Gaussian 09 GINC-KIMIK2023 CBGUSER 000294069 EM64L-G09RevD.01 16-Apr-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 146.10139999999996 0 1 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23914.inp" -scrdir="/scratch/" chk=000294069.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 000294069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 6 6 6 7 7 7 7 8 8 9 9 2 3 4 5 8 18 9 16 17 8 9 10 11 12 13 14 15 1.6743 1.662 1.419 1.4251 1.4493 0.9803 1.492 1.0154 1.0156 1.5261 1.5361 1.1113 1.1092 1.1055 1.1074 1.1144 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 16 8 8 8 9 9 10 2 2 2 7 7 12 6 6 6 7 7 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 18 16 17 17 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 92.1849 109.6302 108.447 109.1939 110.0997 122.9387 118.5609 115.2696 110.8394 110.3641 107.1608 111.0271 110.2666 109.6387 109.8316 111.0203 104.8889 104.1292 107.4422 109.3553 112.5792 112.6094 110.3785 108.725 107.6143 113.4434 109.9634 110.1934 106.8314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 16 16 16 17 17 17 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 18 18 18 7 12 13 7 14 15 7 14 15 2 12 13 2 12 13 2 12 13 6 14 15 6 14 15 6 14 15 139.3944 -109.3263 27.3541 1.4711 -110.199 112.0291 -165.432 74.9569 -44.8605 -64.1549 176.7767 58.8195 177.2872 58.2187 -59.7384 -173.4567 -57.3893 68.1808 64.5792 -179.3533 -53.7833 -50.4186 65.6489 -168.7811 -174.0124 -56.4265 61.0796 -51.7951 65.7907 -176.7031 63.7488 -178.6654 -61.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2691 LenP2D= 9191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00201 0.00243 0.00285 0.00343 0.00482 0.00846 0.03736 0.03907 0.04868 0.05376 0.05732 0.06331 0.07979 0.09577 0.09876 0.10344 0.11443 0.12067 0.12846 0.13268 0.14363 0.15611 0.16157 0.16353 0.17859 0.21101 0.21724 0.22132 0.22858 0.23515 0.27112 0.29348 0.30174 0.32292 0.32377 0.32490 0.32694 0.32829 0.33101 0.34434 0.38739 0.40647 0.45167 0.51271 0.51687 0.75203 1.08039 RFO step: Lambda=-2.40445554D-07. 1 2 3 0.00146586 0.00000287 0.00000000 0.00000272 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.60672 3.45517 3.02670 3.04243 2.78862 1.89600 2.76017 1.93086 1.93080 2.90620 2.96557 2.08984 2.08931 2.09291 2.09302 2.09076 2.09058 1.58171 1.99965 1.89998 1.87010 1.95174 2.09344 2.00973 1.82912 2.03506 2.03538 1.98627 1.93769 1.91421 1.91023 1.90924 1.90948 1.88211 1.82349 1.92265 1.92526 1.93335 1.94310 1.91451 1.99427 1.89629 1.89602 1.90447 1.90348 1.86503 2.73079 -1.64612 0.75213 -0.31828 -2.34308 1.61290 -3.03934 1.16669 -0.94937 -1.21549 2.93679 0.91394 1.21233 -0.91858 -2.94142 -3.11957 -1.04968 1.08568 1.05161 3.12150 -1.02632 -1.00990 1.05999 -3.08783 3.14018 -1.01658 1.01485 -1.02807 1.09835 3.12977 1.03006 -3.12669 -1.09527 -0.00024 0.00006 0.00008 0.00014 0.00004 -0.00002 -0.00003 -0.00007 -0.00005 0.00000 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00006 0.00005 -0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00065 0.00023 0.00003 0.00001 0.00023 0.00002 0.00023 -0.00001 0.00003 -0.00009 -0.00014 0.00001 0.00000 0.00002 -0.00007 0.00001 -0.00001 0.00032 -0.00065 0.00016 0.00027 -0.00027 0.00020 -0.00032 -0.00008 0.00006 0.00000 0.00002 0.00002 0.00012 -0.00006 0.00013 -0.00010 -0.00011 -0.00006 -0.00013 -0.00006 -0.00005 0.00030 0.00000 -0.00009 -0.00005 -0.00007 0.00017 0.00001 0.00004 -0.00268 -0.00234 -0.00253 0.00319 0.00373 0.00346 -0.00158 -0.00142 -0.00130 -0.00040 -0.00051 -0.00050 -0.00027 -0.00038 -0.00037 0.00243 0.00222 0.00239 0.00218 0.00197 0.00214 0.00229 0.00207 0.00224 0.00065 0.00064 0.00080 0.00089 0.00089 0.00104 0.00077 0.00077 0.00092 -0.00036 0.00002 0.00007 0.00008 0.00012 -0.00002 -0.00008 -0.00006 -0.00006 0.00005 -0.00016 0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00007 -0.00012 0.00005 0.00033 -0.00034 0.00009 0.00005 -0.00019 -0.00016 -0.00012 0.00024 0.00022 -0.00017 -0.00006 -0.00002 0.00008 -0.00007 -0.00004 -0.00001 -0.00018 0.00015 -0.00007 0.00015 0.00005 0.00006 -0.00015 0.00007 0.00009 -0.00013 0.00027 0.00059 0.00065 0.00182 0.00191 0.00178 0.00160 0.00145 0.00139 -0.00097 -0.00114 -0.00093 -0.00092 -0.00108 -0.00088 -0.00022 -0.00018 0.00006 -0.00023 -0.00020 0.00005 -0.00001 0.00002 0.00026 0.00042 0.00058 0.00051 0.00035 0.00051 0.00043 0.00030 0.00046 0.00039 -0.00101 0.00025 0.00010 0.00009 0.00035 0.00001 0.00014 -0.00007 -0.00004 -0.00004 -0.00030 0.00003 0.00003 -0.00001 -0.00009 0.00004 -0.00004 0.00025 -0.00077 0.00020 0.00060 -0.00061 0.00029 -0.00027 -0.00027 -0.00010 -0.00012 0.00027 0.00024 -0.00005 -0.00012 0.00011 -0.00001 -0.00018 -0.00010 -0.00014 -0.00024 0.00010 0.00022 0.00015 -0.00004 0.00001 -0.00022 0.00023 0.00010 -0.00009 -0.00240 -0.00175 -0.00188 0.00501 0.00565 0.00524 0.00002 0.00003 0.00010 -0.00137 -0.00165 -0.00143 -0.00119 -0.00147 -0.00125 0.00221 0.00204 0.00245 0.00195 0.00177 0.00219 0.00227 0.00209 0.00251 0.00107 0.00123 0.00131 0.00124 0.00139 0.00148 0.00107 0.00123 0.00131 3.60571 3.45542 3.02680 3.04251 2.78898 1.89600 2.76031 1.93080 1.93076 2.90616 2.96528 2.08987 2.08934 2.09290 2.09292 2.09080 2.09054 1.58196 1.99887 1.90018 1.87069 1.95113 2.09373 2.00947 1.82885 2.03496 2.03526 1.98654 1.93794 1.91416 1.91012 1.90935 1.90947 1.88193 1.82338 1.92250 1.92502 1.93345 1.94333 1.91465 1.99423 1.89630 1.89580 1.90470 1.90358 1.86494 2.72838 -1.64787 0.75025 -0.31326 -2.33743 1.61814 -3.03932 1.16672 -0.94927 -1.21686 2.93514 0.91251 1.21114 -0.92005 -2.94267 -3.11736 -1.04765 1.08813 1.05356 3.12327 -1.02413 -1.00763 1.06208 -3.08532 3.14125 -1.01535 1.01615 -1.02684 1.09975 3.13125 1.03114 -3.12546 -1.09396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000041 0.005799 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.382318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 6 6 6 7 7 7 7 8 8 9 9 2 3 4 5 8 18 9 16 17 8 9 10 11 12 13 14 15 1.9086 1.8284 1.6017 1.61 1.4757 1.0033 1.4606 1.0218 1.0217 1.5379 1.5693 1.1059 1.1056 1.1075 1.1076 1.1064 1.1063 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 9 9 16 8 8 8 9 9 10 2 2 2 7 7 12 6 6 6 7 7 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 18 16 17 17 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 90.6255 114.5714 108.8608 107.1486 111.8267 119.945 115.1491 104.8008 116.6004 116.6187 113.8051 111.0217 109.6764 109.4484 109.3914 109.4052 107.837 104.4782 110.1595 110.3093 110.7729 111.3316 109.6931 114.2632 108.6495 108.6339 109.1181 109.0613 106.