Gaussian 09 GINC-KIMIK2072 CBGUSER 000186039 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.16799999999995 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9770.inp" -scrdir="/scratch/" chk=000186039.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 9 11 11 5 6 9 7 8 10 7 12 8 13 14 15 16 17 18 19 20 1.8275 1.6931 1.1549 1.4044 1.4044 1.4919 1.4046 1.4046 1.4932 1.395 1.0899 1.3949 1.0899 1.0887 1.0887 1.1075 1.1075 1.0984 1.0984 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 3 3 16 4 4 4 18 18 19 1 3 3 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 10 10 10 11 6 9 9 8 10 10 7 12 12 8 13 13 5 14 14 6 15 15 3 16 17 16 17 17 18 19 20 19 20 20 101.5452 119.4147 120.2933 120.2918 119.2959 120.3512 120.3484 120.2696 120.0934 119.6368 120.2696 120.0925 119.6378 120.3748 119.9518 119.6732 120.3748 119.9506 119.6746 103.2884 110.8932 110.8896 112.668 112.6713 106.5239 112.4239 112.4261 110.6546 106.8795 107.0693 107.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 2 2 16 16 -1 -2 182.6271 estimate D2E/DX2|estimate D2E/DX2 181.2668 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 11 11 11 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 12 12 3 3 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 3 16 17 7 12 7 12 8 13 8 13 1 16 17 1 16 17 5 14 5 14 6 15 6 15 18 19 20 18 19 20 4 14 4 14 4 15 4 15 179.9935 59.0616 -59.0726 0.2332 -179.6369 -179.891 0.2388 -0.2339 179.6355 179.8903 -0.2402 -89.928 29.7914 150.3552 89.9467 -150.3339 -29.7701 -0.1241 179.7626 -179.3591 0.5275 0.1233 -179.7636 179.3584 -0.5285 -150.6836 -30.012 89.6529 30.0895 150.761 -89.5741 -0.0546 -179.9416 179.8161 -0.0709 0.056 179.9432 -179.814 0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3603 LenP2D= 12392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.36D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00856 0.00872 0.01516 0.01601 0.02028 0.02071 0.02080 0.02092 0.02105 0.02112 0.02114 0.04334 0.05000 0.06294 0.06494 0.07156 0.07304 0.09748 0.13709 0.14257 0.15978 0.16000 0.16000 0.16000 0.16002 0.16028 0.16134 0.21999 0.22069 0.22979 0.24115 0.24995 0.25000 0.27350 0.32807 0.32863 0.33029 0.33608 0.33698 0.33856 0.33933 0.34823 0.34837 0.34961 0.34996 0.36231 0.41378 0.41552 0.44880 0.45297 0.45549 0.48771 1.19511 RFO step: Lambda=-9.03572190D-06. 1 2 3 0.00130897 0.00000252 0.00000000 0.00000442 0.00000394 0.00000394 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.71458 3.29696 2.27052 2.68214 2.68213 2.83690 2.68285 2.68296 2.86937 2.66490 2.07254 2.66478 2.07252 2.07228 2.07229 2.07792 2.07792 2.08604 2.08603 2.09256 1.72983 2.06814 2.10770 2.10734 2.06022 2.11144 2.11138 2.10571 2.08669 2.09077 2.10573 2.08671 2.09073 2.11327 2.08319 2.08672 2.11327 2.08320 2.08671 1.89363 1.83347 1.83324 1.97834 1.97815 1.93462 1.94685 1.94688 1.93348 1.88864 1.87229 1.87236 3.16747 3.15040 -3.13864 1.02368 -1.01813 0.00605 -3.14085 -3.13754 -0.00125 -0.00608 3.14062 3.13751 0.00102 -1.57132 0.45803 2.68290 1.56823 -2.68560 -0.46073 0.00683 -3.13177 -3.11645 0.02814 -0.00686 3.13188 3.11642 -0.02803 -2.63590 -0.52158 1.56291 0.52455 2.63887 -1.55983 -0.00659 3.13200 3.14032 -0.00427 0.00666 -3.13208 -3.14005 0.00439 0.00055 -0.00127 -0.00186 0.00003 0.00003 -0.00013 0.00001 0.00000 -0.00019 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00004 0.00010 0.00011 0.00004 0.00004 0.00004 0.00055 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00002 0.00014 0.00014 -0.00021 0.00010 0.00010 0.00008 -0.00014 -0.00008 -0.00008 -0.00028 0.00010 0.00000 -0.00012 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00541 -0.00100 -0.00078 0.00004 0.00004 -0.00144 -0.00013 -0.00012 -0.00018 -0.00018 -0.00009 -0.00019 -0.00009 -0.00015 -0.00015 -0.00011 -0.00011 -0.00014 -0.00014 -0.00010 -0.00166 -0.00018 0.00008 0.00010 0.00014 -0.00007 -0.00007 0.00012 -0.00011 -0.00001 0.00011 -0.00011 0.00000 -0.00010 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00021 -0.00187 -0.00187 0.00146 0.00149 0.00046 0.00025 0.00026 -0.00005 -0.00033 -0.00008 -0.00008 0.00208 -0.00135 -0.00074 -0.00130 -0.00014 0.00010 0.00012 0.00006 0.00008 -0.00010 -0.00016 -0.00006 -0.00011 -0.00010 -0.00169 0.00147 -0.00015 -0.00174 0.00143 -0.00023 -0.00035 -0.00029 -0.00041 0.00023 0.00036 0.00028 0.00041 0.00014 0.00007 0.00010 0.00008 0.00001 0.00005 0.00007 0.00019 0.00005 0.00017 -0.00006 -0.00019 -0.00001 -0.00014 0.00104 -0.00335 -0.00114 0.00005 0.00006 -0.00032 0.00007 0.00005 -0.00069 -0.00004 0.00007 -0.00002 0.00008 -0.00004 -0.00004 0.00041 0.00043 0.00022 0.00021 0.00020 0.00251 0.00013 -0.00004 -0.00008 0.00026 -0.00012 -0.00014 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00016 0.00012 0.00004 -0.00018 0.00012 0.00006 -0.00011 0.00016 0.00013 0.00080 0.00077 -0.00178 0.00037 0.00037 0.00065 -0.00076 -0.00036 -0.00035 -0.00691 0.00320 0.00282 0.00185 0.00373 0.00027 0.00019 0.00031 0.00023 -0.00024 -0.00001 -0.00028 -0.00005 0.00000 0.00059 -0.00054 0.00004 0.00063 -0.00050 0.00008 -0.00033 -0.00022 -0.00064 -0.00005 0.00025 0.00026 0.00056 0.00060 0.00014 0.00037 0.00028 -0.00017 0.00006 -0.00020 0.00022 -0.00012 0.00030 0.00013 -0.00018 -0.00010 -0.00040 0.00645 -0.00435 -0.00192 0.00009 0.00010 -0.00176 -0.00005 -0.00006 -0.00088 -0.00022 -0.00002 -0.00022 -0.00002 -0.00019 -0.00019 0.00030 0.00032 0.00008 0.00008 0.00010 0.00085 -0.00005 0.00003 0.00002 0.00040 -0.00019 -0.00021 0.00009 -0.00013 0.00004 0.00009 -0.00014 0.00004 -0.00026 0.00015 0.00011 -0.00027 0.00015 0.00013 -0.00032 -0.00171 -0.00174 0.00225 0.00225 -0.00135 0.00062 0.00062 0.00060 -0.00109 -0.00044 -0.00043 -0.00482 0.00185 0.00208 0.00055 0.00358 0.00037 0.00031 0.00037 0.00031 -0.00034 -0.00017 -0.00034 -0.00017 -0.00011 -0.00111 0.00094 -0.00011 -0.00112 0.00094 -0.00015 -0.00068 -0.00051 -0.00104 0.00018 0.00061 0.00054 0.00097 0.00073 0.00021 0.00048 0.00036 -0.00016 0.00010 -0.00013 0.00041 -0.00006 0.00047 0.00007 -0.00037 -0.00011 -0.00054 3.72103 3.29261 2.26859 2.68223 2.68223 2.83514 2.68280 2.68290 2.86850 2.66468 2.07252 2.66456 2.07250 2.07210 2.07210 2.07822 2.07824 2.08612 2.08611 2.09266 1.73067 2.06809 2.10774 2.10736 2.06062 2.11125 2.11117 2.10580 2.08656 2.09082 2.10583 2.08658 2.09077 2.11300 2.08335 2.08683 2.11300 2.08334 2.08684 1.89331 1.83176 1.83150 1.98059 1.98040 1.93327 1.94747 1.94750 1.93408 1.88755 1.87185 1.87193 3.16265 3.15225 -3.13657 1.02424 -1.01455 0.00642 -3.14054 -3.13717 -0.00094 -0.00642 3.14045 3.13717 0.00085 -1.57143 0.45692 2.68384 1.56812 -2.68671 -0.45979 