Gaussian 09 GINC-KIMIK2030 CBGUSER 000250366 EM64L-G09RevD.01 10-Feb-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 174.15939999999995 0 1 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23887.inp" -scrdir="/scratch/" chk=000250366.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 000250366 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 7 10 12 4 11 12 19 12 20 21 7 8 9 11 10 13 14 15 16 17 18 1.7431 1.732 1.2098 1.3684 1.3091 1.4366 1.0232 1.4072 1.0097 0.9997 1.3762 1.4464 1.4847 1.4462 1.363 1.0807 1.0999 1.099 1.0999 1.0769 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 3 3 12 12 12 20 7 7 8 1 1 6 6 6 10 6 6 6 14 14 15 1 1 8 3 3 7 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 11 12 19 19 20 21 21 8 9 9 6 11 11 10 13 13 14 15 16 15 16 16 8 17 17 7 18 18 4 5 5 92.6938 118.8873 116.7677 122.0338 121.1986 117.902 125.2726 116.8254 112.3291 125.3938 122.2771 110.6095 119.977 129.4136 113.569 121.5957 124.8353 111.3807 112.288 111.3817 106.9264 107.6636 106.9264 110.7986 121.2881 127.9133 117.5556 126.744 115.7004 125.74 121.3493 112.9107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 11 11 4 4 3 3 19 19 20 20 21 21 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 6 6 6 13 13 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 10 10 4 4 11 11 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 6 11 8 17 12 19 7 18 2 5 2 5 2 4 2 4 1 11 1 11 10 13 10 13 14 15 16 14 15 16 3 18 3 18 1 17 1 17 -0.0012 179.9995 0.0011 -179.9988 -179.9891 -0.0023 179.995 0.0077 0.0013 -179.9567 -179.9856 0.0564 -0.0026 179.9575 -179.9374 0.0227 0.0009 -179.9999 -179.9986 0.0005 -0.0001 -179.9994 179.9995 0.0002 60.1168 -179.9904 -60.0968 -119.8827 0.0101 119.9037 0.0172 -179.9941 -179.9819 0.0068 -0.0008 179.9991 179.9985 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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= 4465 NPrTT= 22433 LenC2= 4014 LenP2D= 13453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00968 0.01208 0.01378 0.01430 0.01477 0.01594 0.01596 0.01676 0.01712 0.01807 0.01953 0.01992 0.02105 0.02260 0.02890 0.05379 0.07173 0.07358 0.11766 0.14466 0.16000 0.16000 0.16000 0.16000 0.16011 0.16079 0.16164 0.19712 0.21798 0.22195 0.22914 0.24296 0.24982 0.25011 0.25309 0.27910 0.30234 0.31165 0.33673 0.33694 0.33761 0.33831 0.34466 0.35888 0.36413 0.37831 0.39464 0.39898 0.43471 0.44182 0.46338 0.47148 0.48020 0.51578 0.56047 0.67510 0.90801 RFO step: Lambda=-6.07379265D-07. 1 2 0.00126074 0.00000064 0.00000040 0.00000028 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 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 3.42668 3.38364 2.37161 2.60299 2.49741 2.68300 1.94977 2.64188 1.92108 1.92341 2.65349 2.72530 2.86509 2.72814 2.62036 2.06591 2.09066 2.08425 2.09066 2.05710 2.09617 1.56537 2.04721 2.09212 2.10220 2.08886 2.03037 2.17679 2.07603 1.96037 2.17164 2.15118 1.95000 2.11037 2.22281 1.99107 2.14426 2.14785 1.95350 1.92810 1.95351 1.87423 1.87644 1.87423 1.95797 2.07778 2.24743 2.12171 2.13974 2.02174 2.17458 2.14893 1.95968 0.00000 -3.14159 0.00000 -3.14159 -3.14144 -0.00012 -3.14155 0.00002 0.00069 3.14130 -3.14064 -0.00002 -0.00032 -3.14096 -3.14159 0.00096 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 1.05418 -3.14141 -1.05381 -2.08740 0.00019 2.08779 -0.00003 3.14158 3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00006 -0.00006 -0.00022 0.00031 0.00008 0.00009 -0.00005 0.00012 0.00008 0.00006 0.00003 0.00012 -0.00004 0.00019 0.00011 0.00004 0.00005 0.00004 0.00005 0.00006 -0.00001 0.00002 0.00030 