Gaussian 09 GINC-KIMIK2025 CBGUSER 000246994 EM64L-G09RevD.01 29-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 184.17409999999995 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13540.inp" -scrdir="/scratch/" chk=000246994.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 000246994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 8 5 8 14 13 6 7 9 15 10 16 12 11 17 11 18 21 19 20 1.8003 1.6943 1.2131 1.4372 1.4038 1.0234 1.1546 1.411 1.4038 1.3947 1.0874 1.3967 1.0948 1.5178 1.3994 1.09 1.3978 1.0905 1.0875 1.1191 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 8 3 3 6 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 1 1 1 8 8 19 1 3 3 3 5 5 5 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 8 14 14 6 7 7 9 15 15 10 16 16 3 12 12 11 17 17 11 18 18 10 21 21 8 19 20 19 20 20 101.076 125.6089 115.1088 119.2016 116.9042 122.5424 120.5517 119.2457 121.0111 119.7427 119.1598 120.7406 120.0993 123.9782 121.7212 114.292 120.5598 119.5458 119.8944 120.7568 119.3011 119.9421 119.7261 120.0906 120.1832 108.9317 106.9774 113.6255 108.6507 113.5723 104.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 1 1 13 13 4 4 3 3 -1 -2 181.8408 estimate D2E/DX2|estimate D2E/DX2 178.2115 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 13 13 13 8 8 14 14 5 5 14 14 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 2 2 2 3 3 3 6 6 17 17 7 7 18 18 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 19 20 6 7 6 7 2 12 2 12 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 1 19 20 1 19 20 10 21 10 21 9 21 9 21 -88.7152 154.0133 38.9817 176.4479 -4.0278 -0.2394 179.2849 2.1897 -178.8614 178.7531 -2.298 179.3887 -0.8596 -0.1457 179.606 -179.3868 0.8186 0.1207 -179.674 0.0457 179.9651 -179.7092 0.2102 0.0045 -179.9661 179.8004 -0.1702 -98.8325 17.3716 133.4405 82.1922 -161.6037 -45.5348 0.0776 179.984 -179.8415 0.0649 -0.1033 179.9903 179.8671 -0.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4421 LenP2D= 15010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00849 0.01204 0.01411 0.01622 0.01764 0.02000 0.02058 0.02085 0.02107 0.02109 0.02120 0.02126 0.02133 0.03706 0.04982 0.05143 0.06272 0.06566 0.10439 0.13787 0.15737 0.15931 0.16000 0.16006 0.16007 0.16017 0.16705 0.20401 0.22005 0.22017 0.23108 0.23586 0.24666 0.25297 0.27095 0.31654 0.32352 0.32481 0.33038 0.33939 0.34768 0.34837 0.35117 0.35175 0.36419 0.40940 0.41452 0.43133 0.43879 0.44734 0.45567 0.46018 0.47297 0.53998 0.90707 1.31527 RFO step: Lambda=-1.01138108D-07. 1 2 0.00075989 0.00000032 0.00000026 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.65946 3.28941 2.39451 2.70011 2.61917 1.93834 2.26951 2.68580 2.68328 2.66193 2.07457 2.66846 2.06190 2.90004 2.67381 2.06982 2.67097 2.07048 2.06935 2.07818 2.08328 1.71556 2.24120 1.99935 2.04128 2.03878 2.14910 2.09530 2.09596 2.09338 2.09381 2.07782 2.08980 2.11556 2.18647 2.09240 2.00390 2.09887 2.08546 2.09885 2.11549 2.07547 2.09222 2.08293 2.09887 2.10138 2.00121 1.80173 1.85811 1.89139 1.97850 1.92461 3.13212 3.12857 -1.34243 2.88726 0.86018 3.07016 -0.07423 -0.01311 3.12569 0.04695 -3.12619 3.12902 -0.04412 3.13761 -0.01328 -0.00127 3.13102 -3.13867 0.00491 0.00003 -3.13957 0.00106 3.13918 -3.13123 0.00689 0.00144 -3.14056 3.14101 -0.00099 -1.97860 0.02325 2.16578 1.19270 -3.08864 -0.94610 0.00039 3.14049 -3.13771 0.00239 -0.00165 3.14143 3.14035 0.00025 -0.00008 0.00011 0.00011 -0.00002 -0.00004 0.00001 -0.00011 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00024 0.00009 -0.00003 -0.00003 0.00002 0.00006 -0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00007 0.00009 -0.00003 -0.00007 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00005 -0.00023 0.00017 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00027 -0.00013 0.00003 -0.00018 -0.00012 0.00014 0.00022 0.00036 -0.00001 0.00015 0.00005 0.00001 -0.00008 0.00009 0.00000 -0.00017 -0.00023 -0.00025 -0.00031 -0.00010 -0.00008 -0.00002 0.00000 0.00010 0.00011 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00006 0.00015 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00047 0.00021 0.00008 -0.00002 -0.00008 0.00000 -0.00009 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00011 0.00007 0.00003 0.00005 -0.00009 0.00004 -0.00003 0.00003 0.00001 -0.00001 -0.00006 0.00006 -0.00006 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00021 0.00007 -0.00018 0.00004 -0.00008 -0.00004 0.00057 -0.00003 0.00008 0.00005 0.00047 0.00041 0.00048 0.00043 -0.00031 -0.00030 -0.00033 -0.00032 -0.00012 -0.00009 -0.00006 -0.00003 0.00015 0.00020 0.00009 0.00015 0.00002 -0.00003 -0.00001 -0.00005 -0.00008 -0.00003 -0.00013 -0.00008 -0.00049 -0.00037 -0.00057 -0.00049 -0.00038 -0.00058 -0.00001 0.00002 0.00004 0.00006 0.00004 0.00001 -0.00001 -0.00004 -0.00052 0.00045 0.00017 -0.00005 -0.00011 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00009 -0.00002 0.00005 -0.00003 0.00007 -0.00008 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00009 0.00009 0.00000 -0.00017 0.00017 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00022 0.00008 0.00010 -0.00036 -0.00007 0.00006 0.00018 0.00093 -0.00004 0.00023 0.00009 0.00047 0.00033 0.00057 0.00043 -0.00048 -0.00053 -0.00058 -0.00063 -0.00022 -0.00017 -0.00008 -0.00003 0.00025 0.00031 0.00010 0.00016 0.00002 0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00013 -0.00008 -0.00038 -0.00039 -0.00063 -0.00034 -0.00035 -0.00059 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00005 3.65894 3.28986 2.39468 2.70006 2.61906 1.93836 2.26947 2.68576 2.68332 2.66193 2.07456 2.66841 2.06191 2.90002 2.67379 2.06981 2.67096 2.07048 2.06935 2.07820 2.08326 1.71547 2.24118 1.99940 2.04124 2.03885 2.14902 2.09531 2.09594 2.09337 2.09384 2.07781 2.08971 2.11566 2.18646 2.09223 2.00407 2.09887 2.08546 2.09885 2.11549 2.07548 2.09222 2.08294 2.09886 2.10138 2.00143 1.80181 1.85820 1.89103 1.97843 1.92467 3.13229 3.12950 -1.34247 2.88750 0.86027 3.07063 -0.07390 -0.01253 3.12611 0.04647 -3.12673 3.12844 -0.04475 3.13740 -0.01346 -0.00135 3.13099 -3.13843 0.00522 0.00013 -3.13941 0.00108 3.13920 -3.13125 0.00687 0.00138 -3.14058 3.14088 -0.00107 -1.97899 0.02285 2.16515 1.19236 -3.08899 -0.94669 0.00040 3.14051 -3.13769 0.00242 -0.00164 3.14143 3.14031 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000025 0.003340 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 8 5 8 14 13 6 7 9 15 10 16 12 11 17 11 18 21 19 20 1.9365 1.7407 1.2671 1.4288 1.386 1.0257 1.201 1.4213 1.4199 1.4086 1.0978 1.4121 1.0911 1.5346 1.4149 1.0953 1.4134 1.0957 1.0951 1.0997 1.1024 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 8 3 3 6 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 1 1 1 8 8 19 1 3 3 3 5 5 5 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 8 14 14 6 7 7 9 15 15 10 16 16 3 12 12 11 17 17 11 18 18 10 21 21 8 19 20 19 20 20 98.2942 128.4113 114.5543 116.9565 116.8135 123.1346 120.0518 120.0896 119.9419 119.9664 119.0503 119.7367 121.2129 125.2752 119.8856 114.8147 120.2562 119.4883 120.2552 121.2089 118.9157 119.8754 119.3432 120.2566 120.4001 114.6609 103.2314 106.4617 108.3687 113.3598 110.