Gaussian 09 GINC-KIMIK2021 CBGUSER 000078063 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1694999999999 0 1 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26377.inp" -scrdir="/scratch/" chk=000078063.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 8 14 4 4 11 14 21 22 14 23 8 9 10 15 16 12 17 13 18 12 13 19 20 1.8189 1.7606 1.2549 1.2548 1.4199 1.3666 1.0142 1.0142 1.2947 1.0259 1.4913 1.3948 1.3949 1.0965 1.0966 1.3948 1.087 1.3949 1.0869 1.3949 1.3951 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 14 14 21 14 8 8 9 1 1 1 7 7 15 7 7 12 7 7 13 4 4 12 9 9 11 10 10 11 1 1 5 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 3 11 11 21 22 22 23 9 10 10 7 15 16 15 16 16 12 17 17 13 18 18 12 13 13 11 19 19 11 20 20 5 6 6 101.5114 122.026 118.9839 118.9901 121.435 121.2462 117.3188 108.8069 120.0088 119.9888 120.0024 112.533 109.1662 109.1686 109.6289 109.6184 106.5447 119.9962 120.7306 119.2732 120.0056 120.7277 119.2667 120.0062 120.0005 119.9933 120.0105 117.9686 122.0209 119.9921 117.9822 122.0258 114.186 120.7058 125.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 2 2 3 3 21 21 22 22 23 23 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 4 4 13 13 4 4 12 12 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 14 14 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 7 15 16 5 6 12 13 12 13 1 6 1 6 1 5 1 15 16 1 15 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 20 179.9998 58.0458 -58.0578 -179.8734 0.0025 -0.0095 -179.9572 179.9704 0.0227 179.9735 0.1039 -0.1069 -179.9765 -179.932 -0.0704 89.9972 -148.3113 -31.69 -90.0345 31.657 148.2783 179.973 -0.0839 0.0047 179.9479 -179.9675 0.0831 0.0008 -179.9486 -0.0063 179.9964 -179.9503 0.0524 -0.0047 -179.9975 179.9454 -0.0474 -179.9454 0.0519 0.0024 179.9996 179.9508 -0.0567 0.0031 179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4928 LenP2D= 16369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.35D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00881 0.00891 0.01429 0.01638 0.01944 0.02134 0.02134 0.02152 0.02155 0.02155 0.02156 0.02157 0.02157 0.02161 0.02169 0.03085 0.05651 0.06315 0.09783 0.10880 0.13771 0.13786 0.15397 0.16000 0.16000 0.16003 0.16012 0.16564 0.18237 0.21558 0.22000 0.22656 0.24054 0.24977 0.25000 0.25000 0.25000 0.25003 0.25079 0.26256 0.27705 0.33709 0.34069 0.34150 0.35139 0.35162 0.35168 0.35283 0.40286 0.42276 0.42585 0.43673 0.45299 0.45309 0.46465 0.46482 0.46521 0.48620 0.51886 0.70433 0.73610 0.81472 RFO step: Lambda=-9.71183531D-07. 1 2 0.00084257 0.00000042 0.00000030 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.60766 3.50795 2.44181 2.44181 2.80334 2.63050 1.92404 1.92480 2.46346 1.96022 2.84958 2.68491 2.68491 2.07826 2.07826 2.65975 2.06983 2.65975 2.06983 2.66862 2.66862 2.06524 2.06524 1.71546 2.16266 2.06026 2.06026 2.09508 2.12206 2.06604 2.01597 2.10347 2.10346 2.07626 1.90108 1.85217 1.85216 1.97860 1.97861 1.89281 2.11168 2.08234 2.08916 2.11168 2.08235 2.08916 2.07632 2.07633 2.13053 2.06810 2.13079 2.08430 2.06810 2.13079 2.08430 1.93814 2.08116 2.26389 3.14155 1.00564 -1.00572 -3.14152 0.00033 -0.00096 -3.14083 3.14089 0.00101 -3.14117 0.00013 0.00013 3.14143 3.14143 0.00015 1.57053 -2.65498 -0.48715 -1.57071 0.48697 2.65480 3.13613 -0.00582 -0.00581 3.13543 -3.13613 0.00581 0.00581 -3.13543 0.00258 -3.13816 -3.13866 0.00379 -0.00257 3.13817 3.13867 -0.00378 -3.13905 0.00171 0.00077 3.14153 3.13905 -0.00172 -0.00077 -3.14154 0.00013 0.00006 -0.00021 -0.00021 -0.00014 0.00008 0.00003 0.00009 0.00008 -0.00002 0.00007 0.00016 0.00016 0.00006 0.00006 0.00011 0.00003 0.00011 0.00003 0.00010 0.00010 0.00007 0.00007 -0.00014 0.00023 -0.00011 -0.00011 0.00006 0.00004 -0.00009 0.00008 0.00005 0.00005 -0.00010 0.00007 -0.00006 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00006 0.00007 0.00006 -0.00013 0.00009 -0.00015 0.00006 0.00009 -0.00015 0.00006 -0.00009 0.00000 0.00010 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00018 -0.00032 -0.00025 -0.00025 -0.00029 -0.00010 -0.00004 0.00002 0.00000 -0.00010 -0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00009 0.00005 0.00005 0.00017 -0.00001 -0.00016 -0.00007 0.00000 0.00000 0.00000 0.00027 0.00005 0.00005 -0.00011 -0.00011 -0.00013 -0.00005 0.00007 -0.00003 -0.00004 0.00007 -0.00003 0.00012 0.00012 -0.00025 0.00017 -0.00035 0.00018 0.00017 -0.00035 0.00018 0.00007 0.00002 -0.00009 -0.00001 -0.00006 0.00004 -0.00001 0.00003 0.00024 0.00024 -0.00024 -0.00024 0.00003 -0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00021 -0.00015 -0.00002 0.00016 -0.00020 0.00000 0.00007 0.00006 0.00012 0.00000 -0.00007 -0.00006 -0.00012 0.00000 -0.00003 -0.00006 -0.00009 0.00000 0.00003 0.00006 0.00009 -0.00007 -0.00004 -0.00007 -0.00004 0.00007 0.00004 0.00007 0.00004 0.00094 0.00061 -0.00018 -0.00018 -0.00021 0.00012 0.00009 0.00016 -0.00007 -0.00006 0.00005 0.00035 0.00035 0.00013 0.00013 0.00015 0.00010 0.00014 0.00010 0.00017 0.00017 0.00020 0.00020 -0.00063 0.00093 -0.00047 -0.00047 0.00030 0.00014 -0.00044 0.00044 0.00016 0.00016 -0.00032 0.00010 -0.00063 -0.00063 0.00050 0.00051 0.00001 0.00010 0.00019 -0.00029 0.00010 0.00019 -0.00029 0.00018 0.00018 -0.00036 0.00024 -0.00059 0.00035 0.00024 -0.00059 0.00035 -0.00046 -0.00004 0.00049 -0.00007 -0.00035 0.00022 0.00033 -0.00025 -0.00008 -0.00012 0.00011 0.00007 -0.00043 0.00023 -0.00021 0.00045 0.00046 -0.00025 0.00011 -0.00031 0.00052 -0.00003 -0.00045 0.00039 -0.00020 -0.00005 -0.00007 0.00009 0.00021 0.00005 0.00008 -0.00008 0.00010 0.00005 -0.00006 -0.00011 -0.00011 -0.00005 0.00005 0.00011 -0.00019 -0.00013 -0.00014 -0.00009 0.00019 0.00013 0.00014 0.00009 0.00075 0.00029 -0.00043 -0.00043 -0.00050 0.00002 0.00005 0.00018 -0.00007 -0.00016 0.00005 0.00028 0.00028 0.00013 0.00013 0.00017 0.00006 0.00017 0.00006 0.00014 0.00015 0.00018 0.00018 -0.00058 0.00084 -0.00042 -0.00042 0.00047 0.00013 -0.00060 0.00036 0.00016 0.00016 -0.00032 0.00037 -0.00058 -0.00058 0.00039 0.00040 -0.00012 0.00005 0.00026 -0.00031 0.00006 0.00026 -0.00031 0.00030 0.00030 -0.00061 0.00041 -0.00094 0.00053 0.00041 -0.00094 0.00053 -0.00039 -0.00002 0.00040 -0.00008 -0.00041 0.00026 0.00032 -0.00022 0.00016 0.00012 -0.00013 -0.00018 -0.00040 0.00020 -0.00018 0.00042 0.00042 -0.00023 0.00013 -0.00011 0.00037 -0.00005 -0.00029 0.00018 -0.00020 0.00002 -0.00002 0.00021 0.00020 -0.00002 0.00002 -0.00020 0.00011 0.00002 -0.00012 -0.00020 -0.00011 -0.00002 0.00011 0.00020 -0.00025 -0.00017 -0.00020 -0.00012 0.00026 0.00017 0.00021 0.00012 3.60842 3.50823 2.44138 2.44138 2.80284 2.63051 1.92409 1.92499 2.46339 1.96006 2.84962 2.68519 2.68519 2.07838 2.07839 2.65992 2.06989 2.65992 2.06989 2.66877 2.66876 2.06542 2.06542 1.71487 2.16350 2.05984 2.05984 2.09556 2.12219 2.06544 2.01634 2.10363 2.10362 2.07594 1.90145 1.85159 1.85158 1.97899 1.97900 1.89268 2.11174 2.08260 2.08884 2.11174 2.08260 2.08884 2.07662 2.07663 2.12993 2.06851 2.12985 2.08483 2.06850 2.12985 2.08483 1.93775 2.08114 2.26429 3.14147 1.00524 -1.00546 -3.14120 0.00011 -0.00079 -3.14072 3.14076 0.00084 -3.14158 0.00034 -0.00006 -3.14133 -3.14133 -0.00008 1.57066 -2.65508 -0.48678 -1.57076 0.48668 2.65498 3.13592 -0.00580 -0.00583 3.13563 -3.13593 0.00580 0.00583 -3.13563 0.00269 -3.13814 -3.13877 0.00358 -0.00269 3.13814 3.13877 -0.00358 -3.13931 0.00154 0.00056 3.14141 3.13930 -0.00155 -0.00056 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000072 0.002628 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.762589e-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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 8 14 4 4 11 14 21 22 14 23 8 9 10 15 16 12 17 13 18 12 13 19 20 1.9091 1.8563 1.2922 1.2922 1.4835 1.392 1.0182 1.0186 1.3036 1.0373 1.5079 1.4208 1.4208 1.0998 1.0998 1.4075 1.0953 1.4075 1.0953 1.4122 1.4122 1.0929 1.0929 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A33 A34 A35 8 2 2 3 14 14 21 14 8 8 9 1 1 1 7 7 15 7 7 12 7 7 13 4 4 12 9 9 11 10 10 11 1 1 5 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 3 11 11 21 22 22 23 9 10 10 7 15 16 15 16 16 12 17 17 13 18 18 12 13 13 11 19 19 11 20 20 5 6 6 98.2885 123.9113 118.0442 118.0444 120.0394 121.585 118.3755 115.5068 120.5198 120.5191 118.9611 108.9237 106.1213 106.121 113.3655 113.3657 108.45 120.9905 119.3096 119.6999 120.9905 119.3096 119.6999 118.9645 118.9648 122.0706 118.4932 122.0853 119.4215 118.4931 122.0852 119.4216 111.0472 119.2415 129.7114 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 14 14 14 8 8 2 2 3 3 21 21 22 22 23 23 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 4 4 13 13 4 4 12 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 8 8 14 14 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 7 15 16 5 6 12 13 12 13 1 6 1 6 1 5 1 15 16 1 15 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 179.9976 57.6192 -57.6237 -179.9957 0.0189 -0.055 -179.9566 179.9597 0.0581 -179.9759 0.0076 0.0072 -180.0093 -180.0093 0.0084 89.9847 -152.1189 -27.9114 -89.9952 27.9012 152.1087 179.6867 -0.3334 -0.3331 179.6467 -179.687 0.3331 0.3328 -179.647 0.148 -179.8033 -179.8317 0.217 -0.1475 179.8038 179.8323 -0.2164 -179.8545 0.0981 0.0439 179.9965 179.8542 -0.0984 -0.0442 -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 0 202.1694999999999 