Gaussian 09 GINC-KIMIK2072 CBGUSER 000184545 EM64L-G09RevD.01 13-Oct-2017 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 221.6230999999999 0 1 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24185.inp" -scrdir="/scratch/" chk=000184545.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 000184545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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 R21 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 10 10 11 11 12 13 12 5 8 14 9 14 18 9 14 19 20 8 9 10 11 12 15 13 16 13 17 1.724 1.7336 1.746 1.2083 1.4111 1.4365 1.0195 1.3212 1.4054 1.0101 1.0 1.414 1.4882 1.4002 1.3965 1.3924 1.0881 1.3922 1.09 1.4084 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 14 2 14 14 19 8 8 9 2 2 7 4 4 5 7 7 12 8 8 13 1 1 10 11 11 12 3 3 4 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 18 18 9 19 20 20 9 10 10 7 11 11 5 7 7 12 15 15 13 16 16 10 13 13 12 17 17 4 6 6 94.5224 124.2453 115.8012 119.9534 110.1696 117.8948 125.2798 116.8247 110.1572 119.939 129.9039 109.2851 128.7709 121.944 124.7505 119.3838 115.8657 117.4388 121.6942 120.8671 118.2207 120.982 120.7973 118.7408 118.3698 122.8894 119.5682 120.6216 119.8102 125.2796 121.6735 113.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 5 5 14 14 18 18 9 9 18 18 2 2 19 19 20 20 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 15 15 8 8 16 16 1 1 10 10 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 5 8 8 9 9 9 9 14 14 14 14 9 9 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 7 11 5 7 5 7 3 6 3 6 4 7 3 4 3 4 2 11 2 11 4 5 4 5 12 15 12 15 13 16 13 16 1 13 1 13 12 17 12 17 11 17 11 17 0.0091 -0.0095 179.9933 -0.0989 179.9175 179.9441 -0.0395 -0.054 179.9165 179.9012 -0.1283 -179.9903 -0.0061 0.0915 -179.8802 179.7902 -0.1815 0.0075 -179.9951 -179.9936 0.0038 179.9841 -0.001 -0.0147 -179.9997 -0.0017 179.9991 179.9969 -0.0023 179.9953 -0.003 -0.0016 -179.9999 -179.994 -0.0025 0.0052 179.9967 -0.0026 -179.9988 179.9958 -0.0004 179.9963 -0.0075 0.0047 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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= 5460 NPrTT= 27338 LenC2= 4817 LenP2D= 15975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.18D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01208 0.01374 0.01419 0.01466 0.01543 0.01618 0.01620 0.01645 0.01846 0.01951 0.02052 0.02091 0.02096 0.02140 0.02155 0.02164 0.04566 0.07825 0.15384 0.16000 0.16003 0.16017 0.16036 0.16175 0.19197 0.22470 0.23357 0.24269 0.24880 0.25000 0.25032 0.25047 0.25929 0.26097 0.31794 0.32752 0.34427 0.34687 0.34859 0.35309 0.39555 0.40537 0.42460 0.43801 0.44381 0.44474 0.45549 0.45926 0.46063 0.47591 0.48044 0.53871 0.59691 0.93165 RFO step: Lambda=-6.66270664D-06. 1 2 3 0.00188885 0.00000596 0.00000000 0.00000421 0.00000207 0.00000207 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 D39 D40 D41 D42 D43 D44 D45 3.44824 3.46607 3.41245 2.37148 2.65333 2.68585 1.92884 2.54180 2.64116 1.92160 1.92290 2.69396 2.78193 2.68232 2.66731 2.64740 2.06909 2.66355 2.06701 2.67695 2.06583 1.61525 2.22055 2.01001 2.05263 1.88709 2.02654 2.18489 2.07176 1.94105 2.08752 2.25461 1.91597 2.24725 2.11997 2.13629 2.08148 2.06541 2.06098 2.13703 2.08517 2.07412 2.11619 2.09288 2.07328 2.06807 2.14184 2.08194 2.10571 2.09554 2.17734 2.14189 1.96393 0.00014 -0.00019 3.14156 -0.00406 3.13808 3.13934 -0.00172 -0.00665 -3.14031 3.13311 -0.00056 -3.14112 -0.00006 0.00264 3.13650 -3.14099 -0.00714 0.00019 -3.14155 -3.14137 0.00007 3.14099 -0.00009 -0.00064 3.14147 -0.00013 3.14125 3.14150 -0.00031 3.14145 -0.00014 0.00004 -3.14155 -3.14159 0.00007 0.00022 -3.14131 -0.00009 3.14156 3.14150 -0.00003 -3.14149 0.00004 0.00004 3.14157 -0.00042 -0.00014 -0.00026 -0.00050 -0.00003 0.00028 -0.00004 -0.00008 0.00007 0.00016 0.00030 0.00039 0.00005 -0.00013 0.00050 0.00024 0.00023 -0.00017 0.00006 0.00049 0.00012 -0.00023 0.00011 -0.00004 -0.00008 0.00037 0.00006 -0.00011 0.00005 -0.00026 0.00015 0.00011 0.00029 0.00001 -0.00029 0.00028 -0.00012 -0.00016 0.00023 -0.00011 -0.00012 0.00003 0.00001 -0.00004 0.00022 0.00020 -0.00042 0.00030 -0.00012 -0.00017 0.00008 0.00033 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00018 -0.00023 0.00020 -0.00020 -0.00001 0.00000 -0.00017 0.00023 -0.00024 0.00016 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00098 -0.00461 0.00059 -0.00029 -0.00040 0.00078 -0.00013 -0.00053 0.00039 0.00018 0.00026 0.00029 0.00076 -0.00009 0.00045 0.00046 0.00027 -0.00011 0.00011 0.00056 0.00019 0.00056 0.00041 -0.00031 -0.00010 0.00119 0.00038 -0.00038 -0.00001 -0.00027 -0.00007 0.00034 -0.00078 0.00107 -0.00030 0.00041 0.00028 -0.00069 0.00080 -0.00051 -0.00029 0.00007 0.00012 -0.00018 0.00068 0.00043 -0.00112 0.00062 -0.00018 -0.00044 0.00006 0.00046 -0.00053 -0.00001 0.00004 0.00001 0.00036 0.00025 -0.00013 -0.00024 0.00321 -0.00371 0.00371 -0.00321 -0.00014 -0.00003 -0.00290 0.00386 -0.00376 0.00300 -0.00006 -0.00003 -0.00003 -0.00001 0.00017 0.00006 0.00014 0.00003 0.00000 0.00002 0.00004 0.00005 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00156 0.00181 -0.00187 -0.00073 0.00032 0.00022 0.00000 -0.00001 -0.00006 0.00013 0.00017 0.00052 -0.00022 -0.00042 0.00047 0.00000 0.00032 -0.00045 0.00004 0.00045 0.00015 -0.00106 -0.00017 0.00017 0.00000 0.00053 0.00027 -0.00034 0.00006 -0.00073 0.00058 0.00014 0.00159 -0.00085 -0.00074 0.00097 -0.00064 -0.00033 0.00016 -0.00012 -0.00004 0.00001 -0.00003 0.00002 0.00028 0.00041 -0.00069 0.00068 -0.00030 -0.00038 0.00030 0.00068 -0.00097 0.00005 -0.00005 -0.00002 -0.00053 -0.00046 -0.00044 -0.00037 -0.00001 -0.00060 -0.00010 -0.00070 0.00003 -0.00003 -0.00033 0.00025 -0.00078 -0.00020 0.00004 0.00001 0.00004 0.00001 -0.00007 -0.00001 -0.00007 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00254 -0.00280 -0.00129 -0.00102 -0.00008 0.00100 -0.00013 -0.00054 0.00033 0.00030 0.00043 0.00081 0.00054 -0.00050 0.00093 0.00046 0.00059 -0.00057 0.00015 0.00101 0.00033 -0.00051 0.00024 -0.00014 -0.00010 0.00172 0.00066 -0.00072 0.00005 -0.00100 0.00052 0.00049 0.00081 0.00022 -0.00103 0.00138 -0.00036 -0.00102 0.00096 -0.00063 -0.00033 0.00007 0.00009 -0.00016 0.00097 0.00084 -0.00181 0.00129 -0.00047 -0.00082 0.00037 0.00115 -0.00149 0.00005 -0.00002 -0.00001 -0.00017 -0.00022 -0.00057 -0.00061 0.00320 -0.00431 0.00360 -0.00391 -0.00011 -0.00007 -0.00323 0.00411 -0.00454 0.00280 -0.00002 -0.00002 0.00001 0.00000 0.00010 0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.44570 3.46327 3.41117 2.37046 2.65325 2.68685 1.92872 2.54126 2.64149 1.92190 1.92333 2.69476 2.78247 2.68182 2.66823 2.64785 2.06968 2.66298 2.06716 2.67797 2.06617 1.61475 2.22079 2.00986 2.05253 1.88881 2.02720 2.18417 2.07181 1.94005 2.08804 2.25510 1.91678 2.24747 2.11893 2.13767 2.08112 2.06439 2.06194 2.13640 2.08484 2.07419 2.11628 2.09271 2.07424 2.06891 2.14003 2.08324 2.10523 2.09472 2.17770 2.14304 1.96244 0.00019 -0.00021 3.14156 -0.00423 3.13786 3.13877 -0.00233 -0.00345 3.13856 3.13671 -0.00447 -3.14122 -0.00013 -0.00059 3.14060 3.13766 -0.00434 0.00018 -3.14157 -3.14136 0.00007 3.14108 -0.00003 -0.00057 3.14150 -0.00014 3.14123 3.14152 -0.00030 3.14146 -0.00015 0.00005 -3.14155 -3.14158 0.00009 0.00024 -3.14129 -0.00011 3.14155 3.14149 -0.00004 -3.14148 0.00005 0.00004 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000182 0.008486 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.006118e-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 