2.277499 1.275021 1.919462 3.052607 2.002147 1.456242 2.656062 2.819159 2.726513 1.272751 1.749420 1.091959 1.212412 1.385090 1.154036 1.084983 1.191620 1.261807 1.232756 1.087789 1.138420 1.104160 0.967416 1.180702 0.902537 1.278264 1.001639 1.286874 1.380293 1.459569 1.101317 1.428430 1.443843 1.531746 1.521049 1.370206 1.444265 2.115628 1.905889 1.828213 2.106863 2.177305 1.984472 1.953172 2.203323 1.754099 1.574796 2.131716 1.790411 2.069166 1.821777 2.324536 1.705304 2.231670 2.175051 2.516889 2.660514 2.399723 2.483238 3.468506 2.662369 2.034369 2.208526 2.403977 2.578930 2.256818 2.497905 2.642266 2.523855 2.676097 2.577921 2.754818 3.042870 2.912475 3.047105 3.015620 2.922099 2.854659 3.032301 2.949607 2.893336 2.775729 2.640312 2.731111 2.767957 2.830437 2.898543 2.720629 2.703577 2.796443 2.765443 3.315768 2.800343 2.886052 4.244265 3.544047 4.687584 13.842505 13.857224 13.874513 29.755131 57.409602 57.393248 57.414491 57.408314 57.397576 57.392603 57.393852 57.392840 57.385476 80.075084 105.855488 105.852068 495.418675 9.492660531209D+02 PT1783.900S 2017-12-14T20:29:00.000+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 22 23 24 25 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 1.106817 -0.556420 -0.574785 -0.579511 -0.261096 0.515553 -0.477016 0.512267 -0.399819 -0.358839 -0.850201 -0.818187 -0.590621 0.295723 0.248171 0.242684 0.224098 0.259866 0.289407 0.339730 0.234742 0.232099 0.236308 0.230012 0.255545 0.243475 0.00000 -9.94443 -9.93607 -9.93597 -9.92760 -9.92435 -9.92385 -9.90461 -9.89349 -7.88707 -5.90685 -5.90538 -5.90414 -0.97146 -0.87607 -0.83169 -0.80762 -0.73457 -0.71028 -0.66448 -0.65020 -0.61418 -0.60044 -0.55977 -0.53245 -0.46895 -0.45930 -0.44806 -0.43851 -0.42198 -0.40189 -0.39755 -0.39053 -0.38140 -0.37351 -0.37205 -0.36492 -0.36381 -0.34090 -0.32891 -0.32214 -0.32070 -0.26189 -0.25170 -0.24561 -0.23902 -0.23415 -0.22936 -0.22211 -0.08552 -0.07661 -0.05189 -0.02094 0.00074 0.01310 0.05730 0.07922 0.08810 0.09409 0.10396 0.11885 0.12444 0.13017 0.13841 0.14573 0.15023 0.16067 0.16280 0.16969 0.17393 0.17765 0.18364 0.20569 0.22466 0.23266 0.24253 0.24662 0.25341 0.26407 0.27162 0.29158 0.29798 0.30829 0.32137 0.34261 0.34868 0.35635 0.35787 0.38063 0.38773 0.39563 0.39894 0.41026 0.41292 0.41530 0.43903 0.45455 0.46819 0.49985 0.50804 0.52437 0.55997 0.57156 0.58714 0.59389 0.60905 0.62760 0.64233 0.67128 0.68549 0.70533 0.74374 0.75970 0.77412 0.79740 0.80419 0.82027 0.83825 0.87467 0.90457 0.94064 0.95027 0.96061 0.97702 0.98906 1.01938 1.03235 1.04812 1.06034 1.07215 1.08304 1.10172 1.10460 1.13872 1.16920 1.18052 1.25970 1.28019 1.30649 1.31095 1.41817 1.42880 1.58582 5.07566 5.07982 5.15032 7.40756 22.28106 22.51759 22.53142 22.56555 22.61625 22.63789 22.66579 22.68341 22.77945 31.41712 41.43274 41.45421 191.65130 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V -88.29583 -18.76325 -18.76196 -14.03715 -9.95777 -9.94443 -9.93607 -9.93597 -9.92760 -9.92435 -9.92385 -9.90461 -9.89349 -7.88707 -5.90685 -5.90538 -5.90414 -0.97146 -0.87607 -0.83169 -0.80762 -0.73457 -0.71028 -0.66448 -0.65020 -0.61418 -0.60044 -0.55977 -0.53245 -0.46895 -0.45930 -0.44806 -0.43851 -0.42198 -0.40189 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1.0605 11.2280 -2.5228 -42.3850 27.4576 5.8909 -29.8068 -4.8828 32.9229 -8.9696 -7.1515 6.4116 -9.5023 -2076.8912 -1015.2788 -482.8436 4.2903 48.8924 30.3311 2.0681 1.8754 -6.2041 -555.8986 -473.4450 -264.9169 -2.1300 -2.9870 -4.3433 0 -953.057184 3.899E-9 4.787E-5 5.8502901,-0.9085341,-4.941756,0.7884485,8.3477755,-1.8756357 