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 1 13 4 3 -1 179.457 -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 13 13 13 8 8 14 14 5 5 14 14 3 3 7 7 3 3 6 6 5 5 15 15 5 5 16 16 2 2 2 3 3 3 6 6 17 17 7 7 18 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 8 19 20 6 7 6 7 2 12 2 12 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 1 19 20 1 19 20 10 21 10 21 9 21 9 -76.9157 165.4281 49.2846 175.9071 -4.2532 -0.751 179.0886 2.6901 -179.1178 179.2799 -2.528 179.772 -0.7611 -0.0729 179.3941 -179.8328 0.2812 0.0018 -179.8842 0.0608 179.8618 -179.4061 0.395 0.0825 -179.941 179.9667 -0.0567 -113.3656 1.3319 124.09 68.3366 -176.9659 -54.2078 0.0221 179.9366 -179.7774 0.137 -0.0948 179.9909 179.9289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17409999999995 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465617 0.000000 3.335284 2.312112 0.000000 2.848262 5.357247 3.830349 0.000000 4.610123 2.923394 1.437174 4.853752 0.000000 5.450027 4.313192 2.427243 4.936933 1.410979 0.000000 5.356006 2.810615 2.491346 6.083009 1.403834 2.444449 0.000000 2.705147 1.213133 1.403796 4.239887 2.526952 3.757902 3.011093 0.000000 6.744427 5.276315 3.710097 6.215643 2.420510 1.394692 2.805967 4.940121 0.000000 6.670077 4.152995 3.751759 7.151117 2.414999 2.801596 1.396694 4.405037 2.419047 0.000000 7.277568 5.218805 4.231578 7.215856 2.795640 2.426512 2.429268 5.207089 1.399354 1.397789 0.000000 1.800319 2.389881 2.455057 3.674581 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22733 0.97783 1.00718 1.10684 0.78179 1.80802 1.78870 1.79953 0.20868 0.21203 0.21005 0.83178 0.58352 0.72342 0.78678 0.25105 0.53845 1.13243 0.85925 0.97194 0.83856 1.28399 1.10702 1.02564 0.38687 0.23294 0.36189 1.15916 0.83110 0.82292 0.75820 0.97495 0.98449 1.15235 0.16114 0.14310 0.47105 1.16039 0.82961 0.95423 0.71200 0.84907 1.08130 0.80381 0.21699 0.13059 0.20237 1.17439 0.81408 0.76802 0.28752 0.80145 0.96006 0.81413 -0.10510 -0.19194 0.18403 1.17431 0.81411 0.74884 0.53853 0.92958 0.91418 0.79995 0.15566 0.11960 0.25559 1.17432 0.81408 0.75176 0.54043 0.91761 0.95040 0.77292 0.02599 0.16821 0.22391 1.17446 0.81413 0.78735 0.21754 0.89471 0.85199 0.77149 0.00485 0.05948 0.15125 1.17439 0.81414 0.75756 0.50266 0.91339 0.94344 0.76328 -0.01185 0.11591 0.22385 1.17439 0.81409 0.75629 0.52550 0.92347 0.93689 0.75835 0.03980 0.06099 0.23646 1.17437 0.81416 0.75501 0.51546 0.93713 0.91468 0.77356 0.15425 -0.02241 0.23737 1.17423 0.81408 0.71481 0.87001 0.87817 0.96551 0.85943 0.13305 0.34515 0.14332 1.17449 0.81398 0.79129 0.43843 0.82909 0.95535 0.83364 0.22891 0.14187 0.21060 0.49424 0.18047 0.51870 0.24554 0.50427 0.18809 0.51833 0.24958 0.51802 0.24937 0.49423 0.17906 0.50149 0.19382 0.51914 0.24640 -0.1131 -0.1278 -1.8839 1.8916 -75.7464 -90.6192 -83.2943 -9.3753 -6.5526 -1.6084 7.4735 -7.3992 -0.0743 -9.3753 -6.5526 -1.6084 -73.3966 -13.8599 -18.2121 -46.3218 -32.9275 -5.5472 6.4266 -5.8306 -11.1610 2.0049 -3289.0628 -964.5161 -210.4545 -58.7576 -113.6787 -59.9271 -68.1265 -40.7255 -44.4034 -731.5296 -619.9196 -186.0678 -14.3933 -37.2695 16.4718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.831769 0.000000 3.405421 2.356922 0.000000 2.941560 5.419100 3.576683 0.000000 4.702416 3.007144 1.428838 4.491143 0.000000 5.409356 4.401857 2.427689 4.377111 1.421265 0.000000 5.606737 2.931934 2.505144 5.840668 1.419929 2.461189 0.000000 