R21 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 10 10 11 11 12 13 12 5 8 14 9 14 18 9 14 19 20 8 9 10 11 12 15 13 16 13 17 1.8247 1.8342 1.8058 1.2549 1.4041 1.4213 1.0207 1.3451 1.3976 1.0169 1.0176 1.4256 1.4721 1.4194 1.4115 1.4009 1.0949 1.4095 1.0938 1.4166 1.0932 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001 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 5 9 9 14 2 14 14 19 8 8 9 2 2 7 4 4 5 7 7 12 8 8 13 1 1 10 11 11 12 3 3 4 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 18 18 9 19 20 20 9 10 10 7 11 11 5 7 7 12 15 15 13 16 16 10 13 13 12 17 17 4 6 6 92.5472 127.228 115.165 117.6069 108.1223 116.1121 125.1849 118.7029 111.2142 119.6061 129.1797 109.777 128.7579 121.465 122.4005 119.2602 118.3393 118.0856 122.4431 119.4713 118.8383 121.2487 119.913 118.7901 118.4915 122.7184 119.2865 120.6482 120.0653 124.7523 122.7214 112.5247 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 5 5 14 14 18 18 9 9 18 18 2 2 19 19 20 20 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 15 15 8 8 16 16 1 1 10 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 5 8 8 9 9 9 9 14 14 14 14 9 9 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 7 11 5 7 5 7 3 6 3 6 4 7 3 4 3 4 2 11 2 11 4 5 4 5 12 15 12 15 13 16 13 16 1 13 1 13 12 17 12 17 11 17 11 0.0082 -0.0111 179.9983 -0.2324 179.7985 179.8707 -0.0983 -0.3808 180.0734 179.5138 -0.032 -179.9727 -0.0034 0.1515 179.7079 180.0344 -0.4092 0.011 -179.9976 -179.9874 0.004 179.9652 -0.0051 -0.0366 179.9931 -0.0072 179.9804 179.9948 -0.0176 179.992 -0.008 0.0023 -179.9976 -179.9996 0.0043 0.0124 -179.9837 -0.0053 179.9981 179.9947 -0.0019 -179.9941 0.0025 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.6230999999999 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.198254 0.000000 7.955979 4.545622 0.000000 5.637301 3.896386 2.351265 0.000000 6.357392 1.733600 2.832704 2.421161 0.000000 7.469528 6.034757 2.284408 2.370482 4.354513 0.000000 3.975453 2.584298 4.411639 2.503370 2.382421 4.860438 0.000000 4.471424 1.746003 5.184200 3.695317 2.555627 6.058247 1.413976 0.000000 5.302831 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2.180236 1.093192 7.723045 4.336635 2.512239 0.000000 5.009269 4.624585 3.249088 1.020699 3.284687 2.460249 2.582935 3.972463 2.057206 2.640055 5.025149 4.026763 5.044948 2.099147 2.117819 6.049195 6.073509 0.000000 8.388439 6.833447 2.527587 3.265776 5.018051 1.016866 5.745740 6.930485 4.551273 6.106234 8.201826 7.499109 8.449946 2.058749 5.529064 9.117098 9.506658 3.473851 0.000000 6.830131 6.526966 3.263498 2.573841 4.872552 1.017554 4.820500 6.170221 3.975790 4.825278 7.280366 6.164058 7.276164 2.151228 4.064372 8.290283 8.277969 2.260932 1.750232 0.000000 0.7728814 0.3305949 0.2315511 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= 161 161 161 161 161 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 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= 5460 NPrTT= 27338 LenC2= 4804 LenP2D= 15893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.80D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1404.86949212564 -1404.67029747109 0.199194654555 -1405.04663349522 -0.376336024132 -1405.10188439891 -0.055250903689 -1405.15805275485 -0.056168355939 -1405.18065191461 -0.022599159756 -1405.18445225425 -0.003800339646 -1405.18478145503 -0.000329200779 -1405.18483193244 -0.000050477413 -1405.18483766060 -0.000005728158 -1405.18497762647 -0.000139965872 -1405.18497752410 0.000000102371 -1405.18497769428 -0.000000170173 -1405.18497786385 -0.000000169573 -1405.18497790555 -0.000000041702 -1405.18497790685 -0.000000001296 -1405.18497790713 -0.000000000285 -1405.18497790715 -0.000000000013 -1405.18497790715 -0.000000000002 -1405.18497791 19 1.401087558984e+03 -5.350886153485e+03 1.526929174016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.34451388e-01 -1.74935432e+00 -6.03114910e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.025878571 -0.039192148 0.000020056 0.003925510 0.044724022 -0.000020185 -0.031658069 0.058458525 0.000174569 -0.005293720 0.010037200 0.000034291 -0.029806719 -0.001922837 -0.000003737 0.004626921 0.007198274 0.000028502 -0.018922633 -0.000065648 0.000001049 0.004898617 -0.008715865 0.000004087 0.015683244 -0.024978750 0.000008661 -0.002574234 -0.000410616 -0.000002719 0.004720151 0.008109707 0.000000547 -0.013596898 0.018265967 -0.000018447 0.007800912 0.000906442 0.000005928 0.027921753 -0.058425069 -0.000225015 0.000095163 -0.005228240 0.000007128 0.002101678 0.002027098 -0.000001906 0.001445369 -0.000476026 -0.000001583 -0.001544765 -0.000772056 0.000006320 -0.006095938 0.004420165 0.000044868 0.010395086 -0.013960144 -0.000062413 0.058458525 0.016498547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1405.19894091221 -1405.19902368482 -0.000082772610 -1405.19895943302 0.000064251795 -1405.19903693291 -0.000077499891 -1405.19904038312 -0.000003450211 -1405.19913859043 -0.000098207302 -1405.19913854449 0.000000045934 -1405.19913861034 -0.000000065852 -1405.19913884529 -0.000000234950 -1405.19913887037 -0.000000025074 -1405.19913887080 -0.000000000433 -1405.19913887109 -0.000000000291 -1405.19913887111 -0.000000000017 -1405.19913887110 0.000000000005 -1405.19913887 14 1.400323286250e+03 -5.319947927923e+03 1.511901501305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719942 -88.135443 -18.739391 -14.061313 -14.032669 -14.031520 -10.045867 -10.002507 -9.989581 -9.964714 -9.955998 -9.952360 -9.946505 -9.945238 -9.198916 -7.735402 -7.024779 -7.010843 -7.010605 -5.758727 -5.753517 -5.745100 -0.973560 -0.906874 -0.861425 -0.833015 -0.826033 -0.782251 -0.727923 -0.713455 -0.670813 -0.616415 -0.598326 -0.563908 -0.535358 -0.524208 -0.504265 -0.472685 -0.458262 -0.444015 -0.423062 -0.417139 -0.414213 -0.384462 -0.372150 -0.358429 -0.357678 -0.348508 -0.324963 -0.311008 -0.287058 -0.281330 -0.261632 -0.255115 -0.238201 -0.236731 -0.213724 -0.205988 -0.094320 -0.065008 -0.057877 -0.032994 -0.027778 0.010281 0.018745 0.025597 0.061315 0.081782 0.090417 0.105673 0.125937 0.132041 0.135019 0.176431 0.179847 0.188392 0.205949 0.225716 0.227819 0.237590 0.264196 0.266466 0.277167 0.288933 0.301333 0.312840 0.320299 0.321850 0.337034 0.341387 0.358730 0.361924 0.370763 0.371313 0.377679 0.384479 0.409582 0.415958 0.423984 0.424887 0.453136 0.460140 0.476161 0.485507 0.488267 0.500092 0.513158 0.529749 0.542630 0.558004 0.574617 0.592219 0.595399 0.604505 0.617724 0.649491 0.676478 0.677089 0.683018 0.705839 0.743032 0.772734 0.778025 0.790227 0.800319 0.821604 0.846073 0.878975 0.912463 0.918984 0.951679 0.956893 1.001713 1.019777 1.041220 1.075568 1.125098 1.134487 1.137040 1.179497 1.246434 1.285358 1.313864 1.389205 1.472225 1.658380 5.068965 5.110675 5.164306 5.858593 5.891353 5.894055 7.401024 8.799288 22.239318 22.383049 22.478369 22.530777 22.586861 22.651359 22.662378 22.755755 31.426658 31.441020 31.521426 41.535972 191.654058 217.701900 137.016886 121.096030 29.117385 22.045009 22.046492 22.047127 15.960730 15.955289 15.956426 15.952924 15.952659 15.954056 15.955205 15.955270 21.398159 18.394166 20.479045 20.497731 20.497607 17.455430 17.460999 17.474293 2.337390 2.013554 2.055160 1.920076 2.034910 2.317628 1.769153 2.113878 2.145934 1.922185 1.579722 1.597957 1.723890 1.615866 1.514769 1.521307 1.453633 1.618371 1.328862 1.890901 1.196979 1.186838 2.072722 2.368485 1.561236 1.401623 1.985855 