Gaussian 09 GINC-KIMIK2025 CBGUSER 000244932 EM64L-G09RevD.01 23-Jan-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 198.17749999999995 0 1 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10614.inp" -scrdir="/scratch/" chk=000244932.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 000244932 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 32 16 16 14 12 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 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 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 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 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 6 12 13 14 13 9 23 24 6 7 8 15 16 10 17 11 18 10 11 19 20 13 21 22 25 26 27 1.8252 1.8084 1.3853 1.452 1.2052 1.4141 1.0089 1.0089 1.4891 1.4053 1.4059 1.1121 1.1052 1.3921 1.0905 1.3917 1.0909 1.4121 1.4125 1.0863 1.0864 1.4929 1.1076 1.1132 1.0955 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 9 9 23 6 6 7 1 1 1 5 5 15 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 1 1 1 13 13 21 2 2 3 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 14 23 24 24 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 10 11 11 9 19 19 9 20 20 13 21 22 21 22 22 3 12 12 25 26 27 26 27 27 102.7207 116.6111 116.6658 116.6716 112.4318 120.4423 120.3478 119.2085 104.0858 110.0851 110.5509 112.8135 112.8435 106.5152 120.8198 119.821 119.3591 120.8096 119.7313 119.4588 119.9827 119.9803 119.9257 119.6105 120.0112 120.3679 119.6196 120.0153 120.3538 107.1298 112.0976 107.8381 112.253 110.5906 106.8772 121.7577 108.4835 129.7554 110.1906 102.8785 108.8173 111.9414 110.5983 112.1184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 14 14 13 13 13 23 23 24 24 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 4 4 11 11 4 4 10 10 1 1 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 12 12 12 13 13 14 14 14 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 15 16 13 21 22 3 12 25 26 27 10 11 10 11 1 15 16 1 15 16 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 2 3 2 3 2 3 170.8464 49.6893 -67.7192 -78.3141 45.2471 162.6223 2.5033 -178.1096 -48.8873 -168.3907 72.534 160.4665 -23.371 23.5707 -160.2669 93.5001 -147.182 -26.3957 -86.0727 33.2452 154.0315 179.6352 -0.4376 -0.7872 179.14 -179.6664 0.5375 0.7556 -179.0405 0.6672 179.4956 -179.2603 -0.4319 -0.6047 -179.3823 179.1919 0.4143 175.6585 -3.1657 -0.5061 -179.3303 -175.6894 3.084 0.4753 179.2487 78.5432 -102.1347 -44.9224 134.3997 -164.1849 15.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5867 LenP2D= 19151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.06D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00289 0.00647 0.00857 0.00923 0.00959 0.01503 0.01560 0.01819 0.01929 0.01952 0.02038 0.02043 0.02087 0.02091 0.02123 0.02128 0.04360 0.06066 0.06408 0.07027 0.07268 0.10175 0.10290 0.10544 0.11601 0.13462 0.14007 0.15621 0.15907 0.15993 0.16000 0.16000 0.16003 0.16006 0.16016 0.16042 0.18209 0.21796 0.22001 0.22923 0.22999 0.24019 0.24781 0.24996 0.25004 0.25050 0.25855 0.26940 0.29880 0.32259 0.32570 0.32870 0.33122 0.33547 0.34131 0.34280 0.34313 0.34523 0.34726 0.34821 0.35240 0.35308 0.38571 0.40775 0.41315 0.43200 0.44164 0.44663 0.45592 0.46157 0.46460 0.47300 0.51245 0.97057 RFO step: Lambda=-6.21341392D-08. 1 2 3 0.00117545 0.00000103 0.00000000 0.00000103 0.00000041 0.00000041 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 R27 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 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 3.64992 3.59675 2.65579 2.80344 2.36427 2.63749 1.91914 1.91912 2.84254 2.68326 2.68389 2.08119 2.08473 2.65902 2.07318 2.65777 2.07279 2.69430 2.69525 2.07314 2.07321 2.85728 2.08170 2.07776 2.08407 2.07692 2.08455 1.73432 2.01158 2.10922 2.10952 2.06387 2.11559 2.11319 2.05436 1.91399 1.84776 1.85396 1.97070 1.95700 1.91360 2.12149 2.08122 2.08047 2.12123 2.08008 2.08187 2.10852 2.10744 2.06722 2.10080 2.09438 2.08800 2.10125 2.09480 2.08713 1.94476 1.88616 1.84899 1.94308 1.90967 1.92899 2.14304 1.93058 2.20946 1.92366 1.82999 1.92344 1.94083 1.90376 1.94147 3.06913 0.93808 -1.09574 -1.45706 0.68304 2.75072 0.02769 -3.09927 -1.03116 -3.12136 1.07097 -3.12350 0.02173 -0.01874 3.12648 1.58581 -2.64149 -0.46929 -1.54457 0.51131 2.68352 -3.13952 0.00115 -0.00877 3.13190 3.13942 0.00161 0.00867 -3.12915 0.00462 -3.13652 -3.13605 0.00600 -0.00440 3.13738 3.13341 -0.00799 -3.13809 0.00304 -0.00005 3.14108 3.13799 -0.00379 -0.00005 3.14135 1.40661 -1.71966 -0.70045 2.45646 -2.83776 0.31915 