2.930038 1.267122 1.386005 4.187078 2.534445 3.758697 3.068998 0.000000 6.752509 5.402003 3.728834 5.654319 2.451878 1.408634 2.838583 4.973484 0.000000 6.908419 4.295508 3.773856 6.838958 2.440782 2.817355 1.412087 4.475400 2.441263 0.000000 7.414085 5.366997 4.261265 6.774988 2.834132 2.448421 2.461723 5.270780 1.414920 1.413414 0.000000 1.936502 2.428695 2.462007 3.747541 3.850468 4.850404 4.582116 1.534637 6.186357 5.977883 6.670855 0.000000 1.740680 4.618271 3.202598 1.200970 4.352405 4.611791 5.569759 3.438243 5.962056 6.722365 6.901951 2.784337 0.000000 3.128816 3.235437 1.025725 2.634607 2.076479 2.518682 3.380231 2.064471 3.924646 4.517211 4.745926 2.541033 2.458112 0.000000 5.130982 4.901930 2.633775 3.560196 2.186947 1.097815 3.455097 4.015178 2.175843 3.915136 3.442570 4.802285 4.027016 2.271826 0.000000 5.492851 2.221000 2.753444 6.254049 2.177999 3.447665 1.091112 2.786292 3.929662 2.186642 3.454255 4.307900 5.784514 3.757577 4.353263 0.000000 7.435074 6.434556 4.595499 5.946859 3.441450 2.168612 3.933861 5.908619 1.095299 3.437580 2.182516 7.012875 6.442958 4.603948 2.496150 5.024919 0.000000 7.690945 4.726951 4.664267 7.859659 3.430092 3.913001 2.165783 5.155558 3.435604 1.095653 2.177376 6.688023 7.664795 5.490146 5.010777 2.507429 4.346157 0.000000 2.436046 2.513289 3.370470 4.741707 4.667911 5.796798 5.161912 2.151324 7.080692 6.573683 7.421321 1.099728 3.692225 3.605455 5.843776 4.670800 7.965067 7.154651 0.000000 2.485016 3.202170 2.763641 3.570722 4.152946 4.973682 5.035772 2.216322 6.340684 6.387427 6.954615 1.102425 2.821157 2.567429 4.773789 4.883309 7.083283 7.162036 1.806895 0.000000 8.483342 6.382003 5.356188 7.756382 3.929184 3.440987 3.452244 6.350619 2.182329 2.182506 1.095055 7.763086 7.939552 5.819739 4.347166 4.358805 2.518559 2.513318 8.498924 8.043326 0.000000 1.3115232 0.3903816 0.3124073 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 4851 NPrTT= 24606 LenC2= 4423 LenP2D= 14970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.89D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -929.440957731591 -929.190245774059 0.250711957533 -929.633815258262 -0.443569484203 -929.690596895578 -0.056781637316 -929.727579838863 -0.036982943285 -929.735350595441 -0.007770756578 -929.736506777451 -0.001156182011 -929.736591278815 -0.000084501364 -929.736603522979 -0.000012244163 -929.736604646788 -0.000001123810 -929.736703833887 -0.000099187098 -929.736704055518 -0.000000221631 -929.736704008948 0.000000046570 -929.736704100467 -0.000000091519 -929.736704103354 -0.000000002887 -929.736704103864 -0.000000000510 -929.736704103895 -0.000000000030 -929.736704103915 -0.000000000020 -929.736704103926 -0.000000000011 -929.736704104 19 9.268628457175e+02 -3.778001934996e+03 1.124647711492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45043199e-02 -5.02891108e-02 -7.41195388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030991726 -0.012441394 0.032090083 -0.024120048 -0.068590135 0.014838051 -0.003288873 -0.004963384 0.002079627 -0.008239136 0.100463806 -0.003130375 0.019298874 0.003899958 -0.004195643 0.002287552 -0.000393695 -0.000584623 0.002655133 -0.016644224 0.000877130 0.010023301 0.064637578 -0.021977361 -0.004164303 0.010677713 -0.000140239 -0.005984711 -0.005417024 0.001695457 -0.011045188 0.000823123 0.002247399 -0.006160520 -0.018648001 -0.038234884 0.004670398 -0.074961095 0.001356496 0.001905626 -0.000826674 -0.000308103 0.004892584 0.004446732 -0.001272806 -0.000472503 0.004451064 -0.000326754 -0.001323572 0.003555347 0.000021590 -0.001742625 -0.002844334 0.000603886 -0.005173582 0.007669644 0.007417580 0.000173225 0.004173379 0.005930286 -0.005183360 0.000931616 0.001013204 0.100463806 0.022344587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.755248381208 -929.755331896872 -0.000083515664 -929.755329610858 0.000002286014 -929.755332601609 -0.000002990751 -929.755323769950 0.000008831659 -929.755323605714 0.000000164236 -929.755323819416 -0.000000213702 -929.755323926324 -0.000000106908 -929.755324000765 -0.000000074441 -929.755324001556 -0.000000000790 -929.755324001663 -0.000000000108 -929.755324001711 -0.000000000047 -929.755324001723 -0.000000000013 -929.755324002 13 9.260661870533e+02 -3.756139036606e+03 1.114178354401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.165283 -18.764263 -14.064228 -14.050063 -10.034648 -9.988823 -9.980358 -9.966453 -9.919175 -9.917009 -9.914034 -9.911982 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74112 1.22724 0.97898 1.00676 1.11293 0.80767 1.80470 1.78714 1.80133 0.20964 0.21251 0.21019 0.78307 0.55746 0.73976 0.75459 0.27072 0.64791 1.13254 0.85916 0.97606 0.86366 1.28315 1.06728 1.02003 0.41120 0.24602 0.38279 1.15915 0.83110 0.82456 0.75101 0.98175 0.99072 1.14751 0.15490 0.12784 0.46327 1.16050 0.82955 0.96054 0.75283 0.85471 1.01569 0.81889 0.23139 0.14610 0.22742 1.17440 0.81412 0.76731 0.29768 0.80174 0.95505 0.81160 -0.11019 -0.19332 0.19327 1.17435 0.81412 0.74861 0.55698 0.92712 0.90809 0.79062 0.15168 0.11121 0.25440 1.17436 0.81410 0.75261 0.54835 0.90711 0.94868 0.76754 0.03193 0.17180 0.23032 1.17452 0.81422 0.78826 0.22937 0.88268 0.84367 0.76236 0.02022 0.05080 0.16382 1.17442 0.81416 0.75731 0.51609 0.90601 0.94044 0.75670 -0.01678 0.11604 0.23207 1.17442 0.81412 0.75645 0.53369 0.91809 0.93110 0.75212 0.04543 0.04782 0.23880 1.17441 0.81418 0.75501 0.52985 0.93240 0.90785 0.76517 0.14623 -0.01889 0.24348 1.17440 0.81403 0.72203 0.86661 0.86026 0.93578 0.83423 0.13708 0.30172 0.16847 1.17463 0.81398 0.79549 0.46573 0.81236 0.91963 0.80833 0.22014 0.13165 0.21746 0.49134 0.17870 0.51367 0.24948 0.50646 0.18846 0.51543 0.25352 0.51534 0.25538 0.50181 0.18408 0.50402 0.19124 0.51537 0.25292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C C C H H H H H H H H 0.346270 -0.241895 -0.431813 0.002379 0.488354 -0.437166 -0.346801 0.270084 -0.196459 -0.212045 -0.249700 -0.814607 -0.359397 0.329960 0.236846 0.305085 0.231052 0.229285 0.314118 0.304735 0.231715 0.00000 1.00582308e-01 2.15876115e-02 -4.32427059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2557 0.0549 -1.0991 1.1298 -71.7575 -92.5517 -84.3785 -8.0694 -4.7462 -0.4066 11.1384 -9.6558 -1.4826 -8.0694 -4.7462 -0.4066 -63.3168 -19.0483 -11.6755 -41.5450 -29.2639 1.5113 5.7870 -7.2609 -0.9840 2.4803 -3184.6317 -1073.7544 -192.2469 -46.8478 -64.5883 -63.7065 -71.2513 -11.3988 -59.3179 -701.4427 -615.6583 -198.0537 -2.6244 -12.8982 12.8654 0 -929.755324 3.83E-9 4.682E-5 8.2811251,-7.1788699,-1.1022552,-5.9994335,-3.5287045,-0.3023179 C01 [X(C9H8N2O1S1)] 0.1005823 0.0215876 -0.4324271 @ 0.000009594 -0.000135889 -0.000037933 -0.000032627 -0.000101956 0.000025944 -0.000015011 -0.000044517 -0.000006996 0.000042371 -0.000091270 -0.000004669 0.000011657 0.000027306 0.000000462 0.000005287 -0.000007209 -0.000006378 -0.000028026 -0.000013260 0.000002710 0.000050376 0.000151847 -0.000028116 -0.000014407 -0.000018422 -0.000006992 0.000019912 -0.000010739 -0.000011743 0.000007013 0.000003708 -0.000003763 0.000035273 0.000058767 0.000049406 -0.000099240 0.000212336 0.000000925 0.000005010 0.000008503 0.000018458 -0.000007051 -0.000006043 0.000000065 0.000020449 -0.000003994 0.000004707 -0.000005542 -0.000009022 -0.000005670 0.000003839 -0.000005400 -0.000004276 -0.000012807 -0.000006339 0.000010261 0.000003497 0.000001667 0.000012242 0.000000437 -0.000010074 -0.000008643 184.17409999999995 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000246994 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14153.inp" -scrdir="/scratch/" chk=000246994-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 000246994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000059 0.019079 0.008352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.430110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.1391716076 154 356 154 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.831769 0.000000 3.405421 2.356922 0.000000 2.941559 5.419099 3.576683 0.000000 4.702415 3.007144 1.428838 4.491144 0.000000 5.409356 4.401857 2.427689 4.377111 1.421266 0.000000 5.606737 2.931935 2.505145 5.840668 1.419930 2.461189 0.000000 2.930038 1.267122 1.386005 4.187078 2.534445 3.758697 3.068999 0.000000 6.752510 5.402003 3.728834 5.654320 2.451879 1.408635 2.838583 4.973485 0.000000 6.908419 4.295508 3.773856 6.838958 2.440782 2.817355 1.412086 4.475400 2.441263 0.000000 7.414085 5.366997 4.261266 6.774989 2.834133 2.448422 2.461722 5.270781 1.414920 1.413414 0.000000 1.936502 2.428694 2.462007 3.747540 3.850468 4.850404 4.582116 1.534637 6.186357 5.977882 6.670855 0.000000 1.740680 4.618271 3.202598 1.200970 4.352405 4.611790 5.569759 3.438243 5.962056 6.722365 6.901952 2.784337 0.000000 3.128816 3.235436 1.025725 2.634607 2.076478 2.518682 3.380231 2.064471 3.924646 4.517211 4.745927 2.541033 2.458113 0.000000 5.130982 4.901930 2.633775 3.560197 2.186947 1.097814 3.455097 4.015178 2.175844 3.915137 3.442570 4.802285 4.027017 2.271826 0.000000 5.492851 2.221001 2.753444 6.254049 2.177998 3.447665 1.091112 2.786292 3.929661 2.186641 3.454254 4.307899 5.784514 3.757576 4.353263 0.000000 7.435074 6.434556 4.595499 5.946859 3.441451 2.168613 3.933860 5.908619 1.095299 3.437580 2.182517 7.012875 6.442958 4.603948 2.496150 5.024919 0.000000 7.690945 4.726951 4.664267 7.859659 3.430092 3.913002 2.165782 5.155559 3.435604 1.095653 2.177376 6.688023 7.664796 5.490146 5.010777 2.507429 4.346157 0.000000 2.436046 2.513288 3.370469 4.741706 4.667910 5.796797 5.161912 2.151324 7.080692 6.573683 7.421321 1.099728 3.692225 3.605455 5.843776 4.670800 7.965067 7.154651 0.000000 2.485016 3.202169 2.763641 3.570721 4.152946 4.973683 5.035773 2.216322 6.340685 6.387427 6.954616 1.102425 2.821157 2.567429 4.773789 4.883309 7.083284 7.162036 1.806894 0.000000 8.483343 6.382003 5.356188 7.756383 3.929184 3.440988 3.452243 6.350619 2.182329 2.182506 1.095054 7.763086 7.939553 5.819739 4.347166 4.358804 2.518559 2.513318 8.498924 8.043326 0.000000 C9H8N2OS 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 0 184.17409999999995 AuxInfo=1/0/N:11,9,10,6,7,12,13,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1,12.1/rA:21SO1NN1C3C3C3C3C3C3C3CC2HHHHHHHH/rB:;;;s3;s5;s5;s2s3;s6;s7;s9s10;s1s8;s1s4;s3;s6;s7;s9;s10;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3115233 0.3903815 0.3124073 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= 4851 NPrTT= 24606 LenC2= 4423 LenP2D= 14970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.89D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -929.460970674476 -928.636942614912 0.824028059564 -929.276096829460 -0.639154214548 -929.643661042874 -0.367564213414 -929.700921424958 -0.057260382084 -929.748261724522 -0.047340299564 -929.754214832130 -0.005953107608 -929.755198256029 -0.000983423899 -929.755276919971 -0.000078663942 -929.755286096916 -0.000009176946 -929.755310145258 -0.000024048342 -929.755309910453 0.000000234805 -929.755310261949 -0.000000351496 -929.755310357602 -0.000000095653 -929.755310403554 -0.000000045952 -929.755310404644 -0.000000001089 -929.755310404769 -0.000000000126 -929.755310404795 -0.000000000026 -929.755310404802 -0.000000000007 -929.755310405 19 9.260663663192e+02 -3.756139332452e+03 1.114178484120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 3.71D+02 9.70D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.61D+02 3.01D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 6.75D-01 1.91D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 6.19D-04 4.24D-03. 56 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 1.88D-07 6.20D-05. 9 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.52D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 2.21D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.437 10.363 147.940 -4.146 6.369 64.800 291.527 39.369 361.515 -5.023 30.898 109.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.200S 2018-01-29T02:34:21.000+01:00 -88.16529 -18.76426 -14.06422 -14.05007 -10.03465 -9.98883 -9.98036 -9.96644 -9.91916 -9.91700 -9.91402 -9.91197 -9.90979 -7.76521 -5.78917 -5.78350 -5.77360 -0.97667 -0.88535 -0.86819 -0.78907 -0.77612 -0.70332 -0.68611 -0.66890 -0.59401 -0.56928 -0.52958 -0.50682 -0.48445 -0.46939 -0.45007 -0.41724 -0.41043 -0.40346 -0.39309 -0.38536 -0.37567 -0.37063 -0.35794 -0.33934 -0.33429 -0.32785 -0.31764 -0.31224 -0.28426 -0.26069 -0.23533 -0.22765 -0.21045 -0.10442 -0.05997 -0.04646 -0.04273 -0.03050 -0.02229 0.00267 0.05383 0.08006 0.09429 0.10591 0.11561 0.12423 0.13279 0.13600 0.15456 0.16667 0.17433 0.18718 0.21403 0.23282 0.23390 0.24610 0.24892 0.25596 0.27242 0.28045 0.28425 0.29370 0.30456 0.30655 0.32592 0.33387 0.33482 0.34716 0.35745 0.36584 0.37777 0.38503 0.39408 0.39921 0.41423 0.42435 0.42653 0.43014 0.46096 0.46975 0.47830 0.49057 0.49476 0.51075 0.53575 0.55704 0.57925 0.59135 0.59952 0.61157 0.62241 0.63196 0.64834 0.67457 0.68801 0.70419 0.73838 0.76993 0.79758 0.82811 0.87594 0.90290 0.91142 0.91847 0.95662 0.96097 0.98031 1.02178 1.02952 1.06975 1.10756 1.14934 1.16797 1.18794 1.26921 1.30543 1.32921 1.39462 1.47725 1.65434 5.06664 5.08018 5.14238 7.32917 22.27767 22.38700 22.41317 22.53600 22.54858 22.55771 22.62300 22.66628 22.76158 31.45093 31.47996 41.52143 191.56667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C C C H H H H H H H H 0.346190 -0.241857 -0.431830 0.002385 0.488615 -0.437371 -0.346711 0.269985 -0.196460 -0.212048 -0.249702 -0.814562 -0.359341 0.329939 0.236862 0.305043 0.231029 0.229291 0.314115 0.304724 0.231704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.346190 -0.241857 -0.101891 0.002385 0.488615 -0.200509 -0.041668 0.269985 0.034569 0.017243 -0.017998 -0.195723 -0.359341 0.00000 -9.78980006e-02 -4.05098772e-02 4.31739698e-01 1.72436751e+02 1.03633689e+01 1.47940052e+02 -4.14632079e+00 6.36891644e+00 6.48001419e+01 -12.1755 -5.5867 0.0011 0.0014 0.0020 4.7363 26.9037 51.5727 51.9120 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 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