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 16 16 16 17 17 17 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 18 18 18 7 12 13 7 14 15 7 14 15 2 12 13 2 12 13 2 12 13 6 14 15 6 14 15 6 14 156.4626 -94.3159 43.0937 -18.2358 -134.2484 92.4122 -174.1413 66.8463 -54.3949 -69.6422 168.2656 52.3651 69.4616 -52.6306 -168.5311 -178.7384 -60.1424 62.205 60.2528 178.8488 -58.8038 -57.8631 60.733 -176.9197 179.9192 -58.2455 58.1463 -58.9044 62.9309 179.3228 59.0184 -179.1463 -DE/DX = 0.0|-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 0 146.10139999999996 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.674328 0.000000 1.662009 2.403712 0.000000 1.418951 2.532406 2.515226 0.000000 1.425090 2.518787 2.533981 2.498667 0.000000 6.375670 4.807167 6.854195 7.209290 6.552922 0.000000 3.929633 2.347166 4.493295 4.778091 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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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74095 1.22753 0.97443 1.00780 1.20275 0.19791 1.79871 1.79821 1.80121 0.20840 0.20825 0.20756 0.73455 0.72901 0.76031 0.41009 0.36975 0.26009 1.13241 0.85928 0.93851 0.95806 0.94512 1.16109 1.32046 0.23574 0.45636 0.50060 1.13233 0.85945 0.94164 0.93663 1.18513 0.97560 1.30139 0.47125 0.26895 0.53405 1.13257 0.85892 0.97236 0.99298 1.15449 1.23604 1.01828 0.38399 0.41396 0.29654 1.13255 0.85896 0.96770 1.00454 1.21400 1.12012 1.07745 0.44165 0.34877 0.33213 1.15943 0.83100 0.84667 0.79207 0.92320 1.02746 1.10056 0.16982 0.31603 0.36986 1.17428 0.81422 0.72739 0.60570 0.84584 0.88310 0.93989 0.04347 0.13554 0.19073 1.17441 0.81418 0.74860 0.62563 0.75506 0.86211 0.97392 0.02024 0.10141 0.19865 1.17435 0.81435 0.73000 0.62694 0.81356 0.86377 0.94063 0.06940 0.12363 0.24448 0.50668 0.25549 0.51012 0.27174 0.51590 0.26092 0.50994 0.24179 0.51265 0.27528 0.51562 0.29307 0.51112 0.23164 0.51121 0.21874 0.46507 0.11186 5.1298 0.4356 -0.7940 5.2091 -66.2391 -59.8136 -66.5157 -7.3187 -6.4482 -0.1332 -2.0496 4.3759 -2.3262 -7.3187 -6.4482 -0.1332 113.4835 18.3274 5.1100 7.2812 -12.8143 -16.7211 23.4283 4.6316 -1.8744 -10.0052 -2097.3104 -220.7312 -192.9450 -76.4021 -115.5818 -51.4119 7.2545 -14.3089 -2.1535 -452.0493 -453.0937 -72.0826 -46.0359 -6.0311 -18.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.908591 0.000000 1.828397 2.657433 0.000000 1.601658 2.958095 2.763199 0.000000 1.609982 2.867307 2.850264 2.780595 0.000000 6.687678 4.928148 7.436324 7.548489 6.957580 0.000000 4.178053 2.382754 4.926760 5.106416 4.646619 2.545581 0.000000 2.866042 1.475677 4.017025 3.801316 3.236273 3.880976 1.537896 0.000000 5.422711 3.804232 6.383389 6.275222 5.609073 1.460617 1.569313 2.561128 0.000000 4.396204 2.616126 4.792322 5.552646 4.782329 2.803813 1.105896 2.175647 2.199588 0.000000 4.448484 2.592113 5.064361 5.129533 5.238903 2.804757 1.105617 2.172506 2.199561 1.787301 0.000000 3.126331 2.128549 4.563386 3.615218 3.556897 4.181591 2.190864 1.107519 2.815318 3.101115 2.527485 0.000000 