0.00668 -3.13245 -3.11695 0.02710 -0.00668 3.13249 3.11695 -0.02706 -2.63516 -0.52137 1.56339 0.52491 2.63870 -1.55973 -0.00672 3.13241 3.14026 -0.00380 0.00672 -3.13245 -3.14016 0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001862 0.000257 0.005857 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.598207e-06 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 9 11 11 5 6 9 7 8 10 7 12 8 13 14 15 16 17 18 19 20 1.9657 1.7447 1.2015 1.4193 1.4193 1.5012 1.4197 1.4198 1.5184 1.4102 1.0967 1.4101 1.0967 1.0966 1.0966 1.0996 1.0996 1.1039 1.1039 1.1073 -DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 9 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 3 3 16 4 4 4 18 18 19 1 3 3 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 10 10 10 11 6 9 9 8 10 10 7 12 12 8 13 13 5 14 14 6 15 15 3 16 17 16 17 17 18 19 20 19 20 20 99.1119 118.4955 120.7625 120.7419 118.0418 120.9767 120.973 120.6482 119.5588 119.7923 120.6496 119.56 119.7898 121.0813 119.358 119.5605 121.0816 119.3584 119.5598 108.4967 105.0502 105.037 113.3505 113.3397 110.8457 111.5463 111.5478 110.7803 108.2108 107.2743 107.2784 -DE/DX = 0.0006|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A32 1 11 2 16 -1 181.4828 -DE/DX|=|-0.0003 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 11 11 11 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 12 12 3 3 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 3 16 17 7 12 7 12 8 13 8 13 1 16 17 1 16 17 5 14 5 14 6 15 6 15 18 19 20 18 19 20 4 14 4 14 4 15 4 -179.831 58.6527 -58.3346 0.3464 -179.9576 -179.7677 -0.0717 -0.3482 179.9443 179.7659 0.0583 -90.0302 26.2433 153.7188 89.8531 -153.8733 -26.3979 0.3914 -179.4371 -178.5592 1.6123 -0.3932 179.4435 178.5574 -1.6059 -151.0257 -29.8842 89.5481 30.0545 151.1961 -89.3717 -0.3777 179.4505 179.927 -0.2448 0.3813 -179.4551 -179.9118 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.16799999999995 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.847179 0.000000 2.611325 5.070195 0.000000 5.049990 7.772264 2.813123 0.000000 3.390422 5.866504 1.404407 2.429067 0.000000 3.390624 5.866749 1.404425 2.429069 2.425315 0.000000 4.556131 7.184846 2.427607 1.404615 1.394952 2.797379 0.000000 4.556276 7.185036 2.427608 1.404634 2.797379 1.394936 2.424204 0.000000 1.827487 3.705717 1.491949 4.305071 2.512395 2.512391 3.794132 3.794117 0.000000 6.465281 9.230832 4.306264 1.493183 3.796733 3.796708 2.514382 2.514363 5.798211 0.000000 1.693106 1.154907 3.996732 6.646676 4.800756 4.800982 6.085377 6.085546 2.728523 8.095105 0.000000 3.484276 5.656335 2.166858 3.413720 1.089914 3.415584 2.153476 3.887276 2.725439 4.666539 4.676515 0.000000 3.484593 5.656756 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22730 0.97806 1.00749 1.10466 0.78466 1.78774 1.81195 1.79609 0.21230 0.20815 0.21086 0.56925 0.88119 0.67604 0.25556 0.89210 0.48858 1.16038 0.82963 0.95351 0.70434 1.07183 0.86837 0.79720 0.13600 0.22483 0.19601 1.17432 0.81402 0.74969 0.37781 0.88029 0.92962 0.80404 -0.15667 -0.20884 0.20456 1.17440 0.81402 0.76168 0.36545 0.90713 0.92493 0.75533 -0.12291 -0.23428 0.19285 1.17438 0.81401 0.75463 0.52985 0.92501 0.93306 0.76549 0.06932 0.14834 0.23455 1.17438 0.81401 0.75463 0.52986 0.92533 0.93267 0.76556 0.07153 