0.00004 0.00000 -0.00009 -0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 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 -0.00006 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00029 -0.00021 0.00014 -0.00001 -0.00005 -0.00004 -0.00004 -0.00015 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00019 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00015 0.00018 0.00005 0.00005 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00021 -0.00019 0.00013 0.00018 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00015 -0.00025 0.00000 0.00030 0.00007 0.00002 -0.00003 0.00018 -0.00015 -0.00012 -0.00006 -0.00004 0.00003 0.00007 0.00011 0.00046 0.00043 0.00056 0.00009 0.00020 0.00009 0.00012 0.00001 -0.00169 -0.00163 -0.00171 -0.00116 -0.00147 0.00128 0.00098 -0.00045 -0.00063 -0.00033 -0.00046 -0.00064 -0.00035 0.00003 0.00002 0.00004 0.00003 -0.00005 0.00000 -0.00007 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00005 0.00011 -0.00001 0.00005 -0.00032 -0.00028 -0.00003 0.00001 0.00029 0.00024 0.00000 -0.00006 -0.00017 -0.00028 0.00005 -0.00006 -0.00022 -0.00033 0.00002 -0.00010 -0.00011 -0.00010 -0.00005 0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00009 0.00000 0.00000 0.00003 0.00000 0.00002 0.00019 -0.00015 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00006 0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00012 0.00023 0.00002 0.00004 -0.00004 -0.00015 0.00004 -0.00006 0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00003 0.00002 0.00050 0.00049 0.00051 -0.00023 -0.00009 -0.00014 0.00018 0.00025 -0.00064 -0.00056 -0.00058 -0.00086 -0.00084 0.00075 0.00077 -0.00032 -0.00036 -0.00037 -0.00026 -0.00029 -0.00030 0.00003 0.00004 -0.00004 -0.00002 0.00004 -0.00006 0.00010 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00013 -0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00007 0.00001 0.00008 0.00003 0.00014 0.00021 -0.00011 -0.00003 0.00007 0.00015 0.00032 0.00019 -0.00032 0.00003 -0.00006 0.00003 -0.00003 -0.00003 -0.00017 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00010 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00002 0.00006 0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00023 -0.00013 0.00016 0.00019 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00027 -0.00002 0.00002 0.00034 0.00004 -0.00013 0.00001 0.00012 -0.00013 -0.00013 -0.00010 0.00000 -0.00001 0.00010 0.00014 0.00095 0.00092 0.00108 -0.00014 0.00010 -0.00005 0.00030 0.00026 -0.00233 -0.00219 -0.00229 -0.00203 -0.00231 0.00203 0.00175 -0.00077 -0.00099 -0.00070 -0.00072 -0.00094 -0.00065 0.00005 0.00006 0.00000 0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00008 0.00004 -0.00004 0.00008 -0.00032 -0.00028 -0.00004 -0.00001 0.00036 0.00024 0.00008 -0.00003 -0.00003 -0.00007 -0.00006 -0.00009 -0.00015 -0.00018 3.65023 3.59694 2.65548 2.80347 2.36421 2.63753 1.91911 1.91909 2.84237 2.68325 2.68387 2.08120 2.08473 2.65899 2.07317 2.65776 2.07279 2.69430 2.69523 2.07311 2.07318 2.85717 2.08170 2.07777 2.08406 2.07690 2.08451 1.73437 2.01160 2.10929 2.10958 2.06387 2.11560 2.11318 2.05435 1.91394 1.84754 1.85383 1.97087 1.95719 1.91360 2.12150 2.08120 2.08049 2.12125 2.08005 2.08188 2.10850 2.10745 2.06724 2.10079 2.09440 2.08800 2.10122 2.09481 2.08715 1.94449 1.88614 1.84900 1.94343 1.90971 1.92886 2.14305 1.93070 2.20933 1.92353 1.82989 1.92344 1.94082 1.90387 1.94161 3.07008 0.93900 -1.09467 -1.45720 0.68315 2.75067 0.02799 -3.09901 -1.03349 -3.12355 1.06868 -3.12553 0.01942 -0.01671 3.12823 1.58503 -2.64248 -0.46999 -1.54529 0.51038 2.68287 -3.13946 0.00121 -0.00877 3.13190 3.13941 0.00155 0.00870 -3.12916 0.00462 -3.13655 -3.13605 0.00596 -0.00448 3.13741 3.13338 -0.00792 -3.13841 0.00276 -0.00010 3.14107 3.13835 -0.00354 0.00003 3.14132 1.40658 -1.71973 -0.70051 2.45637 -2.83791 0.31897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.004732 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305646e-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 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 6 12 13 14 13 9 23 24 6 7 8 15 16 10 17 11 18 10 11 19 20 13 21 22 25 26 27 1.9315 1.9033 1.4054 1.4835 1.2511 1.3957 1.0156 1.0156 1.5042 1.4199 1.4203 1.1013 1.1032 1.4071 1.0971 1.4064 1.0969 1.4258 1.4263 1.0971 1.0971 1.512 1.1016 1.0995 1.1028 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 9 9 23 6 6 7 1 1 1 5 5 15 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 1 1 1 13 13 21 2 2 3 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 14 23 24 24 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 10 11 11 9 19 19 9 20 20 13 21 22 21 22 22 3 12 12 25 26 27 26 27 27 99.3695 115.2551 120.8497 120.8666 118.2512 121.2143 121.0768 117.7059 109.6635 105.869 106.2242 112.9131 112.1276 109.641 121.5523 119.2454 119.2023 121.5375 119.1797 119.2825 120.8093 120.7476 118.4428 120.367 119.9993 119.6338 120.3927 120.0234 119.5839 111.4265 108.0688 105.9391 111.3304 109.4162 110.5228 122.7871 110.6141 126.5928 110.2175 104.8508 110.2051 111.2016 109.0777 111.