3.018202 2.130475 4.220356 4.173701 2.804428 4.203703 2.197971 1.107577 2.840683 2.527152 3.103291 1.811091 0.000000 5.526662 4.117877 6.547086 6.524776 5.391793 2.095473 2.196391 2.782273 1.106383 2.544248 3.105746 3.138582 2.608495 0.000000 5.568778 4.102802 6.747597 6.171655 5.799517 2.095203 2.195580 2.780554 1.106287 3.105269 2.542234 2.578408 3.168148 1.777040 0.000000 7.039538 5.221942 7.737556 7.749929 7.506117 1.021768 2.922522 4.310441 2.124597 3.284493 2.780913 4.487303 4.838965 2.995110 2.433965 0.000000 7.006231 5.231654 7.567727 8.022644 7.206707 1.021735 2.921419 4.310648 2.124771 2.778473 3.284046 4.818531 4.505337 2.435942 2.995269 1.711930 0.000000 2.299335 2.345195 1.003317 3.448630 3.239876 6.781102 4.351798 3.708237 5.850920 4.053459 4.490913 4.436655 3.953537 6.043807 6.343455 7.082980 6.823510 0.000000 3.2562108 0.4677292 0.4580527 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= 113 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2657 LenP2D= 8924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -871.973612263501 -872.062968278303 -0.089356014802 -872.142875875931 -0.079907597628 -871.960656856729 0.182219019202 -872.461553796814 -0.500896940085 -872.481496754012 -0.019942957198 -872.501760309354 -0.020263555342 -872.502551384393 -0.000791075040 -872.502691708490 -0.000140324097 -872.502732266384 -0.000040557893 -872.502740173842 -0.000007907458 -872.502741226163 -0.000001052321 -872.502715716838 0.000025509325 -872.502715946444 -0.000000229606 -872.502715848261 0.000000098183 -872.502715992604 -0.000000144343 -872.502715999222 -0.000000006618 -872.502715999590 -0.000000000368 -872.502715999699 -0.000000000109 -872.502715999710 -0.000000000011 -872.502715999705 0.000000000006 -872.502716000 21 8.710615763805e+02 -3.263354073388e+03 9.174474313688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24039638. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01821525e+00 1.71366019e-01 -3.12397841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 0.060547801 0.113684372 0.016070901 0.042317006 0.031547452 -0.016125358 -0.035159239 0.045040907 0.023021727 -0.105554107 -0.043888871 -0.178667370 0.001032456 -0.136255115 0.156444870 -0.007742954 -0.008779358 0.002362232 0.001060626 0.002108895 0.002680488 0.011782082 -0.005926753 -0.000886888 0.005568489 0.005353593 0.007634674 0.001014611 -0.005487141 0.000020106 0.000324779 -0.004000598 -0.001400378 0.004481382 -0.003109906 0.001346406 0.002937787 -0.001422236 -0.000877699 -0.000695237 0.002942760 -0.003573489 -0.001550222 -0.001641479 -0.002551923 -0.001765143 0.010196193 -0.010311684 0.011543626 -0.004820604 0.006947977 0.009856259 0.004457891 -0.002134591 0.178667370 0.045711309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.588294997648 -872.588341185359 -0.000046187711 -872.588331314191 0.000009871168 -872.588341799940 -0.000010485749 -872.588341899676 -0.000000099736 -872.588342124430 -0.000000224754 -872.588342131124 -0.000000006693 -872.588342133450 -0.000000002326 -872.588342133541 -0.000000000091 -872.588342133558 -0.000000000017 -872.588342133566 -0.000000000008 -872.588342134 11 8.694388271940e+02 -3.183060750004e+03 8.790244970051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24035385. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -88.339164 -18.824854 -18.821321 -18.809615 -18.808656 -14.003447 -9.975084 -9.952259 -9.924939 -7.928333 -5.947941 -5.947365 -5.945602 -1.031184 -0.943334 -0.939184 -0.923193 -0.828130 -0.720905 -0.649457 -0.604826 -0.561067 -0.510900 -0.486218 -0.474820 -0.449619 -0.433694 -0.427664 -0.397360 -0.377585 -0.374829 -0.362511 -0.343587 -0.322656 -0.301796 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0.05288 -0.02133 1.07629 0.28570 0.58310 -0.00289 0.46968 -0.09604 0.25795 -0.10050 0.04349 0.00555 -0.43670 0.01388 0.02102 -0.10031 -0.11965 -0.09794 -0.09737 0.06214 -0.09836 -0.00148 -0.00017 0.00238 -0.00360 -0.07345 -0.00034 -0.01714 -0.01627 -0.02036 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74117 1.22720 0.97903 1.00471 1.20872 0.45737 1.79635 1.79462 1.79616 0.20987 0.20963 0.20821 0.67860 0.66269 0.69824 0.47916 0.39348 0.27840 1.13274 0.85901 0.96938 0.95738 0.89011 1.06407 1.34048 0.28477 0.41809 0.51301 1.13266 0.85914 0.96933 0.96171 1.09252 0.94759 1.29707 0.42791 0.32568 0.53364 1.13292 0.85879 0.99216 1.01059 1.10320 1.21965 0.92186 0.42672 0.46420 0.32706 1.13291 0.85882 0.98867 1.01202 1.19535 1.05318 0.99899 0.48140 0.39096 0.36982 1.15922 0.83133 0.82961 0.72459 1.03931 1.09626 0.96100 0.35355 0.39263 0.15694 1.17436 0.81415 0.73363 0.61094 0.82319 0.88576 0.93726 0.05127 0.14289 0.19839 1.17443 0.81422 0.74907 0.61779 0.75676 0.84802 0.97561 0.01363 0.09291 0.21259 1.17435 0.81436 0.73167 0.61686 0.78736 0.87168 0.95997 0.05883 0.11253 0.24578 0.51133 0.27366 0.51084 0.26661 0.51353 0.26868 0.51100 0.25618 0.51433 0.26872 0.51439 0.26903 0.49997 0.21545 0.50008 0.21621 0.46966 0.13651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C H H H H H H H H H 1.176405 -0.429031 -0.547243 -0.457146 -0.482100 -0.544450 -0.371837 -0.255041 -0.373400 0.215013 0.222546 0.217790 0.232829 0.216955 0.216586 0.284580 0.283709 0.393834 0.00000 2.50116586e+00 7.71090313e-01 2.58048217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3573 1.9599 0.6559 6.6848 -73.1845 -60.8748 -63.7784 2.9878 -2.8413 3.2355 -7.2386 5.0711 2.1675 2.9878 -2.8413 3.2355 82.8817 18.5899 11.1609 21.6499 36.7396 5.6336 36.9149 8.8144 4.4920 -3.2115 -2809.4447 -254.5890 -215.8492 201.0667 -36.4277 -14.8271 12.5149 -8.6563 0.2742 -484.8814 -454.9689 -76.8489 1.2222 0.1116 -7.5746 0 -872.5883421 7.308E-9 6.538E-5 -5.3817304,3.7702341,1.6114963,2.2213362,-2.112458,2.4055124 C01 [X(C3H9N1O4S1)] 2.5011659 0.7710903 0.2580482 @ 0.000227324 0.000112123 -0.000106538 -0.000235160 -0.000042461 -0.000010973 -0.000006798 0.000056512 0.000073796 -0.000003277 0.000002088 -0.000089671 0.000017374 -0.000058451 0.000124910 0.000001252 0.000087397 -0.000026351 0.000079603 -0.000080171 0.000008946 0.000048627 -0.000106547 0.000034085 -0.000063483 0.000070408 -0.000023247 -0.000013801 0.000015628 0.000006519 -0.000005312 0.000024052 0.000011874 -0.000017807 0.000036872 -0.000021119 -0.000018263 0.000025775 -0.000003470 0.000003696 -0.000042825 0.000001812 0.000023781 