Gaussian 09 GINC-KIMIK2031 CBGUSER 000237921 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.16219999999993 0 1 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6794.inp" -scrdir="/scratch/" chk=000237921.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 000237921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 10 10 10 11 11 12 12 8 9 13 14 24 14 9 11 22 9 13 8 10 15 16 17 18 19 20 21 12 14 13 23 1.8251 1.7641 1.2056 1.3778 0.9984 1.202 1.4087 1.4085 1.0243 1.3053 1.4396 1.5223 1.5284 1.1106 1.1106 1.1094 1.1095 1.097 1.0967 1.097 1.3545 1.4997 1.4902 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 14 9 9 11 9 8 8 8 10 10 15 1 1 1 7 7 17 1 1 5 7 7 7 19 19 20 5 5 12 11 11 13 2 2 6 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 24 11 22 22 13 10 15 16 15 16 16 7 17 18 17 18 18 5 6 6 19 20 21 20 21 21 12 14 14 13 23 23 6 12 12 4 11 11 103.0719 112.6576 116.9338 123.1844 119.8817 121.2523 110.3575 110.8766 110.8772 109.2647 109.2636 106.0958 105.9903 110.029 110.0322 112.5066 112.5053 105.8221 113.8295 121.4661 124.7044 111.8207 111.0274 111.8195 107.3175 107.2891 107.3176 121.2885 117.6965 121.015 121.0311 122.5745 116.3944 120.7884 124.4217 114.7899 120.8658 109.9373 129.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 9 8 8 24 24 11 11 22 22 9 9 22 22 13 13 9 9 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 5 5 14 14 5 5 12 12 11 11 23 23 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 9 9 14 14 9 9 9 9 11 11 11 11 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 7 17 18 5 6 4 11 1 6 1 6 12 14 12 14 1 5 2 12 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 13 23 13 23 3 4 3 4 2 6 2 6 -179.9316 58.1781 -58.041 -179.9997 0.0094 0.0026 -179.9976 -179.9961 -0.0056 0.06 -179.9495 0.0084 180.0 179.9543 -0.0542 179.9972 0.0074 179.9925 -0.0108 179.9831 -59.726 59.6891 -58.8082 61.4827 -179.1022 58.7754 179.0662 -61.5187 60.1493 179.9793 -60.1912 -62.0136 57.8165 177.6459 -177.6878 -57.8577 61.9717 -0.013 179.9836 179.9957 -0.0077 0.0968 -179.9035 -179.9117 0.0881 -179.9897 0.0137 0.0135 -179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5146 LenP2D= 16829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.95D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00391 0.00470 0.00771 0.00846 0.01022 0.01278 0.01577 0.01657 0.01714 0.01806 0.01983 0.02124 0.02271 0.03792 0.04484 0.04928 0.05059 0.05506 0.05567 0.05948 0.07877 0.10260 0.11949 0.13585 0.14391 0.15979 0.16000 0.16019 0.16088 0.16213 0.17089 0.19896 0.21989 0.23413 0.23549 0.24054 0.24969 0.25000 0.25000 0.25050 0.25534 0.27107 0.29600 0.29657 0.30861 0.32492 0.32534 0.32601 0.32660 0.32771 0.34015 0.34049 0.34225 0.34491 0.36948 0.38483 0.42606 0.43535 0.43744 0.48261 0.50150 0.51491 0.63745 0.83622 1.02638 RFO step: Lambda=-2.07617766D-07. 1 2 3 0.00080774 0.00000114 0.00000000 0.00000135 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.59791 3.44684 2.38613 2.65925 1.87733 2.35545 2.63857 2.64171 1.93512 2.48580 2.71864 2.90333 2.92284 2.09174 2.09203 2.08105 2.08122 2.08907 2.08737 2.08896 2.60319 2.81435 2.79918 2.06402 1.73185 1.92527 2.07338 2.13534 2.07446 2.10397 1.92863 1.91949 1.92028 1.91394 1.91233 1.86822 1.90277 1.86154 1.86105 1.97036 1.96917 1.89278 1.98993 2.12718 2.16608 1.94172 1.93100 1.94057 1.88294 1.88207 1.88320 2.09729 2.05338 2.13252 2.10168 2.09864 2.08286 2.11869 2.14053 2.02397 2.15176 1.92370 2.20772 3.12927 0.99674 -1.02310 3.12932 -0.01248 0.00032 -3.14089 3.14117 -0.00022 -0.00160 3.14020 -0.00068 3.14024 -3.14113 -0.00021 -3.14034 0.00104 3.13939 -0.00093 3.12765 -1.09010 1.06357 -1.04006 1.02537 -3.10415 1.01367 3.07910 -1.05042 1.04822 3.14098 -1.04987 -1.07054 1.02222 3.11456 -3.11627 -1.02351 1.06883 0.00071 -3.14152 -3.14017 0.00078 -0.00042 3.14158 3.14048 -0.00070 -3.14024 0.00007 0.00199 -3.14089 0.00007 -0.00007 -0.00006 0.00008 -0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00006 0.00006 0.00000 0.00004 0.00002 0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00003 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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00022 0.00017 0.00005 0.00007 0.00003 0.00005 0.00001 -0.00004 -0.00001 -0.00004 0.00008 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00008 -0.00006 -0.00002 -0.00004 0.00011 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00005 0.00004 0.00005 0.00000 0.00009 0.00013 0.00012 -0.00015 -0.00013 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00009 -0.00005 0.00004 -0.00008 0.00004 -0.00004 0.00006 -0.00001 -0.00018 0.00018 -0.00001 0.00006 0.00011 0.00003 0.00005 -0.00003 0.00013 -0.00014 0.00000 0.00009 -0.00003 0.00006 -0.00006 -0.00005 -0.00003 -0.00002 0.00008 -0.00001 0.00020 -0.00009 0.00004 0.00017 -0.00009 0.00006 0.00019 -0.00007 0.00002 0.00015 -0.00011 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00005 -0.00002 0.00012 -0.00016 0.00013 -0.00015 -0.00019 0.00011 -0.00022 0.00008 0.00060 -0.00068 -0.00021 0.00001 -0.00009 -0.00009 -0.00001 0.00004 0.00003 0.00017 -0.00017 -0.00014 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00007 0.00007 0.00007 -0.00020 0.00013 0.00037 0.00005 0.00018 0.00002 0.00019 0.00003 -0.00022 0.00016 0.00021 -0.00001 -0.00001 -0.00007 -0.00011 -0.00002 -0.00004 -0.00036 -0.00034 0.00037 0.00031 -0.00002 0.00016 0.00013 -0.00029 -0.00001 -0.00012 -0.00003 0.00006 0.00005 0.00006 0.00005 -0.00020 0.00014 -0.00014 0.00034 -0.00020 0.00017 -0.00018 0.00002 0.00052 -0.00032 -0.00020 0.00009 -0.00012 0.00024 -0.00011 -0.00033 -0.00025 0.00033 0.00051 0.00074 -0.00012 0.00010 -0.00051 -0.00078 0.00010 -0.00017 0.00077 0.00053 0.00333 -0.00186 -0.00015 -0.00039 0.00012 -0.00011 -0.00035 0.00016 -0.00014 -0.00038 0.00012 0.00001 0.00000 -0.00002 -0.00006 -0.00007 -0.00009 0.00007 0.00006 0.00003 -0.00090 -0.00052 -0.00062 -0.00024 -0.00024 0.00036 -0.00052 0.00009 -0.00322 0.00205 -0.00359 0.00167 0.00038 -0.00052 -0.00017 0.00008 -0.00006 -0.00004 0.00000 0.00000 0.00002 0.00013 -0.00009 -0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00006 0.00006 -0.00013 0.00021 0.00031 0.00003 0.00015 0.00012 0.00019 0.00003 -0.00022 0.00013 0.00021 -0.00005 -0.00006 -0.00003 -0.00006 -0.00001 0.00006 -0.00023 -0.00022 0.00022 0.00017 -0.00005 0.00012 0.00012 -0.00024 0.00000 -0.00010 -0.00002 0.00005 0.00003 0.00005 0.00002 -0.00011 0.00009 -0.00010 0.00026 -0.00016 0.00012 -0.00013 0.00000 0.00035 -0.00014 -0.00021 0.00016 0.00000 0.00026 -0.00006 -0.00036 -0.00012 0.00019 0.00052 0.00082 -0.00015 0.00016 -0.00057 -0.00083 0.00007 -0.00019 0.00086 0.00053 0.00353 -0.00195 -0.00011 -0.00022 0.00003 -0.00005 -0.00016 0.00009 -0.00012 -0.00024 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00005 0.00003 0.00003 0.00002 -0.00094 -0.00052 -0.00067 -0.00025 -0.00013 0.00020 -0.00039 -0.00006 -0.00340 0.00216 -0.00381 0.00175 3.59829 3.44632 2.38597 2.65933 1.87727 2.35541 2.63857 2.64171 1.93515 2.48593 2.71855 2.90328 2.92287 2.09174 2.09205 2.08101 2.08119 2.08913 2.08743 2.08902 2.60306 2.81456 2.79949 2.06405 1.73200 1.92540 2.07357 2.13536 2.07425 2.10410 1.92883 1.91944 1.92022 1.91390 1.91227 1.86821 1.90282 1.86131 1.86083 1.97058 1.96934 1.89273 1.99005 2.12730 2.16583 1.94171 1.93090 1.94055 1.88299 1.88210 1.88325 2.09731 2.05327 2.13261 2.10158 2.09890 2.08270 2.11881 2.14040 2.02397 