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 6 14 14 13 13 13 23 23 24 24 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 4 4 11 11 4 4 10 10 1 1 21 21 22 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 6 6 6 12 12 12 13 13 14 14 14 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 5 15 16 13 21 22 3 12 25 26 27 10 11 10 11 1 15 16 1 15 16 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 2 3 2 3 2 175.8483 53.7479 -62.7814 -83.4836 39.1354 157.6045 1.5864 -177.5752 -59.081 -178.8408 61.3623 -178.9634 1.2448 -1.0739 179.1343 90.8601 -151.3465 -26.8882 -88.4973 29.2961 153.7544 -179.8811 0.0661 -0.5027 179.4445 179.8758 0.092 0.4965 -179.2873 0.2646 -179.7091 -179.6826 0.3437 -0.2523 179.7585 179.5313 -0.4579 -179.7995 0.1743 -0.0031 179.9708 179.7936 -0.2171 -0.003 179.9863 80.593 -98.5292 -40.1329 140.745 -162.5918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144157 0.000000 3.512470 2.264726 0.000000 6.381658 8.208060 9.108887 0.000000 2.621442 4.239669 5.460861 4.222300 0.000000 1.825219 3.008407 4.409971 5.711225 1.489142 0.000000 3.444089 5.487295 6.668760 3.714664 1.405269 2.512547 0.000000 3.361665 4.519442 5.576698 3.714575 1.405871 2.511879 2.424753 0.000000 5.063224 6.847279 7.840068 1.414111 2.809917 4.299059 2.423756 2.423784 0.000000 4.606067 6.671228 7.763192 2.447358 2.432553 3.794914 1.392109 2.804779 1.412099 0.000000 4.543613 5.893508 6.839096 2.447635 2.432561 3.794071 2.804636 1.391655 1.412454 2.445218 0.000000 1.808394 2.336493 2.445929 8.115187 4.112829 2.838193 5.012157 4.817521 6.761345 6.281145 6.125042 0.000000 2.662607 1.385299 1.205187 8.453237 4.548362 3.346490 5.716987 4.877742 7.118059 6.901014 6.216940 1.492921 0.000000 4.396642 1.452021 2.684468 8.768448 5.136090 4.134160 6.478361 5.072292 7.481249 7.531353 6.351275 3.695881 2.414422 0.000000 2.441772 2.220038 3.990143 6.234372 2.176800 1.112076 3.396357 2.713445 4.839506 4.564161 4.076914 2.933683 2.952581 3.156589 0.000000 2.443157 3.463499 5.023148 6.230680 2.171805 1.105163 2.685604 3.411749 4.836878 4.058546 4.575360 3.101239 3.860948 4.683930 1.776752 0.000000 3.558490 5.705644 6.912655 4.591687 2.165229 2.723122 1.090527 3.414485 3.410588 2.148451 3.895141 4.951519 5.880775 6.844854 3.716287 2.475814 0.000000 3.412831 3.910675 4.893816 4.592861 2.165090 2.720333 3.414095 1.090869 3.411641 3.895617 2.149397 4.592170 4.327818 4.233203 2.524510 3.742081 4.317040 0.000000 5.404886 7.618150 8.700948 2.684070 3.415074 4.663326 2.151911 3.890989 2.173709 1.086286 3.431980 7.063572 7.811329 8.540972 5.502368 4.750038 2.470130 4.981788 0.000000 5.310199 6.381203 7.196346 2.684134 3.415303 4.662398 3.890918 2.151620 2.173953 3.431908 1.086374 6.816243 6.716527 6.626877 4.776779 5.520539 4.981387 2.471606 4.334225 0.000000 2.450333 2.529737 3.230708 8.499567 4.349110 2.924255 5.119094 5.251203 7.110103 6.474433 6.579747 1.107623 2.169807 3.945742 3.005127 2.792561 4.877242 5.118974 7.186091 7.353838 0.000000 2.396393 3.293265 2.670222 8.760531 4.948867 3.795107 5.719982 5.649755 7.457414 6.943243 6.884362 1.113155 2.153331 4.539524 4.015015 4.012040 5.586616 5.455326 7.657313 7.562325 1.783774 0.000000 6.954933 8.514949 9.409524 1.008915 4.772672 6.242737 4.485043 4.005597 2.073210 3.317486 2.627433 8.642044 8.824107 8.919175 6.621713 6.844192 5.432000 4.719501 3.647851 2.456363 9.069300 9.325173 0.000000 6.983954 8.899971 9.889854 1.008883 4.772854 6.243269 4.006421 4.484814 2.073247 2.627923 3.317419 8.719291 9.166814 9.528268 6.836223 6.616827 4.718934 5.432803 2.457386 3.647360 9.017660 9.356071 1.677070 0.000000 5.040129 2.099169 2.522997 9.779591 6.117687 5.039430 7.446359 6.078913 8.496390 8.530994 7.356689 4.028228 2.630994 1.095497 4.134064 5.534877 7.759263 5.220759 9.532132 7.602441 4.285499 4.677860 9.930649 10.555394 0.000000 4.955580 2.003599 3.717587 8.874579 5.276952 4.298779 6.565886 5.255017 7.588305 7.610333 6.502896 4.330964 3.259885 1.094389 3.222295 4.695769 6.906330 4.482844 8.596975 