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.288719 0.000000 7.288829 2.195300 0.000000 6.615665 1.254897 1.254793 0.000000 2.634151 9.897093 9.896543 9.248042 0.000000 2.665330 9.236734 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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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74101 1.22740 0.97687 1.00855 1.08074 0.81494 1.78984 1.81121 1.79677 0.21153 0.20886 0.21098 0.59948 0.86435 0.68252 0.28787 0.92283 0.52038 1.13267 0.85889 0.98522 0.92120 1.26188 1.01139 1.04782 0.38420 0.23667 0.36337 1.13267 0.85889 0.98521 0.92117 1.26195 1.01131 1.04789 0.38418 0.23657 0.36338 1.15952 0.83050 0.89837 0.58091 1.02876 0.96113 0.98216 0.17613 0.04594 0.30267 1.15904 0.83140 0.81917 0.69989 0.96416 1.22697 0.97525 0.18090 0.55097 0.20373 1.15975 0.83047 0.88115 0.76761 0.99667 0.94846 1.00026 0.10940 0.37036 0.23370 1.17438 0.81389 0.75995 0.37255 0.90870 0.93581 0.75335 -0.18517 -0.22579 0.19365 1.17419 0.81410 0.71539 0.87156 0.87024 0.98970 0.85105 0.06971 0.35657 0.12375 1.17436 0.81400 0.75392 0.54560 0.92423 0.94461 0.76437 0.05890 0.14688 0.23022 1.17436 0.81400 0.75393 0.54562 0.92422 0.94457 0.76436 0.05897 0.14676 0.23032 1.17428 0.81397 0.76984 0.30804 0.80155 0.96911 0.85595 -0.05480 -0.21692 0.21003 1.17435 0.81400 0.75641 0.54273 0.93532 0.95012 0.74439 0.10519 0.12889 0.20817 1.17435 0.81400 0.75641 0.54284 0.93527 0.95009 0.74435 0.10520 0.12896 0.20818 1.17440 0.81440 0.78540 0.33200 0.87314 0.80176 0.90172 0.12773 0.23001 0.08026 0.50784 0.19181 0.50780 0.19187 0.51734 0.22406 0.51736 0.22407 0.51073 0.20027 0.51073 0.20026 0.49222 0.17975 0.49273 0.18336 0.51391 0.27294 -7.6553 -0.0044 -0.8658 7.7041 -87.4786 -86.1365 -88.5710 0.0329 13.7148 -0.0020 -0.0832 1.2588 -1.1756 0.0329 13.7148 -0.0020 -300.2982 0.0190 -1.6136 33.2778 -0.1772 -40.7213 21.9066 -0.0307 11.1885 -0.0080 -4662.6395 -383.7982 -291.1925 1.1584 335.7205 -0.0477 -0.0432 15.7756 0.0478 -1120.1163 -903.1146 -130.5707 0.1290 -23.2256 0.1131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1694999999999 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.354059 0.000000 7.354099 2.280863 0.000000 6.677856 1.292151 1.292151 0.000000 2.690654 10.016931 10.016929 9.366877 0.000000 2.740356 9.344410 9.344482 8.667220 2.440460 0.000000 2.790290 5.034648 5.034656 4.296279 5.379396 4.373376 0.000000 1.909094 6.512334 6.512340 5.804196 4.133969 2.868569 1.507930 0.000000 3.587852 4.183105 4.804349 3.778493 6.141054 5.238964 1.420795 2.543333 0.000000 3.587955 4.804347 4.183118 3.778496 6.141065 5.239086 1.420793 2.543324 2.447905 0.000000 5.263077 2.381754 2.381756 1.483464 7.952702 7.184179 2.812820 4.320744 2.423142 2.423142 0.000000 4.787916 2.776471 3.653081 2.494772 7.414074 6.616921 2.461497 3.841019 1.407479 2.833716 1.412174 0.000000 4.787993 3.653080 2.776482 2.494775 7.414082 6.617021 2.461498 3.841014 2.833716 1.407481 1.412171 2.471071 0.000000 1.856325 9.051452 9.051459 8.380108 1.391998 1.303607 4.213748 2.848218 5.047357 5.047373 6.922906 6.376381 6.376395 0.000000 2.453590 7.157177 6.866941 6.319975 