2.15211 1.92356 2.20752 3.12943 0.99674 -1.02284 3.12926 -0.01283 0.00019 -3.14069 -3.14150 0.00061 -0.00175 3.14036 -0.00125 3.13941 -3.14106 -0.00040 -3.13948 0.00156 -3.14026 -0.00288 3.12754 -1.09032 1.06359 -1.04011 1.02521 -3.10406 1.01354 3.07887 -1.05041 1.04823 3.14099 -1.04987 -1.07058 1.02218 3.11451 -3.11623 -1.02348 1.06885 -0.00022 3.14114 -3.14084 0.00052 -0.00055 -3.14141 3.14010 -0.00076 3.13955 0.00223 -0.00182 -3.13914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000026 0.003750 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.236457e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 10 10 10 11 11 12 12 8 9 13 14 24 14 9 11 22 9 13 8 10 15 16 17 18 19 20 21 12 14 13 23 1.9039 1.824 1.2627 1.4072 0.9934 1.2465 1.3963 1.3979 1.024 1.3154 1.4386 1.5364 1.5467 1.1069 1.1071 1.1012 1.1013 1.1055 1.1046 1.1054 1.3775 1.4893 1.4813 1.0922 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 A33 A34 A35 A36 A37 A38 A39 8 14 9 9 11 9 8 8 8 10 10 15 1 1 1 7 7 17 1 1 5 7 7 7 19 19 20 5 5 12 11 11 13 2 2 6 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 24 11 22 22 13 10 15 16 15 16 16 7 17 18 17 18 18 5 6 6 19 20 21 20 21 21 12 14 14 13 23 23 6 12 12 4 11 11 99.2278 110.3101 118.7961 122.3459 118.858 120.5488 110.5023 109.9784 110.024 109.6604 109.5686 107.0412 109.0205 106.6581 106.6302 112.8934 112.825 108.4484 114.0147 121.8783 124.107 111.2521 110.638 111.1867 107.8847 107.8347 107.8995 120.166 117.6497 122.1843 120.4174 120.2434 119.3392 121.3919 122.6433 115.9647 123.287 110.2197 126.4933 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 9 8 8 24 24 11 11 22 22 9 9 22 22 13 13 9 9 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 5 5 14 14 5 5 12 12 11 11 23 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 8 8 8 9 9 14 14 9 9 9 9 11 11 11 11 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 7 17 18 5 6 4 11 1 6 1 6 12 14 12 14 1 5 2 12 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 13 23 13 23 3 4 3 4 2 6 2 179.2942 57.109 -58.6194 179.2966 -0.7148 0.0181 -179.9595 -180.0242 -0.0125 -0.0917 179.92 -0.0387 179.9226 -179.9735 -0.0123 -179.9281 0.0594 -180.1259 -0.0532 179.2013 -62.458 60.9379 -59.5913 58.7494 -177.8548 58.0788 176.4195 -60.1847 60.0584 179.9649 -60.153 -61.3375 58.569 178.4511 -178.5491 -58.6426 61.2396 0.0409 180.004 -179.9186 0.0445 -0.0239 -180.0006 179.9365 -0.0402 180.0776 0.0039 0.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22738 0.97732 1.00767 1.08035 0.82395 1.78953 1.79865 1.80930 0.21150 0.21056 0.20915 0.59602 0.70744 0.83931 0.27220 0.56928 0.88278 1.13245 0.85921 0.97626 0.82721 1.32981 1.08021 0.99807 0.42425 0.19840 0.33826 1.13227 0.85949 0.94484 0.88151 1.17688 1.04341 1.25398 0.41038 0.25671 0.50468 1.13247 0.85919 0.97736 0.83292 1.10179 1.27043 1.03477 0.19779 0.41035 0.35632 1.15911 0.83117 0.82342 0.74371 0.96160 1.01207 1.15046 0.05516 0.22146 0.43228 1.15969 0.83036 0.88124 0.72219 1.10546 0.94842 0.90009 0.23133 -0.11890 0.28536 1.17426 0.81430 0.72138 0.61294 0.84774 0.89256 0.92938 0.04249 0.14046 0.17441 1.17432 0.81416 0.72767 0.75578 0.81382 0.88357 0.96228 0.05141 0.11007 0.31050 1.17439 0.81424 0.77697 0.47218 0.86033 0.90729 0.80272 0.11303 0.10732 0.22464 1.17422 0.81436 0.72605 0.67782 0.88808 0.90609 0.92608 0.16629 0.18832 0.21731 1.17436 0.81402 0.76672 0.31061 0.82543 0.93096 0.83159 -0.10268 -0.04662 0.20403 1.17435 0.81403 0.75432 0.56675 0.94553 0.91580 0.76612 0.20392 0.04359 0.20143 1.17446 0.81408 0.79297 0.24995 0.88351 0.87762 0.76679 0.18418 0.06815 0.17007 1.17453 0.81389 0.80631 0.18056 0.92369 0.80807 0.75626 0.13331 0.11288 0.15626 0.51087 0.27047 0.51086 0.27046 