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00007 -0.00002 0.00009 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00022 -0.00025 -0.00013 -0.00009 0.00048 0.00002 0.00002 0.00007 0.00009 0.00016 0.00020 -0.00005 0.00023 0.00020 0.00006 0.00008 0.00007 0.00008 0.00010 0.00002 0.00005 0.00034 0.00005 0.00012 -0.00017 0.00029 -0.00027 -0.00002 -0.00012 0.00009 0.00004 0.00011 0.00022 -0.00033 -0.00011 -0.00008 0.00019 0.00013 -0.00015 0.00013 0.00001 -0.00014 0.00001 0.00008 0.00045 -0.00053 0.00000 0.00008 -0.00008 -0.00012 0.00038 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00031 0.00044 -0.00040 0.00036 0.00032 -0.00042 0.00043 -0.00031 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00020 -0.00011 0.00059 0.00011 -0.00016 -0.00016 0.00032 0.00008 0.00000 -0.00014 0.00019 -0.00012 0.00030 0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00009 0.00009 0.00064 0.00002 -0.00010 0.00009 -0.00028 0.00042 -0.00015 0.00006 -0.00002 -0.00004 -0.00004 -0.00039 0.00043 -0.00014 -0.00020 0.00034 -0.00001 0.00006 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00032 0.00030 -0.00025 0.00016 0.00009 0.00018 -0.00040 0.00022 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00008 0.00009 -0.00012 0.00006 0.00008 -0.00010 0.00007 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00044 -0.00041 -0.00036 0.00046 0.00002 0.00031 -0.00013 0.00033 0.00016 0.00009 0.00002 0.00039 -0.00017 0.00054 0.00020 0.00005 0.00012 0.00008 0.00012 0.00012 -0.00007 0.00013 0.00099 0.00006 0.00002 -0.00008 0.00001 0.00015 -0.00017 -0.00006 0.00006 0.00000 0.00008 -0.00017 0.00010 -0.00025 -0.00028 0.00053 0.00012 -0.00009 0.00012 -0.00002 -0.00013 -0.00002 0.00010 0.00013 -0.00023 -0.00025 0.00024 0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00007 -0.00003 -0.00001 -0.00040 0.00054 -0.00051 0.00042 0.00040 -0.00052 0.00050 -0.00042 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 3.42624 3.38322 2.37125 2.60345 2.49743 2.68332 1.94964 2.64221 1.92123 1.92350 2.65351 2.72569 2.86492 2.72867 2.62056 2.06597 2.09078 2.08433 2.09078 2.05722 2.09610 1.56550 2.04820 2.09218 2.10222 2.08878 2.03038 2.17694 2.07586 1.96031 2.17171 2.15117 1.95008 2.11020 2.22291 1.99083 2.14398 2.14838 1.95362 1.92801 1.95363 1.87421 1.87632 1.87421 1.95807 2.07792 2.24720 2.12146 2.13998 2.02175 2.17464 2.14890 1.95965 0.00001 -3.14158 -0.00001 3.14159 -3.14149 -0.00005 -3.14158 0.00001 0.00029 -3.14135 -3.14115 0.00040 0.00008 -3.14147 -3.14109 0.00054 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 1.05418 -3.14141 -1.05382 -2.08739 0.00020 2.08779 -0.00001 3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000065 0.003723 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.275409e-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 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 7 10 12 4 11 12 19 12 20 21 7 8 9 11 10 13 14 15 16 17 18 1.8133 1.7905 1.255 1.3774 1.3216 1.4198 1.0318 1.398 1.0166 1.0178 1.4042 1.4422 1.5161 1.4437 1.3866 1.0932 1.1063 1.1029 1.1063 1.0886 1.1092 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 4 3 3 12 12 12 20 7 7 8 1 1 6 6 6 10 6 6 6 14 14 15 1 1 8 3 3 7 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 11 12 19 19 20 21 21 8 9 9 6 11 11 10 13 13 14 15 16 15 16 16 8 17 17 7 18 18 4 5 5 89.689 117.2967 119.8697 120.4474 119.6828 116.3316 124.7209 118.9476 112.3208 124.4259 123.2533 111.7268 120.9155 127.3577 114.0801 122.8573 123.0626 111.9274 110.4719 111.9278 107.3856 107.5123 107.3857 112.1833 119.0483 128.7684 121.5648 122.5982 115.837 124.5941 