0.14533 0.23541 1.17436 0.81403 0.75284 0.53370 0.92097 0.93475 0.77388 0.10994 0.14037 0.23468 1.17436 0.81403 0.75283 0.53372 0.92071 0.93507 0.77383 0.10785 0.14292 0.23411 1.17425 0.81409 0.71725 0.86931 0.88413 0.97600 0.82594 0.09666 0.37859 0.11847 1.17416 0.81431 0.72464 0.72336 0.88303 0.93975 0.92864 0.14549 0.25414 0.22946 1.17450 0.81397 0.79227 0.43729 0.95467 0.82373 0.83616 0.15149 0.22530 0.21554 0.51841 0.23925 0.51841 0.23926 0.51906 0.23988 0.51906 0.23988 0.50647 0.19872 0.50648 0.19871 0.51215 0.25886 0.51215 0.25886 0.50869 0.25020 -5.4145 -0.0247 0.8920 5.4875 -92.1193 -66.1339 -73.3057 -0.1311 4.1664 -0.0405 -14.9330 11.0524 3.8806 -0.1311 4.1664 -0.0405 -229.2805 -0.5094 16.3949 -16.9769 -1.3748 3.3143 -0.5876 -0.2101 9.7465 0.1251 -4152.2480 -310.1256 -208.0274 -14.3423 78.2469 -8.1363 0.6183 59.5648 1.2281 -581.1703 -576.2138 -98.3859 0.2548 22.2324 -2.7297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.945924 0.000000 2.826641 5.231541 0.000000 5.328927 8.029177 2.866671 0.000000 3.618270 6.060226 1.419328 2.464019 0.000000 3.616067 6.054256 1.419324 2.464017 2.439498 0.000000 4.809612 7.414447 2.458413 1.419705 1.410203 2.815562 0.000000 4.807925 7.409530 2.458372 1.419762 2.815558 1.410140 2.434432 0.000000 1.965672 3.808046 1.501225 4.367895 2.539256 2.538994 3.835512 3.835289 0.000000 6.764353 9.523217 4.384904 1.518407 3.857136 3.857090 2.557372 2.557373 5.886110 0.000000 1.744675 1.201506 4.157903 6.896628 4.990127 4.986107 6.308233 6.305016 2.827358 8.376429 0.000000 3.678199 5.832863 2.180174 3.453180 1.096741 3.435483 2.174494 3.912281 2.748827 4.730757 4.845398 0.000000 3.674243 5.821781 2.180174 3.453158 3.435481 1.096729 3.912274 2.174400 2.748413 4.730666 4.837973 4.345036 0.000000 5.596040 8.144463 3.447376 2.178223 2.171879 3.912137 1.096606 3.430518 4.709746 2.760799 7.060471 2.496133 5.008852 0.000000 5.593433 8.136479 3.447334 2.178281 3.912136 2.171819 3.430515 1.096610 4.709436 2.760784 7.055338 5.008863 2.496014 4.340188 0.000000 2.489067 3.730314 2.184335 4.908572 2.718380 3.436259 4.108870 4.614267 1.099589 6.403923 2.929178 2.509547 3.763993 4.805526 5.563560 0.000000 2.488876 3.724677 2.184205 4.908212 3.435918 2.718331 4.613897 4.108594 1.099589 6.403515 2.926015 3.763605 2.509832 5.563134 4.805294 1.810722 0.000000 7.361921 10.053781 4.904604 2.180657 4.613535 4.113985 3.430601 2.723716 6.381057 1.103885 8.929739 5.562366 4.813991 3.754437 2.517887 6.972654 6.736019 0.000000 7.362075 10.056087 4.904645 2.180672 4.113629 4.613915 2.723095 3.431155 6.381177 1.103880 8.930956 4.813436 5.562911 2.516663 3.755319 6.736593 6.972424 1.788504 0.000000 6.929687 9.801492 4.877229 2.173662 4.346937 4.345983 3.084421 3.083158 6.350550 1.107332 8.620299 5.177685 5.176188 3.195221 3.192994 6.924677 6.924219 1.780647 1.780690 0.000000 3.5749613 0.3733566 0.3611614 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= 132 132 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3584 LenP2D= 12253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.16D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.262172025000 -800.223300011595 0.038872013405 -800.402830321618 -0.179530310023 -800.457345565601 -0.054515243983 -800.496183820468 -0.038838254867 -800.496969202500 -0.000785382032 -800.497000188724 -0.000030986223 -800.497010291248 -0.000010102524 -800.497012334639 -0.000002043391 -800.496959063589 0.000053271050 -800.496959258907 -0.000000195318 -800.496959140925 0.000000117982 -800.496959315139 -0.000000174214 -800.496959332894 -0.000000017755 -800.496959333274 -0.000000000380 -800.496959333384 -0.000000000110 -800.496959333387 -0.000000000003 -800.496959333 17 7.980237478431e+02 -3.094479324745e+03 8.888984529531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13020878e+00 -9.70979033e-03 3.50920876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004366851 -0.000330857 -0.033091994 0.097880884 0.000783425 0.020058361 -0.001831812 0.000075128 0.010617811 -0.006361606 -0.000026247 0.000316426 0.004020721 0.005611262 0.000075402 0.004119314 -0.005529511 0.000185540 -0.002046625 0.004145298 -0.000875054 -0.001980621 -0.004197152 -0.000790183 -0.003736351 0.000283383 0.032834877 -0.012413185 -0.000098606 -0.002565747 -0.068689834 -0.000556250 -0.014767435 0.003086611 0.003402558 0.000942048 0.003125378 -0.003348219 0.001006896 -0.003290947 0.003866470 -0.000255515 -0.003239846 -0.003917748 -0.000180612 -0.000514736 -0.000451455 -0.005499818 -0.000533345 0.000341121 -0.005494223 -0.000777689 -0.003948731 0.000942894 -0.000822716 0.003956140 0.000863824 -0.001626745 -0.000060010 -0.004323496 0.097880884 0.017222142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.510425687692 -800.510476159904 -0.000050472212 -800.510472128511 0.000004031393 -800.510486001433 -0.000013872922 -800.510488917549 -0.000002916116 -800.510489060199 -0.000000142650 -800.510489087252 -0.000000027053 -800.510489088235 -0.000000000983 -800.510489088412 -0.000000000177 -800.510489088418 -0.000000000005 -800.510489088 10 7.972831364441e+02 -3.061896859213e+03 8.730699013430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -88.134472 -14.020196 -9.960619 -9.959600 -9.937514 -9.934436 -9.924834 -9.924806 -9.919965 -9.919948 -9.905434 -7.734516 -5.758594 -5.752653 -5.743125 -0.836941 -0.801666 -0.757922 -0.717582 -0.691649 -0.661453 -0.605113 -0.567005 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9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74112 1.22724 0.97894 1.00720 1.10698 0.81670 1.78638 1.81176 1.79502 0.21275 0.20863 0.21160 0.54623 0.87271 0.65338 0.27389 0.91611 0.54578 1.16050 0.82957 0.96186 0.73899 1.01741 0.86325 0.80834 0.15390 0.24511 0.21296 1.17437 0.81407 0.75175 0.38441 0.87502 0.92140 0.79820 -0.16511 -0.23570 0.20750 1.17445 0.81405 0.76094 0.39459 0.89841 0.91674 0.74575 -0.11610 -0.22125 0.19657 1.17441 0.81404 0.75474 0.54764 0.91926 0.92859 0.75670 0.08128 0.14317 0.23817 1.17441 0.81404 0.75474 0.54766 0.91965 0.92810 0.75684 0.08324 0.14006 0.23890 1.17440 0.81406 0.75268 0.54638 0.91424 0.92888 0.76778 0.10089 0.13440 0.23973 1.17440 0.81406 0.75267 0.54642 0.91392 0.92923 0.76777 0.09841 0.13715 0.23922 1.17439 0.81406 0.72260 0.86856 0.86822 0.97796 0.77657 0.10448 0.35046 0.15074 1.17419 0.81433 0.72372 0.73083 0.87031 0.93722 0.92551 0.14492 0.25063 0.22879 1.17464 0.81402 0.79490 0.45797 0.91734 0.79841 0.81831 0.13572 0.23704 0.21604 0.51508 0.24665 0.51508 0.24660 0.51546 0.24930 0.51546 0.24930 0.50924 0.19821 0.50922 