1.563325 2.390236 1.858565 1.352392 2.011922 1.923585 1.802359 2.437981 1.903478 1.642857 1.655251 2.359451 2.632749 1.997910 1.636455 2.210624 2.325727 1.465225 1.902335 1.566967 1.289717 1.233668 1.480892 2.043999 1.443391 2.222424 1.501486 1.457256 1.601553 1.434467 1.260357 1.226133 1.557697 1.434326 1.871079 1.309702 1.437182 1.462541 1.858068 2.229201 1.692422 2.027431 1.502858 2.215372 2.332938 1.538498 1.861247 2.534897 2.242712 1.696002 2.345041 2.719478 2.428424 1.594683 2.842432 2.212186 2.008991 3.419369 2.101687 2.269613 2.779943 2.471011 2.894932 2.200593 2.091270 2.711538 2.843126 2.684136 3.169468 2.392739 2.334346 2.436046 2.949763 2.654733 2.791730 2.685524 2.826569 2.766129 2.826473 3.148274 3.034710 2.882426 2.987942 2.902850 2.875069 3.146835 2.632611 3.044045 2.704441 3.173142 3.133189 3.185047 3.415041 3.569535 3.011009 4.120568 5.084324 13.833240 13.880392 13.858183 16.518487 16.515888 16.579591 29.763109 34.863674 57.409832 57.394775 57.409824 57.405473 57.404260 57.398667 57.393626 57.383871 80.073233 80.072838 80.067631 105.847370 495.250639 561.930698 1.400323286250D+03 PT744.200S 2017-10-13T21:36:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O N N N C C C C C C C C H H H H H H -0.008439 0.465246 -0.178164 -0.469733 -0.357786 -0.664277 0.373207 -0.438057 0.229773 -0.294676 -0.223767 -0.176034 -0.216917 0.258310 0.234698 0.255881 0.261909 0.303207 0.346032 0.299586 0.00000 -14.03152 -10.04587 -10.00251 -9.98958 -9.96471 -9.95600 -9.95236 -9.94651 -9.94524 -9.19892 -7.73540 -7.02478 -7.01084 -7.01060 -5.75873 -5.75352 -5.74510 -0.97356 -0.90687 -0.86142 -0.83301 -0.82603 -0.78225 -0.72792 -0.71345 -0.67081 -0.61642 -0.59833 -0.56391 -0.53536 -0.52421 -0.50427 -0.47268 -0.45826 -0.44401 -0.42306 -0.41714 -0.41421 -0.38446 -0.37215 -0.35843 -0.35768 -0.34851 -0.32496 -0.31101 -0.28706 -0.28133 -0.26163 -0.25511 -0.23820 -0.23673 -0.21372 -0.20599 -0.09432 -0.06501 -0.05788 -0.03299 -0.02778 0.01028 0.01874 0.02560 0.06132 0.08178 0.09042 0.10567 0.12594 0.13204 0.13502 0.17643 0.17985 0.18839 0.20595 0.22572 0.22782 0.23759 0.26420 0.26647 0.27717 0.28893 0.30133 0.31284 0.32030 0.32185 0.33703 0.34139 0.35873 0.36192 0.37076 0.37131 0.37768 0.38448 0.40958 0.41596 0.42398 0.42489 0.45314 0.46014 0.47616 0.48551 0.48827 0.50009 0.51316 0.52975 0.54263 0.55800 0.57462 0.59222 0.59540 0.60450 0.61772 0.64949 0.67648 0.67709 0.68302 0.70584 0.74303 0.77273 0.77802 0.79023 0.80032 0.82160 0.84607 0.87898 0.91246 0.91898 0.95168 0.95689 1.00171 1.01978 1.04122 1.07557 1.12510 1.13449 1.13704 1.17950 1.24643 1.28536 1.31386 1.38921 1.47223 1.65838 5.06897 5.11067 5.16431 5.85859 5.89135 5.89405 7.40102 8.79929 22.23932 22.38305 22.47837 22.53078 22.58686 22.65136 22.66238 22.75576 31.42666 31.44102 31.52143 41.53597 191.65406 217.70190 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 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0.75854 0.01818 -0.50053 -0.85172 -0.01161 1.40466 -0.61919 -0.34320 -0.19255 0.08977 -0.11660 0.16250 0.28201 -0.50502 -0.43150 -0.00994 -0.00244 -0.00086 0.60089 0.33749 0.99927 -0.00131 -0.39845 0.00957 0.33770 -0.02056 0.05705 -0.02784 -0.00005 0.03032 -0.08140 -0.00155 -0.03449 0.05861 0.42415 -0.01687 0.40480 0.16647 -0.06850 0.00090 -0.08866 -0.01870 0.00009 -0.00869 -0.00062 0.49588 0.31239 -0.00235 0.17315 -0.07693 -0.00281 0.16436 -0.01675 0.39111 0.00181 0.21477 0.84840 -0.38308 0.24140 0.07712 1.17116 1.64465 -0.06050 0.94838 0.82538 -1.17001 0.74223 -0.08154 -0.24057 -0.19413 0.05687 -0.59557 0.48858 0.18659 -0.18376 0.18179 0.21731 0.01219 0.64556 0.48716 -0.10546 -0.38428 -0.17043 -0.00010 0.00882 -0.01181 -0.00004 -0.00399 0.00863 -0.03257 -0.01860 -0.03393 0.03270 0.01449 