C01 [X(C9H13N1O2S1)] -1.2033744 0.3419145 1.6150937 @ -0.000044362 0.000093939 0.000239343 -0.000001904 -0.000085928 -0.000018788 0.000030583 0.000050162 -0.000067111 -0.000053406 0.000042898 -0.000193099 0.000123746 -0.000037568 -0.000007738 -0.000014176 0.000007093 0.000014107 -0.000055783 0.000018995 -0.000023619 0.000024105 -0.000031288 0.000000518 -0.000010407 -0.000009226 -0.000016220 0.000001421 0.000024934 0.000012670 0.000001681 0.000002719 0.000013528 -0.000001687 -0.000001055 0.000005571 0.000013379 -0.000127470 0.000094312 0.000007042 -0.000002900 0.000003430 0.000005501 0.000005020 0.000004716 -0.000001611 -0.000003012 0.000002785 -0.000002032 0.000001010 0.000004399 0.000003481 -0.000000603 -0.000008058 -0.000002377 0.000001483 -0.000006789 0.000000053 -0.000010848 0.000007339 0.000001739 -0.000003270 0.000005316 -0.000007396 0.000007111 -0.000005178 0.000004367 -0.000002956 -0.000010863 -0.000014270 0.000027735 -0.000017755 -0.000007507 0.000024717 -0.000014830 -0.000000179 0.000008308 -0.000017983 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233106 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21419.inp" -scrdir="/scratch/" chk=000233106-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 000233106 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000045 0.153307 0.032945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.173645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.7534884800 164 376 164 53 53 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 26 26 26 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 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635215 0.000000 1.629431 2.829876 0.000000 1.886853 2.898956 2.774965 0.000000 1.896851 2.841510 2.928240 2.931996 0.000000 2.883150 4.157028 3.399090 3.463568 1.413390 0.000000 2.789824 2.968451 4.015268 3.913261 1.405136 2.500361 0.000000 4.133267 4.368870 5.227178 5.097026 2.433730 2.909024 1.415994 0.000000 4.166861 5.216628 4.751660 4.738275 2.384464 1.421377 2.813469 2.470185 0.000000 4.652544 5.303162 5.500740 5.409217 2.758829 2.478108 2.424411 1.419142 1.410880 0.000000 3.247099 4.814124 3.183694 3.395187 2.587188 1.514475 3.899123 4.423433 2.559953 3.866160 0.000000 5.332621 5.179528 6.503737 6.332354 3.835945 4.426875 2.556008 1.517914 3.863499 2.560438 5.941229 0.000000 2.812623 3.098811 4.057380 1.487559 3.630492 4.376189 4.178079 5.304323 5.436179 5.825496 4.616270 6.299819 0.000000 2.833907 2.382960 4.176437 4.057517 2.163329 3.469717 1.095821 2.197233 3.908254 3.435586 4.750425 2.797942 4.093328 0.000000 5.046385 6.224001 5.431108 5.443360 3.384276 2.167098 3.909416 3.455884 1.096029 2.173201 2.747550 4.732899 6.216808 5.004277 0.000000 5.749347 6.355113 6.563228 6.455808 3.855618 3.459745 3.421185 2.176134 2.169112 1.096902 4.728721 2.763497 6.813752 4.352546 2.489012 0.000000 4.343518 5.891287 4.213982 4.373326 3.480131 2.164120 4.664381 4.913804 2.648126 4.057507 1.102315 6.403049 5.527724 5.613672 2.372364 4.721689 0.000000 3.126559 4.708245 3.202732 2.669533 2.896673 2.165010 4.240081 4.925498 3.297004 4.514477 1.105242 6.420858 3.886049 4.969283 3.533715 5.410718 1.796856 0.000000 3.156785 4.732179 2.560658 3.632035 2.926920 2.171131 4.260597 4.930886 3.284573 4.507169 1.104280 6.422163 5.012005 4.992941 3.507492 5.395814 1.796712 1.771636 0.000000 2.343720 3.304646 2.675615 1.040053 3.741052 4.190642 4.791798 6.025145 5.543071 6.312249 3.825613 7.273969 2.120090 4.873533 6.179024 7.369483 4.785355 3.041451 3.831681 