6.798016 4.345086 5.272209 9.002977 9.579513 1.814871 0.000000 4.411599 2.081071 2.846389 8.211387 4.936160 4.205221 6.332938 4.589849 7.002530 7.241352 5.764806 4.078176 2.778466 1.094290 3.266229 4.961851 6.857321 3.620892 8.295013 5.896745 4.544820 4.892454 8.275697 9.036598 1.800302 1.815761 0.000000 1.4316097 0.2640305 0.2442351 -9.94783 -9.94413 -9.93060 -9.91379 -9.90027 -9.89799 -9.89773 -9.89472 -9.89426 -7.67846 -5.70224 -5.69629 -5.68684 -1.02900 -0.94712 -0.84206 -0.77819 -0.75293 -0.70114 -0.67681 -0.66104 -0.62615 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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|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|V|V|V|V|V|V|V -88.07500 -18.80183 -18.75969 -14.00323 -10.02588 -9.94783 -9.94413 -9.93060 -9.91379 -9.90027 -9.89799 -9.89773 -9.89472 -9.89426 -7.67846 -5.70224 -5.69629 -5.68684 -1.02900 -0.94712 -0.84206 -0.77819 -0.75293 -0.70114 -0.67681 -0.66104 -0.62615 -0.56499 -0.55673 -0.52309 -0.50940 -0.47162 -0.46760 -0.45818 -0.43710 -0.42804 -0.41304 -0.40061 -0.39686 -0.38238 -0.37685 -0.37567 -0.36653 -0.35189 -0.34488 -0.33095 -0.31535 -0.30396 -0.29711 -0.27642 -0.26000 -0.25776 -0.23460 -0.22461 -0.18704 -0.17161 -0.04165 -0.02996 -0.02042 0.03007 0.04926 0.06198 0.06758 0.08722 0.09948 0.11043 0.11456 0.12465 0.13542 0.14283 0.15092 0.15667 0.16216 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3.433887 4.900089 4.100981 4.613251 3.054361 3.936489 4.995137 1.801860 0.000000 3.694945 6.005431 7.169942 4.616002 2.177577 2.755176 1.097080 3.427708 3.446545 2.165596 3.913742 5.038579 6.095017 7.264243 3.757834 2.503109 0.000000 3.645437 4.347746 5.539706 4.615825 2.176993 2.751425 3.427010 1.096875 3.447087 3.914009 2.165705 4.887182 4.819430 4.836492 2.529703 3.764523 4.337545 0.000000 5.621005 7.999292 9.129421 2.694242 3.456658 4.721358 2.174181 3.914204 2.187037 1.097057 3.447189 7.255167 8.154899 9.071829 5.564983 4.798095 2.490884 5.011054 0.000000 5.589522 6.837806 7.908729 2.692671 3.456535 4.719659 3.913767 2.173876 2.186976 3.446808 1.097094 7.151394 7.247724 7.265804 4.818176 5.564969 5.010828 2.491885 4.357888 0.000000 2.477240 2.552518 3.275066 8.558789 4.327521 2.860597 5.083559 5.304515 7.169608 6.471662 6.647344 1.101590 2.170571 4.004178 2.912924 2.608106 4.800796 5.208307 7.173335 7.454328 0.000000 2.445588 3.322134 2.643507 9.105220 5.114918 3.850175 5.856442 5.939581 7.766212 7.146754 7.214907 1.099504 2.144846 4.564886 4.019789 3.915917 5.631873 5.782830 7.839030 7.949870 1.808772 0.000000 7.216890 9.006298 10.064142 1.015564 4.865847 6.351128 4.558775 4.066814 2.105476 3.376362 2.669317 8.955122 9.331692 9.600560 6.738698 6.957796 5.510183 4.774545 3.706696 2.475977 9.162806 9.661910 0.000000 7.228275 9.382285 10.470879 1.015554 4.866776 6.352656 4.068481 4.558954 2.105639 2.670458 3.376395 8.989954 9.627934 10.197723 6.965911 6.726356 4.775789 5.510497 2.478633 3.705220 9.073944 9.627309 1.743297 0.000000 5.331865 2.132579 2.688545 10.445027 6.604602 5.404087 7.905126 6.713070 9.147671 9.067785 8.040405 4.128139 2.721639 1.102844 4.508575 5.774976 8.127252 5.911137 10.046343 8.347711 4.347244 4.739167 10.681373 11.252280 0.000000 5.202667 2.060228 3.797741 9.278775 5.659649 4.652656 6.978903 5.636396 8.026323 8.041863 6.898592 4.458620 3.322131 1.099059 3.590846 5.060476 7.316917 4.828008 9.040604 7.167161 4.486477 5.364327 9.482152 10.103050 1.816838 0.000000 4.678011 2.132613 2.738461 9.104545 5.624485 4.714498 7.016988 5.425926 7.881748 8.018277 6.657882 4.111913 2.738215 1.103094 3.790237 5.392348 7.451924 4.493278 9.062159 6.828284 4.580510 4.848525 9.235088 9.975345 1.796756 1.817444 0.000000 1.4480505 0.2337883 0.2165177 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5769 LenP2D= 18646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.979019670790 -990.980889274577 -0.001869603787 -991.165181564062 -0.184292289485 -991.137345072512 0.027836491550 -991.257883442947 -0.120538370435 -991.266381428534 -0.008497985587 -991.266878970837 -0.000497542303 -991.267058340278 -0.000179369441 -991.267066356207 -0.000008015929 -991.267065001481 0.000001354726 -991.267065053268 -0.000000051787 -991.267065135166 -0.000000081898 -991.267065259666 -0.000000124501 -991.267065284354 -0.000000024688 -991.267065285100 -0.000000000746 -991.267065285156 -0.000000000055 -991.267065285156 0.000000000000 -991.267065285 17 9.881540324757e+02 -4.248727499721e+03 1.310433565904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02962130e-01 -1.18025919e+00 9.16839285e-01 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019571857 0.024546016 -0.020408672 0.008288770 -0.002541507 0.017641186 -0.038363396 0.008482741 -0.059909098 -0.007960498 -0.003084426 0.007285322 0.000419671 -0.005642440 0.008525465 -0.004182535 -0.020191045 0.017068421 -0.001839287 0.002584377 0.004511426 -0.005012828 -0.002714374 -0.000947313 0.016043095 0.000298892 -0.008846118 0.003899523 -0.000051920 -0.001793053 0.002659833 -0.000455750 -0.002070701 -0.026411503 0.021269381 0.009951119 0.018043926 -0.000276921 0.047924937 -0.000328415 -0.005111932 0.002928273 0.003749255 0.006110764 -0.002552469 0.001656025 0.002632877 -0.000903467 -0.001364099 0.002169212 0.003315054 -0.003567796 -0.001340237 -0.000847182 0.006230849 0.002583203 0.001980648 0.001946949 -0.004136107 -0.005287353 0.001787445 -0.003387261 -0.003040033 0.002636929 -0.007680327 -0.000619852 -0.000267816 -0.007316403 -0.010158572 0.008890631 0.007002162 0.005415115 -0.004533068 -0.001803545 -0.002405179 -0.001798911 -0.006732425 -0.001058672 -0.000194604 -0.005213005 -0.005699233 0.059909098 0.012642799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.286342815774 -991.286364335893 -0.000021520119 -991.286363871082 0.000000464812 -991.286364428219 -0.000000557137 -991.286364436203 -0.000000007984 -991.286364439114 -0.000000002911 -991.286364439457 -0.000000000344 -991.286364439435 0.000000000023 -991.286364439454 -0.000000000019 -991.286364439 9 9.872741397775e+02 -4.184061098925e+03 1.278727239923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V -88.075198 -18.808226 -18.760193 -14.009908 -10.029040 -9.951493 -9.950786 -9.935178 -9.920727 -9.904177 -9.901889 -9.901614 -9.898533 -9.898451 -7.675236 -5.699122 -5.694162 -5.683750 -1.006379 -0.929399 -0.841580 -0.765858 -0.730927 -0.691400 -0.671703 -0.654480 -0.622614 -0.567145 -0.555621 -0.523315 -0.505866 -0.474873 -0.474082 -0.446595 -0.425881 -0.423437 -0.411818 -0.401738 -0.384026 -0.382000 -0.371706 -0.370656 -0.365520 -0.347275 -0.343041 -0.330505 -0.313243 -0.305292 -0.295052 -0.278957 -0.258299 -0.256898 -0.230165 -0.221755 -0.185609 -0.170801 -0.059237 -0.032354 -0.029131 0.017236 0.037407 0.048563 0.056083 0.090753 0.097570 0.102547 0.105315 0.119020 0.131164 0.137675 0.151782 0.157162 0.159885 0.161311 0.170787 0.178789 0.184035 0.184662 0.205169 0.219993 0.225730 0.230194 0.240060 0.252995 0.269972 0.272648 0.284236 0.289435 0.299804 0.307985 0.312009 0.318530 0.336065 0.347327 0.350726 0.354323 0.361916 0.364917 0.368394 0.373907 0.396244 0.409405 0.417248 0.426372 0.430343 0.435952 0.445583 0.448860 0.460693 0.490589 0.506391 0.515952 0.523952 0.528450 0.594748 0.623468 0.630997 0.636461 0.649031 0.666148 0.670733 0.688097 0.707922 0.726051 0.747057 0.756127 0.778271 0.801178 0.819836 0.826576 0.837638 0.879029 0.901452 0.932810 0.953268 0.965091 0.982134 0.987402 1.020189 1.025259 1.044591 1.045988 1.071376 1.096175 1.112497 1.123423 1.164687 1.183864 1.211840 1.278220 1.323172 1.332271 1.409832 1.468554 1.639148 1.669873 5.159300 5.165156 5.252682 7.393510 22.304479 22.373319 22.498939 22.529645 22.579082 22.592261 22.622328 22.678895 22.703452 22.784376 31.490339 41.491714 41.524324 191.626382 121.096351 29.116491 29.117214 22.047119 15.958033 15.958070 15.958699 15.955732 15.956432 15.955811 15.955181 15.955356 15.954970 15.955331 18.393990 17.453822 17.461235 17.474826 2.490068 2.826177 1.850286 1.542975 1.676278 1.590927 1.593518 1.774101 1.673901 1.972121 1.373451 1.584557 1.818240 1.351883 1.257800 1.373687 1.426606 1.346610 1.641904 1.274907 1.404168 1.441403 1.417727 1.250841 1.445696 1.277208 1.276912 1.392792 1.748210 1.962407 1.365160 1.749639 1.831912 1.931938 2.394304 1.143464 1.910479 1.528147 2.324458 1.365455 1.770961 1.781258 1.920611 2.124514 1.295932 1.277828 1.232692 1.199161 1.264508 1.576564 1.239850 1.611606 1.471214 1.277784 1.354210 1.281887 1.451088 1.297002 1.494542 1.391643 1.820920 0.885300 1.567112 1.341387 1.399110 1.279432 1.347546 1.669853 1.369579 1.030590 1.440244 1.262188 1.185190 2.156756 1.312823 1.578484 1.519510 1.619955 2.052789 1.903458 1.657870 1.887317 1.860691 2.108963 1.747059 1.871845 2.034126 2.522449 2.223154 2.035245 1.898474 2.192736 2.553829 2.880859 1.944390 2.160756 2.564099 2.703371 2.574151 2.606422 2.548117 2.195817 2.580432 2.253907 2.530885 2.537225 2.473100 2.499209 2.422187 2.800030 2.798093 2.721689 2.734800 2.902144 3.164730 2.901292 3.012985 3.049454 3.042523 3.043355 2.683978 2.844766 2.945961 