0.00075 0.01374 -0.01573 -0.00791 -0.00341 -0.00706 0.01324 -0.00032 -0.00668 -0.00655 -0.00418 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22402 0.97467 1.01024 1.08865 0.93006 1.79738 1.78746 1.80262 0.22767 0.22848 0.22786 0.85561 0.72884 0.91588 0.85551 0.67258 0.98145 0.74115 1.22717 0.97985 1.00560 1.11303 0.85589 1.78672 1.79624 1.80957 0.21257 0.21077 0.20904 0.55119 0.67727 0.84282 0.24496 0.47810 0.88011 1.13254 0.85915 0.97946 0.84699 1.20460 1.11710 1.05424 0.35330 0.28614 0.38392 1.15909 0.83121 0.82061 0.72608 0.96168 0.96980 1.20262 0.13162 0.15498 0.49516 1.16028 0.82973 0.91804 0.93691 0.96128 0.88802 0.90493 0.27649 0.11583 0.33176 1.15909 0.83138 0.81995 0.72677 0.98730 0.94779 1.21569 0.24445 0.16156 0.56568 1.17430 0.81387 0.75084 0.43647 0.89121 0.91172 0.82263 -0.03826 -0.37761 0.22232 1.17438 0.81385 0.73672 0.73449 0.92821 0.86477 0.80240 0.03955 0.03502 0.27868 1.17436 0.81403 0.77411 0.23566 0.88807 0.84825 0.82822 0.06939 -0.05836 0.19291 1.17433 0.81402 0.74786 0.53192 0.90648 0.93282 0.78984 0.02211 0.12803 0.23747 1.17437 0.81412 0.75285 0.53392 0.90805 0.94073 0.76853 -0.00575 0.12314 0.22270 1.17449 0.81397 0.74775 0.65378 0.89621 0.80450 0.83522 -0.02767 -0.02543 0.24997 1.17439 0.81411 0.75616 0.51921 0.95165 0.89195 0.76688 0.16994 -0.04878 0.22736 1.17450 0.81444 0.79428 0.12334 0.83936 0.86407 0.78137 0.15509 0.03709 0.15006 0.51305 0.25651 0.51236 0.23311 0.51019 0.22603 0.49913 0.19977 0.48639 0.16170 0.49420 0.20045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O N N N C C C C C C C C H H H H H H -0.052828 0.377937 -0.217461 -0.452852 -0.323277 -0.659660 0.392508 -0.408070 0.233358 -0.284861 -0.232649 -0.122789 -0.222860 0.266401 0.230443 0.254528 0.263782 0.301097 0.351909 0.305346 0.00000 9.92665252e-01 -1.78248895e+00 -7.88405420e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5231 -4.5306 -0.0200 5.1859 -97.0030 -85.3895 -98.7110 27.2123 0.0606 0.0228 -3.3019 8.3117 -5.0098 27.2123 0.0606 0.0228 -35.6740 -23.2344 -0.0446 -48.2870 -40.4575 -0.1613 -25.2282 0.7948 -0.1004 0.0167 -3528.2438 -1612.6412 -105.6437 527.5684 0.2247 276.6545 0.8001 -0.1623 0.5117 -797.0796 -671.5955 -322.3958 -0.0989 0.0959 35.0297 0 -1405.1991389 5.576E-9 4.007E-4 -2.4548555,6.1795384,-3.7246829,20.2317012,0.0450567,0.0169446 C01 [X(C8H6Cl1N3O1S1)] 0.9926653 -1.7824889 -0.0078841 @ -0.000212571 0.000365483 -0.000000417 0.000064199 -0.000044452 0.000002929 0.000364878 -0.000351852 -0.000406697 0.000408093 -0.000175949 -0.000236861 0.000540748 -0.000024524 -0.000015972 0.000110526 0.000070554 -0.000223134 0.000132705 -0.000813108 0.000004948 -0.000909622 0.000728149 0.000003779 -0.000463216 0.000129944 -0.000039878 -0.000125722 0.000730722 -0.000001878 0.000642444 -0.000227321 0.000002915 0.000582116 -0.001340653 0.000002074 -0.000421335 0.000734538 -0.000000686 -0.000814704 0.000606104 0.001021411 -0.000099964 -0.000206553 -0.000000087 0.000049554 0.000048067 0.000000256 0.000114503 -0.000018797 -0.000000642 -0.000033460 0.000021633 -0.000028357 -0.000161777 -0.000019001 -0.000031208 0.000232605 -0.000212983 -0.000052495 221.6230999999999 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000184545 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.6230999999999 0 1 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24610.inp" -scrdir="/scratch/" chk=000184545-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 000184545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.001368 0.000402 0.019651 0.006598 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.211086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.5240325897 168 384 168 58 58 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 