0.50392 0.21108 0.50389 0.21106 0.51331 0.26769 0.51372 0.26003 0.51331 0.26767 0.47744 0.15689 0.50339 0.21361 0.46283 0.13373 -0.8865 6.1163 1.3771 6.3317 -78.4088 -95.2244 -89.3626 9.2028 3.1398 -1.9141 9.2565 -7.5591 -1.6973 9.2028 3.1398 -1.9141 -11.2460 12.2219 40.5774 58.0967 22.1169 15.2540 25.5925 -15.4797 34.9750 9.7504 -4602.5146 -1113.7800 -193.5825 162.8455 -129.1912 166.7879 -117.3699 -166.0579 -95.0264 -785.6630 -785.8914 -212.0464 4.7534 -25.3189 27.4726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111749 0.000000 5.001038 6.014289 0.000000 6.358890 5.287240 2.336497 0.000000 2.710984 4.093401 2.625668 3.648236 0.000000 2.755271 2.357226 4.911034 5.174237 2.395776 0.000000 2.809280 6.458697 7.809699 9.039059 5.422716 4.457034 0.000000 1.903932 4.952071 6.683850 7.678345 4.150728 2.925125 1.536374 0.000000 1.823987 3.540082 4.020739 4.839771 1.396272 1.315427 4.225560 2.840011 0.000000 4.223275 6.914349 9.174661 10.205264 6.678441 5.278670 1.546699 2.533239 5.371112 0.000000 4.033107 3.639549 2.376318 2.445330 1.397933 2.810549 6.624936 5.237716 2.405041 7.761516 0.000000 4.581931 2.409624 3.677338 2.968854 2.405665 2.475844 6.830423 5.329168 2.762928 7.747859 1.377548 0.000000 4.102641 1.262686 4.848982 4.446455 2.830808 1.438642 5.872065 4.335926 2.392442 6.588584 2.481525 1.481260 0.000000 5.165810 4.917840 1.407212 1.246452 2.470726 4.297560 7.892411 6.585126 3.754006 9.118323 1.489288 2.510204 3.869288 0.000000 2.975418 6.982187 7.853660 9.219489 5.603526 4.907729 1.106900 2.178935 4.523573 2.183923 6.858348 7.176982 6.321997 8.046791 0.000000 2.961919 7.009951 7.836024 9.214932 5.596689 4.924203 1.107056 2.179635 4.525395 2.182856 6.857459 7.186959 6.340987 8.039304 1.780178 0.000000 2.457595 4.513787 6.837155 7.626671 4.270451 2.729743 2.211235 1.101243 2.932948 2.837492 5.206052 5.130186 4.029795 6.601321 2.550665 3.116251 0.000000 2.457256 4.551308 6.833022 7.632651 4.275345 2.761373 2.210461 1.101332 2.946962 2.824388 5.215817 5.149826 4.059927 6.605122 3.115621 2.559388 1.786974 0.000000 4.568312 6.671683 9.385296 10.265429 6.842767 5.245404 2.203164 2.798240 5.501257 1.105488 7.832358 7.698755 6.466436 9.227607 2.549387 3.110055 2.654138 3.183541 0.000000 5.003485 8.017728 10.002663 11.164395 7.582343 6.333858 2.194706 3.497981 6.325860 1.104589 8.729668 8.791005 7.668446 10.044517 2.521940 2.521076 3.848734 3.839023 1.786681 0.000000 4.557814 6.700916 9.368640 10.259911 6.835615 5.260234 2.202293 2.797980 5.501498 1.105428 7.830266 7.707231 6.484622 9.219528 3.110125 2.546436 3.203071 2.639110 1.786792 1.786801 0.000000 2.803329 5.117410 2.199177 3.864019 1.024023 3.318303 5.612586 4.538217 2.127953 6.997195 2.093956 3.322380 3.854831 2.617592 5.677344 5.660242 4.785046 4.781502 7.250157 7.806524 7.234897 0.000000 5.673896 2.699822 4.097658 2.706841 3.398471 3.470657 7.886556 6.371844 3.855095 8.744766 2.146224 1.092235 2.229925 2.739328 8.243464 8.255223 6.121405 6.141715 8.650885 9.804394 8.661387 4.228815 0.000000 5.948828 6.849246 0.993440 2.438624 3.618789 5.882622 8.757311 7.663501 5.014122 10.142867 3.250126 4.461026 5.729930 1.984350 8.770435 8.750379 7.821016 7.815045 10.362949 10.951839 10.343997 3.148406 4.708215 0.000000 1.1580887 0.2808466 0.2270140 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= 159 159 159 159 160 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5136 LenP2D= 16749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.79382605998 -1041.71362354128 1.080202518703 -1042.65277052153 -0.939146980249 -1043.15452238498 -0.501751863451 -1043.14690096530 0.007621419680 -1043.17817618301 -0.031275217707 -1043.20721900987 -0.029042826859 -1043.20807062820 -0.000851618329 -1043.20816935192 -0.000098723722 -1043.20820484239 -0.000035490471 -1043.20820730478 -0.000002462388 -1043.20815361774 0.000053687037 -1043.20815370778 -0.000000090037 -1043.20815367586 0.000000031917 -1043.20815387915 -0.000000203289 -1043.20815389085 -0.000000011696 -1043.20815389142 -0.000000000577 -1043.20815389151 -0.000000000088 -1043.20815389152 -0.000000000013 -1043.20815389154 -0.000000000013 -1043.20815389 20 1.039916378691e+03 -4.367071801875e+03 1.327521342092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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. -3.48775284e-01 2.40632197e+00 5.41785766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001186232 0.028636889 0.006851720 -0.001524965 -0.079270685 -0.018789301 -0.011019829 0.028892129 0.006019911 0.062989573 -0.037757864 -0.004257352 0.003535868 -0.012983373 -0.002765820 -0.002239453 -0.006412773 -0.001662004 -0.008276344 0.006685297 0.001026682 -0.007327452 -0.020449534 -0.005407713 0.016960554 0.001906496 0.001670539 -0.005960053 -0.001376216 -0.000855592 0.002888097 0.022560926 0.005499329 -0.003671180 -0.024397714 -0.006033224 0.003174657 0.075504272 0.018025130 -0.052531395 0.018062142 0.000375375 0.001732491 -0.001492940 -0.001201683 0.001623945 -0.001880094 0.000653691 0.001061194 0.005054183 -0.000453777 0.000714211 0.004284206 0.002834588 0.000393666 -0.004089103 0.004208271 -0.004556925 0.003057191 0.000381134 0.001166628 -0.001764170 -0.005457481 0.000894940 -0.001240020 -0.000208345 0.002246505 0.003865282 0.001092448 -0.003460967 -0.005394527 -0.001546524 0.079270685 0.018872542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.22226966333 -1043.22232233702 -0.000052673686 -1043.22231373220 0.000008604814 -1043.22232325970 -0.000009527497 -1043.22232351384 -0.000000254139 -1043.22232359446 -0.000000080623 -1043.22232360783 -0.000000013374 -1043.22232360793 -0.000000000092 -1043.22232360798 -0.000000000050 -1043.22232360797 0.000000000002 -1043.22232361 10 1.039257865587e+03 -4.345559946323e+03 1.317144703407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114016 -18.850499 -18.804261 -18.740281 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74106 1.22733 0.97808 1.00743 1.08244 0.84771 1.78888 1.79708 1.80933 0.21198 0.21117 0.20948 0.58179 0.68144 0.83504 0.31440 0.57602 0.90286 1.13255 0.85913 0.97925 0.85645 1.32936 1.04125 0.99204 0.44389 0.22195 0.35473 1.13233 0.85944 0.94841 0.89223 1.16134 1.03627 1.25637 0.39966 0.27010 0.50777 1.13256 0.85911 0.98155 0.85520 1.09293 1.24491 1.02875 0.22626 0.40958 0.36703 1.15910 0.83116 0.82528 0.73623 0.96894 1.01833 1.14534 0.03679 0.22352 0.42684 1.15971 0.83035 0.88208 0.73210 1.10758 0.94001 0.89592 0.24026 -0.13344 0.28541 1.17428 0.81430 0.72212 0.61998 0.83697 0.89258 0.93059 0.04274 0.14364 0.17225 1.17441 0.81413 0.72989 0.76303 0.80217 0.85590 0.96111 0.05835 0.12106 0.29523 1.17444 0.81427 0.77173 0.49682 0.84658 0.90046 0.79367 0.11708 0.10614 0.22298 1.17425 0.81438 0.72525 0.68669 0.88426 0.89652 0.92109 0.17181 0.17993 0.21579 1.17437 0.81404 0.76795 0.31258 0.82909 0.92658 0.82987 -0.10247 -0.04865 0.20809 1.17438 0.81403 0.75775 0.56425 0.94829 0.90848 0.75420 0.18609 0.05350 0.19705 1.17452 0.81412 0.79148 0.27121 0.87370 0.86372 0.75928 0.18329 0.05292 0.18258 1.17461 0.81392 0.80478 0.22038 0.91326 0.79313 0.74419 0.12583 0.10595 0.16692 0.51219 0.27126 0.51218 0.27223 0.50706 0.20522 0.50739 0.20717 0.50980 0.27253 0.51019 0.26592 0.50986 0.27286 0.47810 0.15271 0.50312 0.20987 0.46642 0.12837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N C C C C C C C C H H H H H H H H H H 0.196494 -0.210601 -0.463907 -0.197884 -0.371536 0.060031 -0.349458 -0.575268 -0.244158 -0.669988 0.288539 -0.358021 0.033188 0.137030 0.216553 0.215584 0.287719 0.285434 0.217676 0.223885 0.217274 0.369195 0.287008 0.405213 0.00000 -3.00341252e-01 2.50016300e+00 5.40726242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7634 6.3548 1.3744 6.5464 -77.5051 -96.7501 -89.7365 9.5590 3.2573 -2.1590 10.4922 -8.7529 -1.7393 9.5590 3.2573 -2.1590 -14.6839 6.2556 38.0755 58.8867 23.9854 14.7680 25.0384 -17.7014 33.8927 10.0310 -4621.8882 -1165.7407 -192.2377 185.4543 -122.3848 167.9409 -120.1668 -165.4402 -96.3007 -802.0355 -797.2583 -219.7661 3.7917 -27.6237 28.5497 0 -1043.2223236 5.686E-9 4.824E-5 7.8006869,-6.5075705,-1.2931164,7.1068496,2.4217386,-1.6051687 C01 [X(C8H10N2O3S1)] -0.3003413 2.500163 0.5407262 @ 0.000119011 -0.000031183 0.000012719 0.000026403 0.000070239 -0.000045028 -0.000011213 0.000069679 0.000010445 0.000032463 -0.000066723 -0.000020210 0.000005885 -0.000095904 -0.000016770 0.000052373 -0.000058228 -0.000044562 -0.000034069 -0.000021395 -0.000005257 -0.000054896 -0.000014174 -0.000004622 -0.000100777 0.000174832 -0.000002664 -0.000019855 0.000006302 -0.000001404 -0.000066709 -0.000033191 -0.000017340 0.000098973 0.000051994 -0.000037794 -0.000114775 -0.000109006 0.000131644 0.000040984 0.000035215 0.000039367 0.000007835 -0.000003060 0.000002614 0.000008723 0.000001586 -0.000004399 0.000013172 0.000014469 -0.000009936 0.000009925 0.000008629 0.000013862 0.000003831 -0.000011578 0.000010060 -0.000014005 0.000019517 0.000003595 0.000007638 -0.000002527 -0.000015247 0.000016995 0.000009731 0.000007571 -0.000009343 -0.000014357 -0.000006074 -0.000018569 -0.000000867 -0.000000571 204.16219999999993 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000237921 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7278.inp" -scrdir="/scratch/" chk=000237921-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 000237921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000168 0.000057 0.051144 0.016894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.553123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.9350581810 168 388 168 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111749 0.000000 5.001038 6.014289 0.000000 6.358890 5.287240 2.336497 0.000000 2.710984 4.093401 2.625669 3.648237 0.000000 2.755271 2.357226 4.911035 5.174237 2.395776 0.000000 2.809280 6.458697 7.809699 9.039059 5.422716 4.457034 0.000000 1.903932 4.952071 6.683849 7.678345 4.150727 2.925125 1.536375 0.000000 1.823986 3.540082 4.020739 4.839771 1.396272 1.315427 4.225560 2.840011 0.000000 4.223275 6.914349 9.174661 10.205265 6.678440 5.278670 1.546698 2.533240 5.371112 0.000000 4.033107 3.639549 2.376318 2.445330 1.397932 2.810549 6.624936 5.237715 2.405041 7.761517 0.000000 4.581930 2.409624 3.677337 2.968853 2.405665 2.475844 6.830423 5.329167 2.762927 7.747859 1.377548 0.000000 4.102640 1.262687 4.848982 4.446455 2.830807 1.438642 5.872065 4.335926 2.392441 6.588585 2.481525 1.481260 0.000000 5.165810 4.917840 1.407212 1.246451 2.470727 4.297561 7.892412 6.585126 3.754007 9.118324 1.489288 2.510204 3.869289 0.000000 2.975419 6.982187 7.853660 9.219489 5.603526 4.907729 1.106900 2.178935 4.523573 2.183922 6.858348 7.176982 6.321997 8.046791 0.000000 2.961919 7.009952 7.836024 9.214932 5.596689 4.924203 1.107057 2.179636 4.525395 2.182856 6.857459 7.186959 6.340987 8.039305 1.780178 0.000000 2.457595 4.513787 6.837155 7.626670 4.270450 2.729743 2.211235 1.101244 2.932948 2.837493 5.206051 5.130186 4.029795 6.601321 2.550665 3.116252 0.000000 2.457255 4.551308 6.833021 7.632650 4.275344 2.761372 2.210461 1.101332 