0.000000 5.238173 4.750775 6.501605 6.293984 4.062715 4.943687 2.662693 2.179244 4.648813 3.475948 6.436191 1.102704 6.109590 2.446346 5.610478 3.831520 7.039042 6.816259 6.838762 7.201999 0.000000 6.054313 5.949205 7.310425 6.799882 4.497594 4.939951 3.310370 2.178866 4.211240 2.865980 6.428116 1.105851 6.621529 3.601826 4.955722 2.786279 6.788654 6.834869 7.049944 7.794175 1.785432 0.000000 5.984306 5.855093 6.974282 7.159269 4.462834 4.927295 3.267379 2.176268 4.229845 2.903386 6.413033 1.106143 7.259178 3.531406 4.988723 2.862213 6.796968 7.035070 6.796789 8.057199 1.783323 1.779599 0.000000 3.772387 4.167363 4.821208 2.095708 4.543862 5.075747 5.167374 6.198484 6.101888 6.587675 5.100821 7.205260 1.105043 5.154375 6.763091 7.527333 5.902311 4.204245 5.558871 2.435512 7.062495 7.422738 8.193328 0.000000 3.018749 2.741926 4.262339 2.190678 4.130641 5.105776 4.474575 5.699826 6.181496 6.430837 5.440238 6.535736 1.107545 4.114865 7.048747 7.435452 6.422723 4.793134 5.692937 2.550479 6.162354 6.927528 7.480979 1.804471 0.000000 3.059640 3.273524 4.515618 2.124168 3.287952 4.044498 3.585785 4.539875 4.878572 5.087838 4.577913 5.448316 1.102685 3.567488 5.693391 6.010928 5.414277 3.980755 5.146694 3.013368 5.301059 5.658971 6.460957 1.784497 1.798362 0.000000 C9H13NO2S 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 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s6;s8s9;s6;s8;s4;s7;s9;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0049796 0.5078504 0.4241904 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= 5886 NPrTT= 29231 LenC2= 5502 LenP2D= 18168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.467587619655 -952.043780492697 0.423807126958 -952.459055401503 -0.415274908806 -952.061168175486 0.397887226017 -953.017076128822 -0.955907953336 -952.905873170903 0.111202957920 -953.041890792539 -0.136017621637 -953.056637464443 -0.014746671904 -953.057044006569 -0.000406542126 -953.057165458511 -0.000121451943 -953.057168715004 -0.000003256493 -953.057201802214 -0.000033087210 -953.057201513323 0.000000288891 -953.057201910850 -0.000000397527 -953.057201962378 -0.000000051528 -953.057202020582 -0.000000058205 -953.057202026737 -0.000000006154 -953.057202027331 -0.000000000594 -953.057202027364 -0.000000000033 -953.057202027383 -0.000000000019 -953.057202027 20 9.492658552586e+02 -4.092620882395e+03 1.263544336629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.17D+02 8.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.82D+02 2.88D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 5.19D-01 8.91D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.66D-04 1.49D-03. 50 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.82D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.16D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 9.44D-16 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.394 6.501 141.545 -1.954 2.561 97.680 297.186 26.493 324.603 -19.663 12.842 199.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140S 2017-12-14T20:34:10.000+01:00 -88.29584 -18.76326 -18.76196 -14.03715 -9.95778 -9.94444 -9.93607 -9.93598 -9.92761 -9.92436 -9.92386 -9.90461 -9.89350 -7.88708 -5.90685 -5.90539 -5.90414 -0.97146 -0.87607 -0.83170 -0.80762 -0.73457 -0.71028 -0.66449 -0.65020 -0.61418 -0.60044 -0.55977 -0.53245 -0.46895 -0.45930 -0.44806 -0.43851 -0.42198 -0.40189 -0.39755 -0.39053 -0.38140 -0.37351 -0.37205 -0.36492 -0.36381 -0.34090 -0.32891 -0.32215 -0.32070 -0.26190 -0.25170 -0.24562 -0.23903 -0.23416 -0.22936 -0.22211 -0.08552 -0.07661 -0.05190 -0.02095 0.00074 0.01310 0.05730 0.07921 0.08809 0.09407 0.10396 0.11885 0.12444 0.13015 0.13841 0.14573 0.15023 0.16067 0.16279 0.16969 0.17392 0.17765 0.18364 0.20568 0.22463 0.23265 0.24253 0.24662 0.25342 0.26407 0.27162 0.29158 0.29795 0.30824 0.32137 0.34262 0.34866 0.35635 0.35786 0.38057 0.38770 0.39561 0.39892 0.41025 0.41292 0.41530 0.43902 0.45454 0.46819 0.49987 0.50807 0.52437 0.55997 0.57157 0.58712 0.59388 0.60905 0.62760 0.64236 0.67128 0.68549 0.70532 0.74373 0.75970 0.77412 0.79739 0.80420 0.82026 0.83826 0.87467 0.90457 0.94064 0.95026 0.96059 0.97702 0.98906 1.01939 1.03236 1.04811 1.06034 1.07214 1.08304 1.10173 1.10462 1.13872 1.16920 1.18052 1.25970 1.28018 1.30647 1.31094 1.41818 1.42881 1.58582 5.07565 5.07981 5.15030 7.40755 22.28105 22.51759 22.53141 22.56555 22.61625 22.63789 22.66578 22.68340 22.77944 31.41712 41.43274 41.45420 191.65129 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 22 23 24 25 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.923746 -0.536454 -0.539603 -0.487417 -0.207347 0.475492 -0.455019 0.468802 -0.388143 -0.351852 -0.809170 -0.801945 -0.602061 0.305934 0.240451 0.236227 0.216063 0.271626 0.276283 0.317294 0.234599 0.231427 0.236862 0.239948 0.253391 0.250864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.923746 -0.536454 -0.539603 -0.170123 -0.207347 0.475492 -0.149085 0.468802 -0.147692 -0.115625 -0.045198 -0.099056 0.142142 0.00000 -1.14590419e+00 2.76488656e-01 1.66848279e+00 1.69393989e+02 6.50107795e+00 1.41544892e+02 -1.95383434e+00 2.56137496e+00 9.76804539e+01 -35.3167 -9.9165 -4.7956 -0.0005 0.0017 0.0022 4.8065 42.9717 56.3800 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.2489 42.9510 56.3633 114.1368 122.2301 140.2368 154.3142 157.5493 172.7223 223.9760 240.9163 256.3489 292.6012 306.6095 312.9953 385.1647 400.8419 439.5769 452.5246 457.9673 483.4818 559.5628 663.4064 709.7026 732.5489 797.1662 818.2143 833.2851 849.7122 917.9078 925.8773 972.8948 976.8191 1000.2488 1013.1973 1020.1970 1049.5046 1057.1575 1092.1549 1106.9551 1153.9753 1213.2614 1224.4853 1276.2624 1325.7828 1351.4765 1399.1675 1400.0874 1404.6865 1415.1615 1448.6486 1457.6001 1467.9409 1471.4965 1482.6290 1486.9602 1491.8126 1560.2886 1622.0645 2971.5075 2981.5676 2988.3980 3060.0149 3066.0355 3072.9170 3093.0356 3095.5218 3099.6858 3122.9899 3141.2634 3147.3426 3350.9605 1.0306 3.6571 3.6091 2.6710 1.6530 1.9086 1.9134 1.5558 5.3380 4.9405 4.0668 5.0349 7.5410 3.1973 3.4393 5.0058 5.4495 4.0545 3.8935 4.2739 4.3797 3.9168 7.0399 3.2353 4.3659 13.6151 1.3761 1.2694 4.8577 1.3288 8.6351 1.3466 1.5676 3.2878 1.6800 2.0195 1.5531 1.5256 1.3785 1.4791 1.3095 1.6197 7.0262 1.4226 1.2022 3.5428 1.6537 2.1714 1.2100 1.1310 1.0388 1.0457 1.1250 1.0466 1.1073 1.0634 2.8887 4.7994 7.1815 1.0350 1.0376 1.0366 1.0977 1.0992 1.0969 1.0988 1.1007 1.1006 1.0877 1.0918 1.0966 1.0747 0.0008 0.0040 0.0068 0.0205 0.0146 0.0221 0.0268 0.0228 0.0938 0.1460 0.1391 0.1949 0.3804 0.1771 0.1985 0.4375 0.5159 0.4616 0.4698 0.5281 0.6032 0.7226 1.8255 0.9601 1.3804 5.0976 0.5428 0.5193 2.0664 0.6596 4.3614 0.7510 0.8813 1.9381 1.0161 1.2384 1.0079 1.0045 0.9688 1.0678 1.0275 1.4047 6.2070 1.3653 1.2450 3.8126 1.9074 2.5078 1.4067 1.3346 1.2845 1.3089 1.4283 1.3352 1.4341 1.3853 3.7878 6.8841 11.1327 5.3847 5.4344 5.4542 6.0558 6.0881 6.1027 6.1934 6.2144 6.2303 6.2503 6.3475 6.4000 7.1101 0.3529 2.6967 1.2852 1.7311 2.6618 0.3806 0.4029 1.9623 2.3403 10.2364 2.2007 2.7987 4.3989 3.1705 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