0 221.6230999999999 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.395511 0.000000 8.047258 4.671970 0.000000 5.689628 3.961695 2.372418 0.000000 6.518251 1.834166 2.855966 2.409270 0.000000 7.378900 6.114777 2.329049 2.344230 4.351367 0.000000 4.101390 2.652404 4.445555 2.481779 2.419973 4.800424 0.000000 4.607889 1.805792 5.261337 3.697861 2.630485 6.040936 1.425580 0.000000 5.396433 2.590001 2.987367 1.404083 1.345065 3.698349 1.472135 2.391290 0.000000 2.784701 4.012539 5.347859 3.057683 3.776441 5.096883 1.419420 2.458941 2.611922 0.000000 4.109251 2.905935 6.655570 4.937438 4.034936 7.270590 2.474908 1.411478 3.728351 2.863743 0.000000 1.824732 4.572710 6.696992 4.447409 4.823012 6.486893 2.418625 2.783258 3.834683 1.400941 2.438605 0.000000 2.793291 4.167097 7.277986 5.239235 4.953532 7.461105 2.835514 2.428605 4.293275 2.472789 1.409489 1.416582 0.000000 7.054093 4.783250 1.254934 1.421291 2.984686 1.397641 3.839034 4.922296 2.531039 4.474284 6.240365 5.867332 6.639597 0.000000 2.891493 4.858524 5.232312 2.860068 4.258039 4.513733 2.209313 3.468522 2.944842 1.094913 3.958055 2.161204 3.452526 4.179542 0.000000 4.966012 3.145156 7.395772 5.872723 4.629709 8.216816 3.470162 2.188722 4.579460 3.957540 1.093814 3.432151 2.172729 7.110451 5.051737 0.000000 2.909988 5.077684 8.371115 6.316912 6.009562 8.510178 3.928460 3.427626 5.385968 3.452698 2.180060 2.180236 1.093192 7.723044 4.336636 2.512240 0.000000 5.009270 4.624585 3.249088 1.020698 3.284687 2.460249 2.582935 3.972463 2.057206 2.640055 5.025148 4.026762 5.044948 2.099147 2.117819 6.049195 6.073509 0.000000 8.388439 6.833447 2.527587 3.265776 5.018051 1.016866 5.745740 6.930485 4.551273 6.106234 8.201825 7.499109 8.449946 2.058750 5.529064 9.117099 9.506658 3.473851 0.000000 6.830131 6.526966 3.263497 2.573841 4.872552 1.017554 4.820500 6.170221 3.975789 4.825278 7.280366 6.164057 7.276164 2.151228 4.064371 8.290283 8.277969 2.260932 1.750232 0.000000 C8H6ClN3OS 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 0 221.6230999999999 AuxInfo=1/0/N:13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1/rA:20ClSO1NN2NC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s10;s11;s13;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.7728815 0.3305949 0.2315512 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= 5460 NPrTT= 27338 LenC2= 4804 LenP2D= 15893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.80D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1404.89370823600 -1404.37792176915 0.515786466846 -1404.89297890075 -0.515057131600 -1405.14695695913 -0.253978058381 -1405.15116023306 -0.004203273927 -1405.19460018380 -0.043439950748 -1405.19826569173 -0.003665507923 -1405.19892708667 -0.000661394942 -1405.19900597912 -0.000078892452 -1405.19903087899 -0.000024899872 -1405.19903433371 -0.000003454714 -1405.19903574218 -0.000001408475 -1405.19918219286 -0.000146450675 -1405.19918207678 0.000000116080 -1405.19918220146 -0.000000124687 -1405.19918240890 -0.000000207440 -1405.19918243242 -0.000000023518 -1405.19918243333 -0.000000000908 -1405.19918243338 -0.000000000050 -1405.19918243342 -0.000000000038 -1405.19918243340 0.000000000016 -1405.19918243 21 1.400323271058e+03 -5.319948071239e+03 1.511901585158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 402653184 MDV= 301777329 LenX= 301777329 LenY= 301748664 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= 14196 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 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= 1.01D-14 1.59D-09 XBig12= 4.67D+02 1.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.01D-14 1.59D-09 XBig12= 1.99D+02 3.51D+00. 60 vectors produced by pass 2 Test12= 1.01D-14 1.59D-09 XBig12= 1.23D+00 2.02D-01. 