2.946961 2.824388 5.215816 5.149825 4.059927 6.605121 3.115620 2.559388 1.786974 0.000000 4.568312 6.671683 9.385296 10.265428 6.842766 5.245403 2.203163 2.798240 5.501257 1.105488 7.832357 7.698754 6.466435 9.227608 2.549387 3.110055 2.654138 3.183541 0.000000 5.003486 8.017728 10.002663 11.164395 7.582343 6.333858 2.194705 3.497981 6.325860 1.104589 8.729668 8.791005 7.668446 10.044518 2.521939 2.521076 3.848734 3.839023 1.786682 0.000000 4.557814 6.700915 9.368640 10.259911 6.835614 5.260234 2.202292 2.797980 5.501498 1.105428 7.830265 7.707230 6.484622 9.219528 3.110125 2.546437 3.203071 2.639111 1.786792 1.786801 0.000000 2.803329 5.117410 2.199177 3.864019 1.024024 3.318304 5.612586 4.538216 2.127954 6.997195 2.093956 3.322380 3.854830 2.617593 5.677344 5.660242 4.785045 4.781501 7.250157 7.806524 7.234896 0.000000 5.673896 2.699822 4.097658 2.706841 3.398471 3.470657 7.886556 6.371844 3.855095 8.744766 2.146225 1.092235 2.229925 2.739328 8.243464 8.255223 6.121405 6.141715 8.650885 9.804394 8.661387 4.228816 0.000000 5.948827 6.849247 0.993440 2.438625 3.618790 5.882623 8.757311 7.663501 5.014122 10.142868 3.250126 4.461026 5.729930 1.984351 8.770435 8.750379 7.821016 7.815044 10.362949 10.951840 10.343997 3.148406 4.708216 0.000000 C8H10N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:10,7,8,12,11,13,14,9,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.1,13.1/rA:24SO1OO1NN2CCC3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s7;s5;s11;s2s6s12;s3s4s11;s7;s7;s8;s8;s10;s10;s10;s5;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1580888 0.2808466 0.2270139 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= 5886 NPrTT= 29726 LenC2= 5136 LenP2D= 16749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.79465283072 -1041.56738024971 1.227272581008 -1042.62603742574 -1.058657176031 -1043.16323122643 -0.537193800692 -1043.13851179852 0.024719427908 -1043.17436970705 -0.035857908529 -1043.22074597869 -0.046376271643 -1043.22184373179 -0.001097753097 -1043.22205577291 -0.000212041120 -1043.22213060687 -0.000074833960 -1043.22213496872 -0.000004361847 -1043.22232760978 -0.000192641067 -1043.22232756232 0.000000047466 -1043.22232768799 -0.000000125670 -1043.22232777122 -0.000000083227 -1043.22232783323 -0.000000062012 -1043.22232783540 -0.000000002168 -1043.22232783559 -0.000000000191 -1043.22232783563 -0.000000000040 -1043.22232783563 -0.000000000007 -1043.22232784 20 1.039257856048e+03 -4.345559882132e+03 1.317144640068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190934. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 5.44D+02 1.53D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 2.45D+02 2.80D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 2.50D+00 1.91D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 2.25D-03 6.39D-03. 53 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 5.88D-07 9.35D-05. 15 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 5.60D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 6.18D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.827 2.534 153.011 0.037 0.067 63.505 284.803 5.811 404.456 0.214 0.180 99.