0.19818 0.50960 0.26229 0.50962 0.26231 0.50591 0.25293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N C C C C C C C C C H H H H H H H H H 0.287596 0.008099 0.474090 0.435853 -0.357994 -0.357649 -0.373436 -0.373240 -0.808044 -0.800449 -0.364382 0.238275 0.238320 0.235237 0.235239 0.292544 0.292592 0.228104 0.228078 0.241165 0.00000 -2.36297694e+00 -7.77230561e-03 2.43323472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0061 -0.0198 0.6185 6.0379 -93.5880 -66.3243 -74.2254 -0.0919 2.5932 -0.0438 -15.5421 11.7216 3.8205 -0.0919 2.5932 -0.0438 -259.2123 -0.5096 16.7767 -21.6863 -1.2092 -6.3738 -5.5485 -0.2375 10.4202 0.0706 -4495.7130 -313.4630 -216.0825 -13.2729 20.9389 -8.1254 0.5034 58.8251 1.0664 -626.6640 -626.0580 -100.8793 -0.0593 21.8275 -2.7368 0 -800.5104891 6.057E-9 3.594E-4 -11.5551707,8.7147282,2.8404425,-0.0683624,1.9280158,-0.0325974 C01 [X(C9H9N1S1)] -2.3629769 -0.0077723 0.2433235 @ 0.001515911 0.000076164 0.000260663 -0.001793451 0.000090603 -0.000515900 0.000212148 0.000004999 -0.000021668 -0.000100611 -0.000004076 -0.000048734 -0.000035295 -0.000014128 0.000008603 -0.000032070 0.000015167 0.000002914 -0.000081235 0.000100496 0.000011402 -0.000082678 -0.000101901 0.000004171 -0.000916425 0.000001338 0.000098608 0.000503717 0.000002178 0.000081989 0.000681183 -0.000165264 -0.000151696 0.000012969 -0.000005017 -0.000001437 0.000015145 0.000003817 0.000007270 0.000023437 -0.000039143 -0.000025537 0.000023182 0.000037385 -0.000022631 0.000185654 -0.000030029 0.000158268 0.000191693 0.000037328 0.000162130 -0.000117467 0.000017532 0.000011403 -0.000116823 -0.000021783 0.000007564 -0.000088986 -0.000005666 -0.000027382 154.16799999999995 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000186039 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10162.inp" -scrdir="/scratch/" chk=000186039-Freq.chk nprocshared=4 mem=3GB #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 000186039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 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 (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| 0.001800 0.000360 0.007770 0.002394 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.000915e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.0333158389 136 312 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.945924 0.000000 2.826642 5.231541 0.000000 5.328927 8.029177 2.866671 0.000000 3.618270 6.060226 1.419327 2.464019 0.000000 3.616067 6.054257 1.419325 2.464017 2.439498 0.000000 4.809612 7.414447 2.458413 1.419706 1.410203 2.815562 0.000000 4.807925 7.409530 2.458372 1.419762 2.815557 1.410140 2.434433 0.000000 1.965673 3.808047 1.501224 4.367895 2.539256 2.538994 3.835512 3.835289 0.000000 6.764353 9.523218 4.384904 1.518408 3.857136 3.857090 2.557372 2.557374 5.886109 0.000000 1.744675 1.201506 4.157903 6.896628 4.990127 4.986108 6.308233 6.305016 2.827359 8.376429 0.000000 3.678199 5.832863 2.180173 3.453179 1.096741 3.435483 2.174493 3.912281 2.748827 4.730756 4.845398 0.000000 3.674243 5.821781 2.180174 3.453157 3.435480 1.096729 3.912274 2.174400 2.748413 4.730666 4.837973 4.345035 0.000000 5.596040 8.144463 3.447376 2.178223 2.171880 3.912137 1.096606 3.430518 4.709746 2.760798 7.060471 2.496134 5.008852 