2.715519 2.949464 2.674994 2.553940 2.699725 2.825786 2.483227 2.819660 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-0.70211 0.12775 0.19008 0.06145 -0.25359 -0.27853 0.05547 0.34402 -0.14515 -0.00411 0.01421 -0.04343 0.01929 0.10107 -0.02880 0.09997 -0.00685 -0.02219 -0.04486 0.01734 -0.08016 0.01420 0.01726 -0.06447 0.11942 0.13720 0.30694 -0.05195 0.14330 -0.26265 -0.08768 -0.10814 -0.20034 -0.11026 0.00698 -0.10047 -0.04900 0.03588 -0.16156 0.06738 0.06306 0.08823 0.29990 0.36434 0.10961 -0.38840 0.07602 -0.22882 0.27113 -0.01597 -0.38744 -0.85112 -0.96801 0.65696 0.03001 0.05206 0.06462 -0.10626 0.15144 0.21201 0.71187 -0.30467 -0.98254 -1.57545 -0.40931 1.02272 -0.05355 0.11795 -0.22202 -0.03964 -0.11969 0.01372 0.18661 0.04637 -0.01853 0.02212 0.33432 0.47287 -0.01629 -0.01424 -0.00243 -0.02232 -0.00558 0.02250 -0.17921 -0.00082 0.00292 -0.01086 0.00495 0.00152 -0.00141 0.00163 -0.00025 0.05950 0.00993 -0.00441 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74110 1.22727 0.97873 1.00797 1.08053 0.88071 1.78876 1.80179 1.80286 0.21319 0.21094 0.21079 0.56575 0.73512 0.74915 0.40161 0.70458 0.72889 1.13243 0.85928 0.95363 0.88786 1.21136 0.98237 1.21489 0.43253 0.16133 0.43716 1.13255 0.85915 0.97847 0.85350 1.04388 1.29506 1.03375 0.30533 0.44512 0.28913 1.15902 0.83142 0.81019 0.75555 0.95390 1.10423 1.09817 0.19829 0.39514 0.38788 1.17434 0.81410 0.74778 0.38042 0.88416 0.85706 0.86025 -0.19689 -0.00627 -0.01511 1.17434 0.81409 0.71362 0.87674 0.89604 0.86474 0.88079 0.13342 0.24088 0.23280 1.17442 0.81405 0.75454 0.54391 0.91448 0.84198 0.84629 0.03396 0.20870 0.23194 1.17442 0.81404 0.75459 0.54500 0.92883 0.83755 0.83641 0.13285 0.17645 0.15838 1.17445 0.81413 0.76995 0.31517 0.84204 0.85710 0.85246 -0.08800 -0.01497 -0.00838 1.17432 0.81416 0.74458 0.52946 0.92579 0.85446 0.85363 0.17710 0.16686 0.16397 1.17432 0.81416 0.74472 0.52993 0.90426 0.86335 0.86616 0.08740 0.20625 0.21337 1.17428 0.81418 0.71353 0.83959 0.81762 0.91959 0.92977 0.12580 0.21829 0.21464 1.17470 0.81403 0.81177 0.20933 0.80227 0.82069 0.79868 0.08823 0.03214 0.10120 1.17437 0.81435 0.75185 0.66931 0.90313 0.78336 0.94179 0.16330 0.12044 0.17944 0.50765 0.19871 0.51158 0.23122 0.51620 0.25418 0.51610 0.25344 0.51524 0.26932 0.51525 0.26963 0.50477 0.22725 0.50429 0.20875 0.49560 0.19921 0.49560 0.19922 0.50954 0.24576 0.51329 0.25626 0.50969 0.24596 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 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.170262 -0.272838 -0.235930 -0.693808 0.500171 -0.827466 -0.364268 -0.358510 0.486039 -0.404342 -0.403916 -0.767291 0.346966 -0.501342 0.293638 0.257200 0.229619 0.230463 0.215440 0.215118 0.267977 0.286962 0.305195 0.305173 0.244695 0.230450 0.244344 0.00000 1.33755221e+00 -1.07203412e+00 5.83163591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3997 -2.7248 1.4823 4.6022 -71.3989 -87.2048 -90.3283 5.8166 -12.0183 10.4780 11.5785 -4.2275 -7.3510 5.8166 -12.0183 10.4780 239.9137 -86.9767 -10.4077 2.0100 -76.4970 8.6478 32.9655 -30.1414 -4.8625 6.0990 -4470.9620 -847.6966 -367.9926 405.4424 -250.7057 238.0687 -68.7978 30.8471 -53.4481 -930.0302 -956.7455 -188.2917 123.2135 -19.6393 72.6370 0 -991.2863644 5.544E-9 2.513E-5 8.6083037,-3.1430403,-5.4652634,4.3244918,-8.9353232,7.7901223 C01 [X(C10H13N1O2S1)] 1.3375522 -1.0720341 0.5831636 @ -0.000029162 0.000008774 -0.000031792 -0.000032145 0.000078888 -0.000039246 0.000058705 0.000003504 0.000071715 0.000011379 0.000033626 -0.000042443 -0.000037026 0.000013341 0.000009131 0.000094211 -0.000053326 0.000028649 0.000005908 -0.000006519 -0.000006021 0.000010357 0.000002471 -0.000004090 -0.000007995 -0.000013366 0.000017176 0.000002135 0.000004619 0.000009876 -0.000007093 -0.000008261 -0.000008029 -0.000013425 -0.000010886 0.000015707 -0.000009743 -0.000081423 -0.000048614 0.000001614 -0.000002847 -0.000020957 -0.000020206 0.000008125 -0.000010605 -0.000009670 -0.000006414 0.000003290 -0.000001551 -0.000007727 0.000005211 -0.000002329 0.000005441 -0.000002219 -0.000004545 -0.000010874 0.000001741 -0.000001687 0.000008405 0.000000714 -0.000003495 0.000024785 0.000007912 -0.000001066 0.000008176 0.000022337 -0.000000146 -0.000005152 0.000017582 -0.000006243 -0.000018704 0.000008257 0.000002605 0.000005756 0.000001900 -0.000000643 0.000007856 -0.000005953 0.000001259 0.000011732 -0.000001230 198.17749999999995 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244932 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11297.inp" -scrdir="/scratch/" chk=000244932-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 