123.1245 112.2813 -DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 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 10 10 7 7 11 11 4 4 3 3 19 19 20 20 21 21 8 8 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 6 6 6 13 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 7 7 10 10 4 4 11 11 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 6 11 8 17 12 19 7 18 2 5 2 5 2 4 2 4 1 11 1 11 10 13 10 13 14 15 16 14 15 16 3 18 3 18 1 17 1 -0.0002 -179.9997 0.0003 180.0001 -179.9915 -0.007 -179.9977 0.0013 0.0393 -180.0166 -179.9453 -0.0012 -0.0185 -179.9636 -180.0 0.0549 0.0001 179.9996 -179.9993 0.0002 0.0001 -180.0001 179.9995 -0.0007 60.4 -179.9896 -60.3789 -119.5994 0.0111 119.6218 -0.0014 179.9995 179.9991 0.0 -0.0003 179.9999 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.15939999999995 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781456 0.000000 2.943575 2.769941 0.000000 4.302578 2.357471 1.368443 0.000000 6.380078 2.283712 3.619969 2.370246 0.000000 2.573150 6.324905 3.674807 4.850061 7.216993 0.000000 1.743117 4.952504 2.357304 3.621796 5.959654 1.376182 0.000000 2.556204 7.081130 4.668643 5.964149 8.287146 1.446425 2.344897 0.000000 4.024552 7.215260 4.450227 5.371212 7.705689 1.484713 2.542656 2.567126 0.000000 1.732018 6.512674 4.484196 5.849607 8.037440 2.350853 2.514384 1.362999 3.745020 0.000000 2.765724 4.077912 1.309069 2.305882 4.676115 2.552012 1.446230 3.757198 3.155717 3.922418 0.000000 5.004696 1.209794 2.388963 1.436577 1.407235 6.061169 4.742909 7.027757 6.730685 6.686724 3.593075 0.000000 3.607907 8.158213 5.703080 6.968946 9.312290 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74104 1.22734 0.97775 1.00688 1.09822 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0.22817 0.51083 0.25825 0.51193 0.25057 0.51084 0.25826 0.51187 0.21312 0.51424 0.26104 0.49756 0.23273 0.49122 0.16674 0.50377 0.20115 -0.3158 -6.2076 0.0037 6.2156 -54.7034 -71.4041 -81.7866 15.9059 -0.0201 -0.0002 14.5946 -2.1061 -12.4885 15.9059 -0.0201 -0.0002 -112.2391 -24.7584 0.0232 0.0201 -52.5986 0.1001 -14.4233 -4.2264 0.0205 0.0119 -2640.3758 -717.7778 -93.4865 173.5529 -0.5343 59.9411 -0.0069 -0.0156 -0.0026 -650.5339 -666.3880 -145.5708 -0.0582 -0.0555 -22.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114210 0.000000 3.097043 2.822947 0.000000 4.472493 2.369414 1.377445 0.000000 6.615251 2.333891 3.624693 2.339960 0.000000 2.673001 6.498007 3.735296 4.857723 7.194148 0.000000 1.813319 5.115862 2.414160 3.655311 5.987348 1.404169 0.000000 2.646448 7.351724 4.761967 6.018672 8.351583 1.442169 2.364262 0.000000 4.149064 7.278827 4.458405 5.284417 7.522540 1.516141 2.584086 2.603165 0.000000 1.790544 6.882639 4.625188 5.984979 8.237501 2.373703 2.541440 1.386634 3.805519 0.000000 2.839409 4.139829 1.321572 2.305117 4.642160 2.552641 1.443667 3.762375 3.138999 3.956506 0.000000 5.276803 1.255002 2.420972 1.419784 1.398022 6.131199 4.834716 7.180432 6.674481 6.948597 3.609187 0.000000 3.701010 8.435425 5.806509 7.024356 9.363743 2.232891 3.393242 1.093233 2.887895 2.184477 4.735153 8.227456 0.000000 4.586811 7.197986 4.444606 5.106531 7.246425 2.185268 2.938681 3.336063 1.106329 4.443171 3.169928 6.502058 3.652451 0.000000 4.811227 8.345527 5.522598 6.385182 8.624734 2.164454 3.474147 2.698228 1.102938 4.061880 4.210847 7.770870 2.537057 1.780348 0.000000 4.586771 7.197969 4.444341 5.106200 7.246200 2.185273 2.938557 3.336193 1.106328 4.443258 3.169669 6.501787 3.652659 1.784526 1.780348 0.000000 2.506755 7.585083 5.543716 6.918679 9.112588 3.427390 3.602429 