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.700S Tue Jan 9 13:30:04 2018 -88.11401 -18.85050 -18.80426 -18.74028 -14.08851 -14.01121 -10.07976 -10.03024 -10.00963 -10.00716 -9.94476 -9.93826 -9.91404 -9.89587 -7.71555 -5.73886 -5.73328 -5.72527 -1.05465 -0.97704 -0.96018 -0.93568 -0.84705 -0.77278 -0.74447 -0.69613 -0.67317 -0.62566 -0.59440 -0.57651 -0.54865 -0.53702 -0.52167 -0.45935 -0.44863 -0.44599 -0.43229 -0.42527 -0.41103 -0.40958 -0.39042 -0.37940 -0.36195 -0.35677 -0.34863 -0.33489 -0.31875 -0.31605 -0.30968 -0.30452 -0.30096 -0.27411 -0.23825 -0.22963 -0.22492 -0.20420 -0.13074 -0.07069 -0.02934 -0.02512 0.00231 0.00736 0.06303 0.06371 0.09027 0.10372 0.10618 0.11502 0.12223 0.13188 0.14854 0.15892 0.16675 0.17165 0.17628 0.18137 0.19488 0.20460 0.20964 0.21036 0.22708 0.25078 0.25389 0.25985 0.26584 0.26631 0.27958 0.29178 0.30389 0.31107 0.31681 0.32803 0.33780 0.33905 0.34626 0.36220 0.37956 0.38066 0.40576 0.40896 0.41584 0.43637 0.44080 0.44951 0.47753 0.50716 0.51169 0.53599 0.54303 0.56190 0.58856 0.59091 0.62264 0.62462 0.63860 0.65780 0.70236 0.71545 0.74011 0.75630 0.76201 0.77310 0.78194 0.78277 0.81745 0.83400 0.85780 0.87194 0.87923 0.91985 0.94872 0.96231 0.97540 0.99096 1.01662 1.04225 1.07331 1.08645 1.09055 1.11352 1.12020 1.18368 1.20532 1.28303 1.34120 1.36253 1.41781 1.57377 1.67026 1.70019 5.10481 5.12314 5.24142 7.42726 22.27960 22.40949 22.44800 22.49840 22.52096 22.59522 22.63857 22.66391 31.44245 31.51818 41.42427 41.49613 41.55883 191.68536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N C C C C C C C C H H H H H H H H H H 0.196397 -0.210587 -0.463918 -0.197899 -0.371487 0.060111 -0.349429 -0.575297 -0.244017 -0.669997 0.288524 -0.358144 0.033106 0.137080 0.216549 0.215580 0.287702 0.285435 0.217680 0.223882 0.217281 0.369175 0.287062 0.405210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N N C C C C C C C C 0.196397 -0.210587 -0.058707 -0.197899 -0.002312 0.060111 0.082700 -0.002160 -0.244017 -0.011154 0.288524 -0.071082 0.033106 0.137080 0.00000 -2.51111150e-01 -2.56328165e+00 1.15745707e-02 1.88826774e+02 2.53435810e+00 1.53010840e+02 3.70885601e-02 6.71114960e-02 6.35052846e+01 -8.6649 -2.9942 -0.0016 -0.0010 0.0018 2.5520 13.7711 35.0397 59.2937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0107 34.9893 59.2786 65.4430 104.1973 125.8477 132.0290 140.6270 178.8405 220.8601 226.0386 247.4974 331.7761 371.2844 395.2875 440.7296 462.6271 538.0386 574.2659 596.2645 604.8916 624.0986 684.0150 688.9650 727.6500 737.8829 742.8663 825.8612 846.3359 856.6114 903.9874 915.7908 969.6489 1031.9883 1045.0660 1063.5282 1091.0490 1108.2573 1140.0742 1199.2768 1213.5592 1255.1365 1270.7859 1284.0240 1336.1343 1357.7366 1395.3695 1430.9943 1441.4716 1476.1753 1479.1227 1486.5403 1524.7872 1587.4989 1626.1868 1673.5960 2983.1556 2991.1825 3040.3474 3046.9076 3082.2564 3084.2620 3126.6264 3197.9255 3522.1784 3549.5558 2.2236 2.8498 9.9434 4.9135 2.8910 8.1575 5.0175 6.8096 8.2505 4.3732 1.1079 6.4530 5.1215 6.0741 12.0930 11.7507 3.8810 8.9675 6.2239 1.7412 4.8920 3.1104 1.2062 5.5327 3.6908 8.3272 1.1069 9.3966 7.1843 1.1820 1.8856 1.5216 7.4519 3.0659 2.9594 1.1804 2.9715 2.1280 2.3694 2.5474 1.3988 1.2215 1.9991 1.1007 1.4386 2.0652 1.2006 5.4817 1.1114 1.0508 1.0407 1.0840 3.7223 11.7688 7.1509 9.7796 1.0354 1.0600 1.1022 1.0576 1.1014 1.0995 1.1088 1.0936 1.0787 1.0649 0.0002 0.0021 0.0206 0.0124 0.0185 0.0761 0.0515 0.0793 0.1555 0.1257 0.0334 0.2329 0.3321 0.4933 1.1133 1.3448 0.4894 1.5295 1.2093 0.3647 1.0546 0.7138 0.3325 1.5473 1.1514 2.6713 0.3599 3.7760 3.0319 0.5110 0.9079 0.7519 4.1280 1.9238 1.9043 0.7866 2.0841 1.5399 1.8145 2.1587 1.2137 1.1338 1.9020 1.0692 1.5132 2.2430 1.3773 6.6136 1.3606 1.3491 1.3415 1.4114 5.0990 17.4746 11.1416 16.1389 5.4288 5.5878 6.0030 5.7848 6.1648 6.1625 6.3862 6.5891 7.8842 7.9054 0.0337 1.8405 0.8405 2.3447 0.4640 3.1670 0.8300 0.9316 1.0378 3.1659 0.0187 2.6662 2.0399 2.1311 2.1015 24.6525 33.8288 3.8260 11.4922 82.9913 44.2043 41.2376 124.9835 13.8163 0.7210 16.6123 17.3607 21.7176 0.3512 0.4332 21.7475 29.9004 142.5393 87.6780 4.1125 2.0332 133.7253 11.1482 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