000244932 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 32 16 16 14 12 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 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 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 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| 0.000170 0.000046 0.088714 0.033309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.918481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.7733737994 174 400 174 56 56 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 27 27 27 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 0 198.17749999999995 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.377713 0.000000 3.660202 2.333390 0.000000 6.670903 8.646846 9.741186 0.000000 2.819289 4.598546 5.869883 4.266644 0.000000 1.931454 3.303857 4.669762 5.770848 1.504207 0.000000 3.633338 5.836635 7.036951 3.735658 1.419918 2.548053 0.000000 3.606650 4.945297 6.158093 3.735135 1.420252 2.546619 2.430738 0.000000 5.340424 7.295474 8.431980 1.395702 2.870954 4.375154 2.457866 2.458043 0.000000 4.829641 7.060971 8.219921 2.453409 2.467193 3.846619 1.407091 2.817164 1.425764 0.000000 4.808752 6.337258 7.474408 2.453094 2.466729 3.844981 2.816686 1.406429 1.426264 2.450322 0.000000 1.903317 2.399488 2.471199 8.419355 4.288101 2.924054 5.167941 5.086971 7.049261 6.487886 6.422359 0.000000 2.830434 1.405385 1.251117 8.934599 4.875768 3.560532 6.015623 5.328912 7.581194 7.264609 6.701637 1.512005 0.000000 4.652234 1.483514 2.731457 9.377649 5.622473 4.519202 6.958762 5.654030 8.094189 8.070716 6.966959 3.769013 2.440281 0.000000 2.471175 2.502113 4.225454 6.281961 2.183001 1.101320 3.433439 2.732132 4.910359 4.616953 4.117255 2.959750 3.121219 3.558049 0.000000 2.477540 3.667127 5.136520 6.271736 2.174807 1.103191 2.712489 3.433886 4.900090 4.100982 4.613251 3.054362 3.936488 4.995136 1.801860 0.000000 3.694945 6.005430 7.169942 4.616002 2.177577 2.755176 1.097079 3.427708 3.446546 2.165596 3.913741 5.038579 6.095016 7.264242 3.757834 2.503110 0.000000 3.645437 4.347746 5.539706 4.615824 2.176993 2.751426 3.427011 1.096875 3.447087 3.914009 2.165704 4.887182 4.819430 4.836492 2.529703 3.764523 4.337545 0.000000 5.621005 7.999293 9.129421 2.694243 3.456658 4.721358 2.174181 3.914204 2.187037 1.097057 3.447189 7.255168 8.154898 9.071828 5.564983 4.798095 2.490885 5.011054 0.000000 5.589522 6.837806 7.908729 2.692671 3.456535 4.719660 3.913767 2.173876 2.186976 3.446808 1.097094 7.151394 7.247724 7.265804 4.818176 5.564969 5.010828 2.491885 4.357887 0.000000 2.477240 2.552517 3.275066 8.558789 4.327521 2.860597 5.083559 5.304514 7.169608 6.471662 6.647343 1.101591 2.170571 4.004177 2.912924 2.608105 4.800795 5.208306 7.173335 7.454327 0.000000 2.445588 3.322134 2.643507 9.105220 5.114918 3.850175 5.856442 5.939582 7.766213 7.146754 7.214907 1.099504 2.144846 4.564885 4.019790 3.915917 5.631873 5.782830 7.839030 7.949870 1.808773 0.000000 7.216889 9.006298 10.064141 1.015564 4.865847 6.351128 4.558775 4.066814 2.105476 3.376362 2.669316 8.955122 9.331691 9.600559 6.738697 6.957796 5.510183 4.774544 3.706696 2.475976 9.162806 9.661910 0.000000 7.228275 9.382286 10.470879 1.015554 4.866777 6.352656 4.068481 4.558955 2.105639 2.670458 3.376396 8.989955 9.627934 10.197723 6.965911 6.726357 4.775790 5.510497 2.478633 3.705220 9.073944 9.627309 1.743298 0.000000 5.331864 2.132579 2.688544 10.445026 6.604601 5.404087 7.905127 6.713069 9.147671 9.067785 8.040405 4.128139 2.721639 1.102844 4.508575 5.774976 8.127252 5.911137 10.046343 8.347711 4.347243 4.739167 10.681372 11.252281 0.000000 5.202667 2.060228 3.797741 9.278775 5.659649 4.652656 6.978904 5.636396 8.026324 8.041864 6.898592 4.458620 3.322131 1.099059 3.590846 5.060475 7.316917 4.828009 9.040604 7.167161 4.486476 5.364327 9.482152 10.103051 1.816838 0.000000 4.678011 2.132613 2.738461 9.104544 5.624485 4.714498 7.016989 5.425926 7.881748 8.018277 6.657882 4.111913 2.738215 1.103095 3.790237 5.392347 7.451923 4.493278 9.062159 6.828284 4.580509 4.848525 9.235087 9.975345 1.796756 1.817444 0.000000 C10H13NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:14,7,8,10,11,6,12,5,9,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4;s7s9;s8s9;s1;s2s3s12;s2;s6;s6;s7;s8;s10;s11;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4480507 0.2337883 0.2165177 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= 6555 NPrTT= 32717 LenC2= 5769 LenP2D= 