2.235642 4.800549 1.088571 4.990191 7.782607 2.665542 5.450890 4.917188 5.451008 0.000000 3.833470 4.771458 2.134599 2.567246 4.744107 2.781617 2.170345 4.179782 2.782248 4.681249 1.109243 3.984909 5.005732 2.622681 3.882601 2.622344 5.757941 0.000000 5.108433 3.272578 2.098168 1.031776 2.492643 4.966896 3.965487 6.265611 5.089123 6.448861 2.522508 2.128656 7.194165 4.802228 6.184796 4.801896 7.449573 2.313286 0.000000 7.325765 2.538614 4.458133 3.263302 1.016590 8.113612 6.860659 9.218280 8.507010 9.009427 5.563746 2.061243 10.251749 8.239921 9.609919 8.239842 9.832514 5.735846 3.506350 0.000000 7.025314 3.264618 3.937013 2.560923 1.017826 7.230130 6.147108 8.489487 7.350607 8.539312 4.727196 2.147415 9.448214 7.002351 8.438995 7.001931 9.479600 4.587841 2.280210 1.752439 0.000000 1.8606074 0.3552987 0.2988963 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= 142 142 142 142 142 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 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= 4465 NPrTT= 22433 LenC2= 4002 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -908.564557904287 -908.391268913597 0.173288990690 -908.793869861277 -0.402600947680 -908.846888549162 -0.053018687885 -908.894842425976 -0.047953876814 -908.909014116741 -0.014171690765 -908.910211903025 -0.001197786284 -908.910279597936 -0.000067694911 -908.910317801136 -0.000038203201 -908.910319266425 -0.000001465289 -908.910379244904 -0.000059978479 -908.910379166493 0.000000078410 -908.910379306406 -0.000000139913 -908.910379405216 -0.000000098810 -908.910379418803 -0.000000013587 -908.910379419226 -0.000000000423 -908.910379419277 -0.000000000050 -908.910379419295 -0.000000000018 -908.910379419298 -0.000000000003 -908.910379419 19 9.061913496869e+02 -3.617361793115e+03 1.062896386206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24242569e-01 -2.44224971e+00 1.43862803e-03 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032526907 0.042075762 0.000008171 0.008411302 0.063842655 -0.000061731 -0.007236415 -0.001833982 -0.000003928 -0.011746764 0.012419733 -0.000025011 0.008989625 0.003982738 -0.000033060 0.024773152 0.001190602 0.000002372 -0.011397114 -0.012314605 0.000006052 0.003859325 -0.024258971 -0.000004297 0.001228458 -0.014203592 -0.000002592 0.011279082 0.008933852 -0.000000243 0.014720918 0.003284005 -0.000014372 -0.012873156 -0.063722749 0.000127375 0.008419791 -0.000541778 -0.000000358 -0.001631900 -0.003767393 -0.002993666 0.002592225 0.001320106 0.000000519 -0.001632693 -0.003767798 0.002992412 0.001912039 0.007555551 0.000000021 -0.004634758 -0.004277943 0.000003060 -0.001117782 -0.005349445 -0.000002336 -0.002781975 0.007213536 -0.000011575 0.001393548 -0.017780283 0.000013190 0.063842655 0.015130825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.922071250525 -908.922098512620 -0.000027262094 -908.922098552430 -0.000000039810 -908.922098612627 -0.000000060197 -908.922098658604 -0.000000045977 -908.922098669026 -0.000000010422 -908.922098669150 -0.000000000124 -908.922098669209 -0.000000000059 -908.922098669225 -0.000000000016 -908.922098669 9 9.055170503574e+02 -3.591550025023e+03 1.050338686567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -88.111970 -18.728712 -14.065465 -14.044650 -14.024679 -10.032857 -9.949161 -9.936205 -9.927619 -9.923867 -9.909776 -9.905716 -7.713118 -5.735070 -5.730183 -5.724697 -0.971663 -0.923252 -0.837850 -0.809173 -0.767603 -0.703902 -0.672704 -0.625767 -0.593284 -0.560897 -0.532129 -0.515449 -0.489784 -0.466555 -0.451144 -0.441178 -0.401420 -0.384932 -0.384911 -0.368171 -0.351032 -0.342697 -0.341235 -0.329964 -0.316450 -0.300949 -0.246421 -0.237943 -0.228739 -0.219286 -0.211496 -0.181881 -0.083637 -0.010966 0.003521 0.015044 0.025031 0.042657 0.045556 0.074966 0.085144 0.097029 0.114697 0.121037 0.133574 0.152015 0.152626 0.161465 0.167878 0.170715 0.219163 0.236448 0.242700 0.253237 0.275885 0.281287 0.290177 0.301212 0.304682 0.305367 0.309598 0.324348 0.329877 0.368223 0.373032 0.377300 0.381194 0.402437 0.407116 0.419615 0.435691 0.438277 0.455967 0.461464 0.473412 0.482347 0.497522 0.512752 0.534249 0.548231 0.570778 0.577920 0.581705 0.613554 0.619739 0.627575 0.681007 0.700012 0.727857 0.785359 0.790261 0.797814 0.820718 0.857046 0.874995 0.897702 0.909424 0.917656 0.945603 0.978387 1.008179 1.054204 1.056222 1.058662 1.089181 1.120262 1.147897 1.203368 1.272296 1.306060 1.336729 1.348906 1.509919 1.652932 5.096385 5.135261 5.250193 7.451329 22.330923 22.343251 22.487869 22.582521 22.622170 22.668665 22.751014 31.404133 31.434821 31.520332 41.543031 191.711925 121.095950 29.117768 22.045930 22.047026 22.046687 15.961400 15.953883 15.953542 15.955423 15.956209 15.955429 15.956346 18.392614 17.454622 17.460840 17.470686 2.214682 2.336483 2.108873 1.695236 1.988042 1.704417 1.774243 1.811915 1.686856 1.684652 1.534189 1.482781 1.509788 1.497897 1.659629 1.259238 1.333405 0.960774 1.309707 1.449351 2.406905 1.309809 1.624956 1.344077 1.347909 1.934029 1.414072 1.877377 2.010550 1.636950 2.404012 1.621370 1.758613 1.730319 1.891713 2.292723 1.522728 1.581425 1.924383 1.574214 1.300161 1.715457 1.222917 1.240939 1.624842 1.463524 1.745355 1.650056 0.965485 1.568401 1.320704 1.277737 1.222561 1.289134 1.295767 1.333059 1.510464 1.700230 1.890320 1.382953 1.363679 1.870454 1.948093 1.571335 2.820295 1.501571 1.549271 1.925097 1.520918 2.352827 1.709776 2.304359 2.589014 2.896364 1.982339 2.145900 2.284127 3.527851 2.701822 2.130143 2.502238 2.222765 2.208884 2.437513 2.317655 2.560583 1.890564 2.823118 2.384019 2.653922 2.921268 2.789552 2.748423 2.730538 3.062105 2.789674 2.924633 3.156691 2.961710 2.841190 2.961427 2.496314 2.532054 2.702759 2.703851 2.779964 2.690793 2.914515 3.356395 2.900483 2.960438 3.503542 3.905382 5.079724 13.838144 13.887429 13.871209 29.791768 57.409249 57.398968 57.404973 57.409478 57.389717 57.394704 57.389463 80.090480 80.076619 80.048142 105.847688 495.288958 9.055170503574D+02 PT554.600S 2018-02-10T14:55:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N N C C C C C C C H H H H H H H H H 0.361450 -0.202465 0.071363 -0.411561 -0.657778 0.447268 -0.292650 -0.290982 -0.813602 -0.544868 -0.322109 0.296921 0.253136 0.230919 0.237503 0.230901 0.275004 0.224723 0.269708 0.342040 0.295078 0.00000 -10.03286 -9.94916 -9.93621 -9.92762 -9.92387 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74108 1.22728 0.97858 1.00654 1.10080 0.85468 1.79353 1.79470 1.80647 0.21072 0.21092 0.20950 0.64762 0.65838 0.80281 0.37346 0.43620 0.83718 1.13253 0.85918 0.97808 0.83990 1.29755 1.01979 1.06218 0.44846 0.21708 0.38887 1.15990 0.83012 0.90280 0.77843 0.85178 1.13752 0.87115 -0.06809 0.21246 0.26204 1.15917 0.83118 0.83344 0.69967 0.92564 0.95536 1.21398 0.12438 0.16317 0.48527 1.15909 0.83140 0.82043 0.72107 0.96649 0.96816 1.21656 0.22509 0.17229 0.56945 1.17439 0.81407 0.75570 0.34743 0.89515 0.89760 0.78706 -0.13518 -0.19899 0.21714 1.17437 0.81388 0.73758 0.68933 0.93339 0.81301 0.85083 0.02763 -0.05846 0.28725 1.17439 0.81415 0.75543 0.47842 0.93191 0.89181 0.79412 0.17035 0.01302 0.25040 1.17418 0.81434 0.72224 0.72966 