60 vectors produced by pass 3 Test12= 1.01D-14 1.59D-09 XBig12= 1.48D-03 5.93D-03. 54 vectors produced by pass 4 Test12= 1.01D-14 1.59D-09 XBig12= 8.26D-07 1.17D-04. 15 vectors produced by pass 5 Test12= 1.01D-14 1.59D-09 XBig12= 9.93D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.59D-09 XBig12= 1.46D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.442 -5.295 170.171 -0.017 0.066 51.575 375.486 -44.742 389.894 -0.100 0.267 74.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.100S 2017-10-13T21:39:30.000+02:00 -100.71993 -88.13545 -18.73940 -14.06131 -14.03266 -14.03152 -10.04586 -10.00250 -9.98958 -9.96472 -9.95599 -9.95236 -9.94651 -9.94523 -9.19891 -7.73541 -7.02477 -7.01084 -7.01060 -5.75873 -5.75352 -5.74511 -0.97356 -0.90687 -0.86142 -0.83301 -0.82603 -0.78225 -0.72792 -0.71346 -0.67081 -0.61641 -0.59833 -0.56391 -0.53535 -0.52421 -0.50426 -0.47268 -0.45826 -0.44401 -0.42307 -0.41714 -0.41421 -0.38446 -0.37215 -0.35843 -0.35768 -0.34851 -0.32497 -0.31101 -0.28706 -0.28133 -0.26163 -0.25511 -0.23820 -0.23673 -0.21373 -0.20599 -0.09432 -0.06501 -0.05787 -0.03299 -0.02778 0.01028 0.01875 0.02560 0.06132 0.08178 0.09043 0.10568 0.12595 0.13204 0.13502 0.17643 0.17985 0.18840 0.20597 0.22572 0.22785 0.23759 0.26418 0.26645 0.27715 0.28894 0.30134 0.31286 0.32031 0.32187 0.33705 0.34140 0.35874 0.36193 0.37077 0.37131 0.37770 0.38450 0.40960 0.41595 0.42400 0.42491 0.45316 0.46018 0.47615 0.48550 0.48833 0.50006 0.51316 0.52974 0.54265 0.55804 0.57461 0.59226 0.59540 0.60450 0.61772 0.64947 0.67650 0.67710 0.68305 0.70584 0.74302 0.77278 0.77801 0.79024 0.80033 0.82160 0.84607 0.87897 0.91246 0.91898 0.95168 0.95692 1.00173 1.01969 1.04123 1.07551 1.12509 1.13447 1.13707 1.17949 1.24643 1.28538 1.31383 1.38921 1.47218 1.65841 5.06900 5.11068 5.16433 5.85862 5.89136 5.89406 7.40103 8.79931 22.23932 22.38305 22.47837 22.53078 22.58686 22.65136 22.66238 22.75575 31.42667 31.44102 31.52142 41.53596 191.65405 217.70191 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 Cl S O N N N C C C C C C C C H H H H H H -0.052803 0.377954 -0.217443 -0.452908 -0.323434 -0.659653 0.392546 -0.408113 0.233586 -0.284894 -0.232628 -0.122805 -0.222877 0.266362 0.230458 0.254528 0.263791 0.301106 0.351901 0.305326 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O N N N C C C C C C C C -0.052803 0.377954 -0.217443 -0.151802 -0.323434 -0.002426 0.392546 -0.408113 0.233586 -0.054436 0.021900 -0.122805 0.040914 0.266362 0.00000 1.23138725e+00 -1.62670337e+00 -8.88946516e-03 1.96442387e+02 -5.29457977e+00 1.70171429e+02 -1.66403450e-02 6.64919360e-02 5.15745319e+01 -36.6575 -6.3538 -2.7450 -0.0013 -0.0013 0.0007 2.2013 52.7066 89.8156 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 -36.6485 52.6988 89.8147 90.7370 155.1674 181.3339 223.7238 270.5693 271.5993 306.0278 306.2392 348.3456 417.9004 424.8973 492.4713 512.5695 515.4641 538.3322 549.8044 565.4115 596.3099 643.0065 694.4210 712.7566 734.6350 754.9625 810.4840 849.4184 880.4664 917.4639 953.4592 1033.6809 1045.5063 1071.9767 1127.4849 1148.8826 1246.3431 1269.5431 1313.4298 1390.7630 1403.7376 1420.8990 1486.2750 1503.6800 1567.8690 1589.4613 1614.2353 1682.6320 3143.7166 3158.0346 3182.0157 3539.2007 3553.2004 3696.8596 4.7923 4.0133 7.5078 7.9701 3.3532 12.5443 2.2473 8.1456 2.8240 14.9248 7.8412 5.7606 2.8953 6.2469 1.9933 1.5819 9.1711 5.8974 1.3279 6.1082 8.0468 5.3180 7.0924 9.0946 5.0509 9.0596 1.3427 1.6005 5.6815 4.5960 1.3414 6.7536 2.1139 1.9821 4.0557 1.3860 1.7165 1.6889 4.1221 7.7201 3.6951 3.0486 7.2705 2.1470 6.5089 7.1639 1.1916 4.8846 1.0923 1.0894 1.0969 1.0512 1.0707 1.1038 0.0038 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