18646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.999625072920 -990.951235641188 0.048389431731 -991.155697757034 -0.204462115846 -991.108487495964 0.047210261070 -991.261338407799 -0.152850911835 -991.285374271478 -0.024035863679 -991.285961283441 -0.000587011963 -991.286357215503 -0.000395932062 -991.286377588105 -0.000020372602 -991.286380066964 -0.000002478859 -991.286368876600 0.000011190363 -991.286369112426 -0.000000235826 -991.286368955457 0.000000156969 -991.286369200768 -0.000000245311 -991.286369216679 -0.000000015911 -991.286369217398 -0.000000000719 -991.286369217436 -0.000000000038 -991.286369217472 -0.000000000036 -991.286369217 18 9.872740926811e+02 -4.184061401024e+03 1.278727565326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 4.67D+02 1.42D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.18D+02 2.11D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 4.84D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.86D-04 1.93D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.20D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 9.41D-13 1.21D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 4.24D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.824 -7.911 126.396 2.067 -9.402 94.783 385.042 -18.178 230.911 -0.852 -26.011 182.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.700S 2018-01-23T19:24:31.000+01:00 -88.07518 -18.80822 -18.76019 -14.00991 -10.02903 -9.95149 -9.95079 -9.93518 -9.92072 -9.90418 -9.90189 -9.90162 -9.89854 -9.89845 -7.67522 -5.69911 -5.69415 -5.68374 -1.00637 -0.92939 -0.84158 -0.76586 -0.73093 -0.69140 -0.67170 -0.65448 -0.62261 -0.56714 -0.55562 -0.52332 -0.50586 -0.47487 -0.47409 -0.44659 -0.42588 -0.42344 -0.41182 -0.40174 -0.38402 -0.38200 -0.37170 -0.37065 -0.36552 -0.34727 -0.34304 -0.33050 -0.31324 -0.30529 -0.29505 -0.27896 -0.25830 -0.25689 -0.23016 -0.22175 -0.18559 -0.17080 -0.05923 -0.03235 -0.02913 0.01724 0.03741 0.04856 0.05608 0.09075 0.09757 0.10255 0.10531 0.11902 0.13116 0.13768 0.15179 0.15716 0.15988 0.16131 0.17079 0.17879 0.18404 0.18466 0.20518 0.21999 0.22572 0.23019 0.24005 0.25297 0.26997 0.27264 0.28424 0.28942 0.29983 0.30796 0.31201 0.31854 0.33605 0.34731 0.35071 0.35438 0.36189 0.36493 0.36838 0.37387 0.39623 0.40941 0.41721 0.42635 0.43034 0.43595 0.44558 0.44885 0.46067 0.49059 0.50640 0.51596 0.52395 0.52845 0.59475 0.62346 0.63100 0.63646 0.64904 0.66613 0.67073 0.68809 0.70795 0.72606 0.74707 0.75615 0.77825 0.80118 0.81983 0.82659 0.83763 0.87902 0.90145 0.93281 0.95327 0.96509 0.98213 0.98740 1.02019 1.02526 1.04458 1.04599 1.07137 1.09618 1.11250 1.12342 1.16472 1.18389 1.21184 1.27822 1.32317 1.33227 1.40982 1.46854 1.63917 1.66987 5.15932 5.16516 5.25268 7.39352 22.30448 22.37332 22.49894 22.52965 22.57909 22.59226 22.62233 22.67890 22.70346 22.78438 31.49034 41.49172 41.52433 191.62640 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 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.170350 -0.272820 -0.235953 -0.693819 0.500314 -0.827619 -0.364306 -0.358606 0.486136 -0.404425 -0.403944 -0.767490 0.347029 -0.501427 0.293673 0.257228 0.229630 0.230484 0.215448 0.215131 0.268044 0.287001 0.305199 0.305171 0.244727 0.230480 0.244366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C C C C 0.170350 -0.272820 -0.235953 -0.083449 0.500314 -0.276719 -0.134676 -0.128122 0.486136 -0.188976 -0.188813 -0.212446 0.347029 0.218146 0.00000 -1.42163321e+00 7.01690319e-01 8.74394238e-01 2.26823805e+02 -7.91130668e+00 1.26396019e+02 2.06686540e+00 -9.40182774e+00 9.47830709e+01 -10.9817 -0.0016 -0.0015 -0.0013 1.2840 10.6107 19.5199 25.5096 41.2351 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 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|A|A|A 18.1595 25.0467 41.2087 65.7899 73.1254 87.2038 124.1549 153.6945 171.1908 234.4254 271.8127 292.5922 332.5274 358.6812 376.8471 392.5594 393.4154 409.4019 481.8803 515.6860 551.9230 629.9406 638.6420 653.0332 729.6022 736.4532 761.9423 774.7014 815.0826 828.4406 833.2316 889.7027 902.0279 941.1997 953.2636 974.6456 1001.0056 1017.4547 1100.1064 1103.5237 1113.1043 1141.6563 1148.1939 1187.7082 1223.8694 1229.6368 1230.1496 1243.9727 1317.5422 1317.9175 1389.7631 1417.1222 1422.9366 1439.0317 1451.6075 1463.5861 1466.2126 1521.2338 1581.0165 1632.6652 1643.7464 1646.0574 3004.1788 3021.3153 3049.0511 3100.9837 3106.2775 3112.9771 3114.8192 3135.0599 3139.2311 3141.7624 3147.6564 3566.8664 3707.0727 4.8105 3.9154 5.5215 4.9067 4.1446 1.1735 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