0.93524 0.87064 0.92677 0.26415 0.15042 0.21580 1.17443 0.81417 0.75654 0.64007 0.83051 0.95537 0.80760 0.08514 0.14973 0.30660 1.17431 0.81412 0.76074 0.50030 0.88697 0.91603 0.81560 0.02195 0.17369 0.23723 1.17451 0.81459 0.79893 0.09880 0.83963 0.86594 0.78081 0.12798 0.04468 0.15069 0.51251 0.23904 0.50801 0.25999 0.51018 0.25443 0.50801 0.26001 0.50761 0.22791 0.51237 0.27665 0.49613 0.24117 0.48698 0.16675 0.49432 0.20617 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 N C C C C C C C H H H H H H H H H 0.309543 -0.243622 0.061892 -0.391250 -0.650020 0.445633 -0.268815 -0.273997 -0.803426 -0.520174 -0.300957 0.303431 0.248452 0.232001 0.235392 0.231987 0.264474 0.210987 0.262697 0.346266 0.299506 0.00000 1.95949790e-01 -2.64186831e+00 3.51986203e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4981 -6.7150 0.0009 6.7334 -56.9983 -71.6334 -82.3408 18.1183 -0.0052 -0.0006 13.3259 -1.3092 -12.0167 18.1183 -0.0052 -0.0006 -92.1486 -37.0374 0.0012 1.2212 -67.3234 0.0033 -16.0963 -8.4163 0.0059 0.0059 -2795.8591 -761.9042 -94.6910 201.1895 0.0761 26.8259 -0.0073 0.0982 0.0044 -675.7580 -689.9319 -154.4425 -0.0217 0.0005 -36.3828 0 -908.9220987 9.34E-9 8.761E-5 9.9074704,-0.9733735,-8.9340969,13.4704789,-0.0038368,-0.0004729 C01 [X(C7H9N3O1S1)] 0.1959498 -2.6418683 0.000352 @ 0.000040124 -0.000061418 0.000000357 0.000012087 -0.000214799 0.000049623 0.000215602 -0.000014479 0.000007907 -0.000235316 -0.000094476 0.000024736 -0.000007771 -0.000047228 0.000029730 -0.000050812 -0.000135301 -0.000000178 0.000169691 0.000153623 -0.000002175 0.000191251 0.000050110 0.000000465 -0.000016988 0.000092774 -0.000000074 -0.000218741 0.000052791 -0.000000405 -0.000057530 -0.000037911 0.000001057 -0.000010631 0.000307766 -0.000124387 0.000018035 -0.000063037 0.000000076 -0.000022136 -0.000032219 -0.000028183 0.000038160 0.000005957 -0.000000006 -0.000022168 -0.000032166 0.000028119 0.000047318 0.000033884 0.000000000 0.000007586 0.000013781 0.000000244 -0.000007225 0.000049928 0.000004696 -0.000076633 0.000033581 0.000003932 -0.000013903 -0.000061160 0.000004464 174.15939999999995 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000250366 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15939999999995 0 1 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24315.inp" -scrdir="/scratch/" chk=000250366-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 000250366 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000088 0.004581 0.001757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.364024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.7721511955 146 336 146 48 48 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 0 174.15939999999995 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114210 0.000000 3.097043 2.822947 0.000000 4.472493 2.369414 1.377445 0.000000 6.615251 2.333892 3.624694 2.339961 0.000000 2.673001 6.498007 3.735295 4.857723 7.194149 0.000000 1.813319 5.115862 2.414160 3.655311 5.987349 1.404169 0.000000 2.646449 7.351725 4.761967 6.018672 8.351584 1.442169 2.364262 0.000000 4.149065 7.278827 4.458405 5.284417 7.522540 1.516141 2.584086 2.603165 0.000000 1.790543 6.882638 4.625187 5.984979 8.237501 2.373703 2.541440 1.386634 3.805519 0.000000 2.839409 4.139829 1.321572 2.305116 4.642160 2.552641 1.443668 3.762375 3.138999 3.956507 0.000000 5.276803 1.255003 2.420973 1.419784 1.398023 6.131199 4.834717 7.180432 6.674481 6.948597 3.609186 0.000000 3.701010 8.435425 5.806509 7.024356 9.363744 2.232891 3.393241 1.093233 2.887895 2.184478 4.735153 8.227456 0.000000 