0.000000 5.593434 8.136479 3.447335 2.178280 3.912136 2.171819 3.430515 1.096609 4.709436 2.760784 7.055338 5.008863 2.496014 4.340188 0.000000 2.489067 3.730314 2.184335 4.908572 2.718380 3.436259 4.108871 4.614267 1.099588 6.403923 2.929178 2.509547 3.763993 4.805526 5.563560 0.000000 2.488876 3.724678 2.184205 4.908211 3.435918 2.718332 4.613898 4.108593 1.099590 6.403515 2.926015 3.763605 2.509832 5.563134 4.805294 1.810721 0.000000 7.361921 10.053781 4.904605 2.180657 4.613535 4.113985 3.430602 2.723716 6.381056 1.103886 8.929739 5.562366 4.813991 3.754437 2.517886 6.972654 6.736019 0.000000 7.362076 10.056088 4.904645 2.180672 4.113630 4.613915 2.723095 3.431155 6.381177 1.103880 8.930956 4.813436 5.562911 2.516663 3.755319 6.736593 6.972425 1.788505 0.000000 6.929688 9.801493 4.877229 2.173662 4.346937 4.345983 3.084421 3.083158 6.350550 1.107332 8.620299 5.177684 5.176189 3.195221 3.192994 6.924677 6.924219 1.780648 1.780690 0.000000 C9H9NS 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 0 154.16799999999995 AuxInfo=1/0/N:10,7,8,5,6,9,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,9.3,10.1/rA:20SN1C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s1s2;s5;s6;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.5749605 0.3733566 0.3611614 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= 3916 NPrTT= 19563 LenC2= 3584 LenP2D= 12253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.16D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.282338091811 -800.166520144910 0.115817946901 -800.408747110245 -0.242226965335 -800.463063942388 -0.054316832143 -800.507944987273 -0.044881044885 -800.510500481671 -0.002555494397 -800.510593422663 -0.000092940992 -800.510601304869 -0.000007882206 -800.510602297867 -0.000000992998 -800.510483915491 0.000118382376 -800.510483862353 0.000000053138 -800.510483946477 -0.000000084124 -800.510484125538 -0.000000179061 -800.510484164106 -0.000000038568 -800.510484165187 -0.000000001081 -800.510484165199 -0.000000000013 -800.510484165211 -0.000000000012 -800.510484165 17 7.972831835233e+02 -3.061896956073e+03 8.730699725456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 4.19D+02 1.40D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 2.07D+02 6.35D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 1.06D+00 2.94D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 1.36D-03 9.28D-03. 41 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 4.95D-07 1.23D-04. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 4.03D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 4.22D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.186 0.073 96.434 11.082 0.016 71.089 362.778 0.288 191.994 34.824 0.090 124.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.900S 2017-10-10T02:41:39.000+02:00 -88.13447 -14.02019 -9.96062 -9.95960 -9.93752 -9.93444 -9.92483 -9.92481 -9.91996 -9.91995 -9.90543 -7.73451 -5.75859 -5.75265 -5.74312 -0.83694 -0.80167 -0.75792 -0.71758 -0.69165 -0.66145 -0.60511 -0.56700 -0.53478 -0.46504 -0.45785 -0.44666 -0.42240 -0.39277 -0.38877 -0.38662 -0.38111 -0.35915 -0.35037 -0.32921 -0.32639 -0.32190 -0.31162 -0.30550 -0.29144 -0.24406 -0.23088 -0.22819 -0.08386 -0.05539 -0.04254 -0.00264 -0.00094 0.01617 0.07254 0.07593 