0.000015883 0.000004039 -0.000009587 -0.000056384 0.000049298 -0.000019726 -0.000043572 -0.000030724 -0.000008442 -0.000016326 -0.000003186 146.10139999999996 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000294069 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.10139999999996 0 1 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25336.inp" -scrdir="/scratch/" chk=000294069-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 000294069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000065 0.041378 0.015214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.617751e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.0091141906 116 264 116 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.908591 0.000000 1.828397 2.657433 0.000000 1.601659 2.958095 2.763198 0.000000 1.609981 2.867306 2.850264 2.780594 0.000000 6.687677 4.928148 7.436324 7.548489 6.957580 0.000000 4.178053 2.382754 4.926760 5.106416 4.646619 2.545581 0.000000 2.866042 1.475677 4.017026 3.801317 3.236273 3.880976 1.537896 0.000000 5.422710 3.804232 6.383389 6.275222 5.609073 1.460618 1.569314 2.561128 0.000000 4.396204 2.616127 4.792323 5.552646 4.782328 2.803813 1.105895 2.175646 2.199588 0.000000 4.448484 2.592114 5.064362 5.129534 5.238903 2.804756 1.105617 2.172506 2.199561 1.787301 0.000000 3.126330 2.128549 4.563386 3.615218 3.556896 4.181592 2.190864 1.107519 2.815318 3.101115 2.527486 0.000000 3.018202 2.130475 4.220356 4.173701 2.804428 4.203703 2.197971 1.107577 2.840683 2.527152 3.103292 1.811090 0.000000 5.526661 4.117877 6.547086 6.524776 5.391792 2.095474 2.196391 2.782272 1.106384 2.544248 3.105746 3.138582 2.608495 0.000000 5.568777 4.102802 6.747597 6.171655 5.799517 2.095203 2.195580 2.780554 1.106287 3.105269 2.542234 2.578409 3.168148 1.777040 0.000000 7.039538 5.221942 7.737556 7.749929 7.506116 1.021767 2.922522 4.310440 2.124597 3.284493 2.780913 4.487303 4.838965 2.995111 2.433965 0.000000 7.006231 5.231654 7.567727 8.022644 7.206707 1.021735 2.921419 4.310648 2.124772 2.778472 3.284045 4.818531 4.505338 2.435943 2.995269 1.711930 0.000000 2.299336 2.345195 1.003318 3.448630 3.239876 6.781102 4.351798 3.708238 5.850921 4.053459 4.490914 4.436655 3.953537 6.043807 6.343455 7.082980 6.823510 0.000000 C3H9NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:7,9,8,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s7;s6s7;s7;s7;s8;s8;s9;s9;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 3.2562119 0.4677293 0.4580528 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= 2926 NPrTT= 14411 LenC2= 2657 LenP2D= 8924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -871.992602997453 -872.158078606406 -0.165475608954 -871.795522084019 0.362556522387 -871.435195817255 0.360326266764 -871.435147621151 0.000048196104 -871.827936056310 -0.392788435159 -871.719558768117 0.108377288193 -868.638106047197 3.081452720920 -872.267184772662 -3.629078725465 -872.262611605108 0.004573167554 -872.380860949891 -0.118249344782 -872.566019408860 -0.185158458969 -872.576079165372 -0.010059756513 -872.587029590745 -0.010950425373 -872.588245315728 -0.001215724983 -872.588294850100 -0.000049534372 -872.588319296361 -0.000024446261 -872.588323101248 -0.000003804887 -872.588323277249 -0.000000176001 -872.588323289263 -0.000000012015 -872.588323292250 -0.000000002986 -872.588323292555 -0.000000000306 -872.588323292571 -0.000000000016 -872.588323292579 -0.000000000008 -872.588323292581 -0.000000000002 -872.588323293 25 8.694388279013e+02 -3.183060777513e+03 8.790245121290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24035577. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24023284. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.39D-15 1.75D-09 XBig12= 3.41D+03 5.68D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.39D-15 1.75D-09 XBig12= 2.85D+02 3.78D+00. 54 vectors produced by pass 2 Test12= 5.39D-15 1.75D-09 XBig12= 2.65D+00 2.88D-01. 54 vectors produced by pass 3 Test12= 5.39D-15 1.75D-09 XBig12= 3.75D-03 8.64D-03. 34 vectors produced by pass 4 Test12= 5.39D-15 1.75D-09 XBig12= 8.63D-07 9.92D-05. 5 vectors produced by pass 5 Test12= 5.39D-15 1.75D-09 XBig12= 3.52D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 5.39D-15 1.75D-09 XBig12= 5.87D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.158 -2.525 72.975 2.540 -0.884 69.368 710.969 -18.686 170.111 19.712 7.047 178.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.300S 2018-04-16T11:24:24.000+02:00 -88.33917 -18.82486 -18.82132 -18.80962 -18.80865 -14.00345 -9.97508 -9.95226 -9.92494 -7.92834 -5.94795 -5.94737 -5.94561 -1.03118 -0.94333 -0.93918 -0.92319 -0.82813 -0.72090 -0.64946 -0.60483 -0.56107 -0.51090 -0.48622 -0.47482 -0.44962 -0.43369 -0.42766 -0.39736 -0.37758 -0.37483 -0.36251 -0.34359 -0.32266 -0.30180 -0.29740 -0.28847 -0.28194 -0.26740 -0.26063 -0.20417 -0.16205 -0.10710 -0.03838 0.01742 0.03071 0.03845 0.06475 0.07945 0.10203 0.10672 0.12113 0.14695 0.17211 0.17384 0.18207 0.19455 0.20783 0.23980 0.26599 0.28068 0.28744 0.32293 0.33199 0.36200 0.38319 0.41180 0.42832 0.45496 0.47377 0.48782 0.54383 0.56461 0.58240 0.59758 0.61280 0.62345 0.65468 0.67919 0.71246 0.72907 0.73767 0.75457 0.79091 0.83542 0.85385 0.86154 0.91531 0.92922 0.94586 0.95322 0.97380 1.01361 1.03018 1.09883 1.11898 1.14557 1.21752 1.30229 1.34371 1.40613 1.44211 1.69778 4.99343 4.99595 5.04016 7.08898 22.44521 22.55374 22.61308 31.42950 41.34354 41.36887 41.38290 41.48116 191.28464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C H H H H H H H H H 1.176407 -0.429034 -0.547240 -0.457135 -0.482112 -0.544449 -0.371763 -0.255080 -0.373392 0.214996 0.222525 0.217796 0.232832 0.216948 0.216579 0.284579 0.283709 0.393834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O O N C C C 1.176407 -0.429034 -0.153406 -0.457135 -0.482112 0.023838 0.065759 0.195548 0.060135 0.00000 -2.50031229e+00 7.84184579e-01 -2.24586795e-01 2.37158498e+02 -2.52515181e+00 7.29746446e+01 2.54021570e+00 -8.83824518e-01 6.93683699e+01 -11.3240 -9.1263 0.0006 0.0015 0.0020 2.7327 29.7541 40.0418 70.6167 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 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 29.3716 39.9769 70.6094 97.6164 121.9792 129.9866 164.2054 201.1732 240.9625 278.5163 294.4049 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