4.586811 7.197986 4.444605 5.106530 7.246425 2.185268 2.938681 3.336062 1.106329 4.443171 3.169928 6.502057 3.652450 0.000000 4.811227 8.345527 5.522598 6.385182 8.624734 2.164454 3.474147 2.698228 1.102938 4.061881 4.210848 7.770869 2.537057 1.780348 0.000000 4.586771 7.197970 4.444341 5.106200 7.246200 2.185272 2.938557 3.336192 1.106328 4.443258 3.169669 6.501787 3.652658 1.784526 1.780347 0.000000 2.506755 7.585083 5.543715 6.918679 9.112589 3.427391 3.602429 2.235643 4.800550 1.088571 4.990191 7.782607 2.665542 5.450890 4.917189 5.451008 0.000000 3.833471 4.771458 2.134599 2.567245 4.744108 2.781618 2.170346 4.179783 2.782248 4.681249 1.109243 3.984909 5.005732 2.622681 3.882601 2.622345 5.757941 0.000000 5.108433 3.272578 2.098168 1.031775 2.492643 4.966895 3.965488 6.265611 5.089123 6.448861 2.522507 2.128656 7.194164 4.802227 6.184796 4.801896 7.449573 2.313285 0.000000 7.325765 2.538614 4.458133 3.263302 1.016590 8.113612 6.860660 9.218280 8.507009 9.009426 5.563745 2.061243 10.251749 8.239920 9.609919 8.239842 9.832514 5.735846 3.506350 0.000000 7.025314 3.264618 3.937014 2.560923 1.017825 7.230129 6.147109 8.489487 7.350607 8.539311 4.727195 2.147415 9.448214 7.002350 8.438994 7.001931 9.479600 4.587841 2.280211 1.752440 0.000000 C7H9N3OS 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 0 174.15939999999995 AuxInfo=1/0/N:9,8,10,11,6,7,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:21SO1N2NNC3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;;;s1s6;s6;s6;s1s8;s3s7;s2s4s5;s8;s9;s9;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8606070 0.3552987 0.2988963 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= 4465 NPrTT= 22433 LenC2= 4002 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -908.583355905974 -908.343386023804 0.239969882170 -908.783973142002 -0.440587118198 -908.867305073443 -0.083331931441 -908.902005846902 -0.034700773459 -908.920287581829 -0.018281734927 -908.921919856924 -0.001632275094 -908.922038970014 -0.000119113090 -908.922091997032 -0.000053027017 -908.922095100303 -0.000003103271 -908.922114714208 -0.000019613906 -908.922113457877 0.000001256332 -908.922115007519 -0.000001549642 -908.922114966434 0.000000041085 -908.922115015039 -0.000000048605 -908.922115018203 -0.000000003164 -908.922115018322 -0.000000000119 -908.922115018356 -0.000000000034 -908.922115018350 0.000000000006 -908.922115018 19 9.055169939050e+02 -3.591549914926e+03 1.050338654808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 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= 7.13D-15 1.52D-09 XBig12= 8.91D+02 2.71D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 3.88D+02 5.93D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 1.67D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 1.06D-03 3.72D-03. 50 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 3.10D-07 1.02D-04. 10 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.46D-11 7.78D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 3.37D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.375 -4.562 128.031 0.011 -0.002 50.683 483.738 6.131 275.024 0.034 -0.012 74.