0.09094 0.10788 0.12205 0.13444 0.13874 0.13893 0.14705 0.15739 0.15903 0.18310 0.18433 0.21464 0.23409 0.24129 0.24168 0.25061 0.26962 0.28439 0.29704 0.29712 0.31665 0.31954 0.32399 0.33782 0.34287 0.36552 0.36627 0.37282 0.38424 0.39627 0.39822 0.40582 0.42140 0.42908 0.43606 0.46170 0.49326 0.50392 0.51201 0.54882 0.55992 0.56327 0.61246 0.62139 0.63399 0.66223 0.67102 0.67839 0.71378 0.73784 0.75094 0.78397 0.86099 0.88485 0.91890 0.93228 0.95401 0.96044 1.00914 1.02265 1.06903 1.06920 1.09524 1.14266 1.14927 1.25118 1.27612 1.31336 1.32801 1.44594 5.09892 5.10839 5.18860 7.32434 22.28855 22.43830 22.50335 22.55456 22.57399 22.62329 22.64667 22.67944 22.76616 31.47153 191.56041 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 S N C C C C C C C C C H H H H H H H H H 0.287613 0.008091 0.474047 0.435870 -0.357971 -0.357631 -0.373479 -0.373229 -0.808041 -0.800441 -0.364386 0.238269 0.238321 0.235247 0.235241 0.292545 0.292594 0.228102 0.228076 0.241163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.287613 0.008091 0.474047 0.435870 -0.119702 -0.119310 -0.138232 -0.137988 -0.222902 -0.103101 -0.364386 0.00000 2.36873326e+00 3.18194339e-03 -1.79377035e-01 2.05186273e+02 7.33022657e-02 9.64337611e+01 1.10818067e+01 1.63753145e-02 7.10886698e+01 -43.9844 -16.4846 -3.4916 -0.0016 -0.0009 0.0004 4.3236 31.4691 49.4491 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 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 -43.4893 28.3700 49.3516 57.2786 119.9182 169.8615 275.9954 312.3954 367.3555 385.2588 400.7970 405.2615 479.2906 488.2252 598.7596 636.8880 639.2200 725.5527 741.9878 822.8774 838.8541 848.6803 888.4889 958.1670 976.1302 987.7816 1012.5017 1047.0475 1099.5083 1137.6036 1193.0619 1223.1244 1226.2519 1235.2452 1314.1913 1378.5511 1396.7867 1409.8137 1455.3538 1469.7138 1472.6555 1508.1756 1582.8083 1622.7088 2085.3456 2978.3555 3056.3773 3060.5923 3089.8680 3119.4858 3120.8842 3139.9246 3141.6684 3146.5572 1.0267 5.4521 6.5597 5.7649 8.4035 5.4507 2.3830 4.8538 2.4286 11.4469 8.6448 2.8461 4.7669 3.6145 6.2194 6.6456 8.1827 3.3375 3.1147 3.2417 1.9569 1.2522 1.4883 1.3331 1.3885 1.3931 2.9203 1.5803 1.1847 1.1470 1.1135 3.2260 1.7712 1.6020 1.2788 5.2961 1.2202 2.9436 1.1243 1.1019 1.0551 2.7274 6.0428 6.3559 12.7181 1.0387 1.0572 1.0948 1.1000 1.0875 1.0877 1.1010 1.1065 1.0979 0.0011 0.0026 0.0094 0.0111 0.0712 0.0927 0.1070 0.2791 0.1931 1.0010 0.8182 0.2754 0.6452 0.5076 1.3137 1.5882 1.9699 1.0352 1.0103 1.2933 0.8113 0.5314 0.6922 0.7211 0.7795 0.8008 1.7639 1.0207 0.8439 0.8746 0.9338 2.8435 1.5692 1.4402 1.3012 5.9300 1.4026 3.4471 1.4031 1.4024 1.3482 3.6551 8.9196 9.8607 32.5859 5.4284 5.8184 6.0425 6.1878 6.2349 6.2418 6.3954 6.4349 6.4044 0.6636 2.2962 0.1298 0.6424 6.3808 1.7308 1.8412 4.2909 0.0650 0.1638 2.4975 0.0126 23.8142 17.7847 36.9684 0.0076 9.4954 9.9178 5.8473 10.0504 33.9645 0.0004 0.9015 1.1760 0.0036 0.0931 3.1071 19.1547 4.4403 7.8044 10.2658 2.9580 2.2288 64.4467 0.3196 0.1202 12.8520 2.8877 5.4785 15.3493 13.2331 14.8105 0.0311 27.2124 42.7641 28.1648 8.3678 22.0726 16.5465 0.6203 22.1780 16.4064 20.5940 1.0448 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.01 -0.01 -0.11 -0.27 0.49 0.11 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