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.800S 2018-02-10T14:58:38.000+01:00 -88.11197 -18.72871 -14.06546 -14.04465 -14.02468 -10.03286 -9.94916 -9.93621 -9.92762 -9.92387 -9.90978 -9.90572 -7.71312 -5.73507 -5.73018 -5.72469 -0.97166 -0.92325 -0.83785 -0.80917 -0.76760 -0.70390 -0.67270 -0.62577 -0.59328 -0.56090 -0.53213 -0.51545 -0.48978 -0.46656 -0.45114 -0.44118 -0.40142 -0.38493 -0.38491 -0.36817 -0.35103 -0.34270 -0.34123 -0.32996 -0.31645 -0.30095 -0.24642 -0.23794 -0.22874 -0.21928 -0.21150 -0.18188 -0.08364 -0.01096 0.00353 0.01504 0.02503 0.04266 0.04556 0.07497 0.08515 0.09703 0.11470 0.12104 0.13357 0.15202 0.15263 0.16147 0.16789 0.17071 0.21916 0.23646 0.24270 0.25324 0.27588 0.28129 0.29018 0.30121 0.30468 0.30538 0.30961 0.32436 0.32988 0.36822 0.37303 0.37730 0.38119 0.40244 0.40712 0.41961 0.43568 0.43827 0.45597 0.46147 0.47341 0.48235 0.49752 0.51275 0.53425 0.54824 0.57078 0.57791 0.58172 0.61355 0.61974 0.62757 0.68099 0.70001 0.72784 0.78535 0.79026 0.79781 0.82072 0.85702 0.87500 0.89770 0.90943 0.91766 0.94561 0.97840 1.00819 1.05420 1.05623 1.05866 1.08918 1.12028 1.14791 1.20337 1.27230 1.30606 1.33673 1.34890 1.50990 1.65295 5.09639 5.13525 5.25018 7.45133 22.33092 22.34325 22.48787 22.58252 22.62217 22.66867 22.75101 31.40413 31.43482 31.52033 41.54303 191.71193 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 N C C C C C C C H H H H H H H H H 0.309553 -0.243613 0.061885 -0.391269 -0.650012 0.445557 -0.268850 -0.273957 -0.803369 -0.520181 -0.300920 0.303416 0.248447 0.232001 0.235393 0.231988 0.264477 0.210981 0.262697 0.346266 0.299509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N C C C C C C C 0.309553 -0.243613 0.061885 -0.128571 -0.004238 0.445557 -0.268850 -0.025510 -0.103986 -0.255704 -0.089939 0.303416 0.00000 8.18695096e-02 2.64781353e+00 -3.52178121e-04 2.33374782e+02 -4.56196869e+00 1.28030725e+02 1.12285080e-02 -2.32280371e-03 5.06831714e+01 -4.7818 -4.4230 -2.3834 -0.0012 0.0006 0.0012 27.0393 47.7161 60.1120 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 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 26.3833 47.5837 60.1114 62.7796 143.9787 160.4619 177.8742 210.3072 234.7899 326.6572 351.2248 351.5263 413.8410 482.1092 484.5832 496.6820 548.7259 572.9008 626.7783 643.3535 652.3083 704.2715 705.9314 721.4113 775.5466 885.3393 909.9450 913.3738 951.8983 1025.8731 1036.3224 1039.2653 1099.4311 1121.6606 1229.7977 1257.2623 1286.0072 1327.3747 1375.9012 1398.3296 1456.2204 1476.2587 1484.3549 1507.9169 1537.3348 1596.1415 1604.9834 1683.8116 2971.3457 2977.2543 3051.7263 3088.9635 3170.2807 3236.2973 3363.3618 3539.3968 3697.1956 4.4301 1.0576 4.1240 6.4813 4.7552 2.2006 5.8974 3.6344 4.7301 1.7350 3.1933 4.6543 4.5065 1.1846 5.0586 3.5782 4.3076 1.2680 3.4344 6.2176 7.1879 5.0500 8.6103 1.2646 5.3289 1.2930 3.0517 1.4811 2.1872 1.7585 1.4824 2.5872 1.2179 6.5051 1.5402 2.4996 2.1866 1.8716 3.7572 1.2250 2.7080 1.0456 1.3814 2.1099 5.4763 6.0083 1.2157 5.4182 1.0784 1.0448 1.0981 1.0975 1.0923 1.0991 1.0749 1.0460 1.1035 0.0018 0.0014 0.0088 0.0151 0.0581 0.0334 0.1099 0.0947 0.1536 0.1091 0.2321 0.3389 0.4547 0.1622 0.6999 0.5201 0.7642 0.2452 0.7949 1.5163 1.8020 1.4758 2.5281 0.3878 1.8884 0.5971 1.4887 0.7280 1.1677 1.0904 0.9380 1.6464 0.8674 4.8220 1.3724 2.3279 2.1306 1.9429 4.1907 1.4112 3.3834 1.3426 1.7933 2.8266 7.6257 9.0186 1.8451 9.0510 5.6099 5.4564 6.0255 6.1699 6.4683 6.7821 7.1641 7.7202 8.8873 15.8177 1.4056 1.1221 5.5561 0.0218 3.8806 4.7663 1.1754 0.3693 75.4917 22.1560 3.1134 4.8351 211.7872 12.6547 21.6312 5.0689 138.6095 2.9845 3.5429 2.1790 8.0790 17.6921 79.0657 13.1290 1.6907 6.3469 29.3507 5.2926 9.0265 5.9954 24.4087 3.0925 211.5481 5.2231 16.3962 572.2991 77.9701 1.6061 9.9553 12.0568 14.9165 43.8869 359.0054 78.5424 14.8869 125.8180 288.8518 29.2196 61.6203 21.6898 19.9726 12.5315 0.1368 13.8484 64.1050 47.7092 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 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