4.246292 2.675722 2.190603 1.099767 3.436177 2.727398 4.861880 4.618911 4.113928 2.927887 0.000000 2.453585 6.866954 7.157182 6.319985 4.246363 2.675538 2.190607 1.099768 2.727454 3.436143 4.861891 4.113968 4.618893 2.927926 1.784524 0.000000 3.637755 4.843640 5.776144 4.661590 5.937191 5.035740 2.177607 2.744401 1.095308 3.439166 3.419322 2.169864 3.929002 4.881798 3.753081 2.517479 0.000000 3.637939 5.776142 4.843654 4.661594 5.937215 5.035966 2.177605 2.744386 3.439166 1.095307 3.419321 3.929002 2.169865 4.881830 2.517380 3.753020 4.341738 0.000000 5.595145 2.429178 3.972742 2.689767 8.141465 7.397429 3.463006 4.734403 2.193058 3.926190 2.169074 1.092878 3.449667 7.150395 5.581504 4.839617 2.530803 5.021492 0.000000 5.595260 3.972748 2.429195 2.689775 8.141477 7.397583 3.463006 4.734395 3.926191 2.193060 2.169074 3.449669 1.092879 7.150414 4.839561 5.581472 5.021494 2.530803 4.332464 0.000000 3.664537 10.987792 10.987856 10.339026 1.018158 2.737280 6.273060 4.943048 7.042288 7.042405 8.909751 8.349499 8.349599 2.096012 4.945726 4.945671 6.783126 6.783345 9.066113 9.066272 0.000000 2.732612 9.871873 9.871852 9.241346 1.018563 3.332789 5.522857 4.476109 6.214110 6.214099 7.889883 7.388736 7.388726 2.111954 4.715471 4.715588 6.053674 6.053659 8.086361 8.086342 1.749239 0.000000 3.686885 10.364635 10.364718 9.694244 2.643096 1.037304 5.398214 3.890666 6.240749 6.240879 8.210811 7.627641 7.627750 1.984940 3.612781 3.612601 5.977160 5.977402 8.384400 8.384572 2.533658 3.648012 0.000000 2.2258329 0.2061640 0.2026534 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4898 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.16D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1021.64214815345 -1021.02085430018 0.621293853272 -1021.67964469901 -0.658790398824 -1019.44415862154 2.235486077470 -1021.96247174371 -2.518313122173 -1021.99068061490 -0.028208871188 -1022.04361827307 -0.052937658170 -1022.04617154444 -0.002553271375 -1022.04644472678 -0.000273182341 -1022.04649670270 -0.000051975915 -1022.04652934421 -0.000032641511 -1022.04653237518 -0.000003030973 -1022.04650854080 0.000023834385 -1022.04650883791 -0.000000297109 -1022.04650874759 0.000000090313 -1022.04650889307 -0.000000145475 -1022.04650890227 -0.000000009205 -1022.04650890743 -0.000000005151 -1022.04650890754 -0.000000000113 -1022.04650890755 -0.000000000013 -1022.04650890758 -0.000000000025 -1022.04650891 21 1.019197413569e+03 -4.236521462894e+03 1.278850894878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01182874e+00 -1.74986526e-03 -3.40628641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019795978 0.000038906 -0.038691151 0.018665588 0.048314281 -0.003178691 0.018699403 -0.048412429 -0.003131831 0.002966298 0.000100524 -0.000449347 -0.008540802 0.000027067 -0.025890231 0.004573661 0.000101547 0.019268071 -0.017406999 -0.000074009 -0.003632517 0.003289831 0.000082947 0.031367100 0.005835238 0.007134241 -0.001274913 0.005909369 -0.007126132 -0.001267354 -0.024983046 -0.000107157 0.004057291 -0.000493492 0.020217964 0.000381393 -0.000553050 -0.020057025 0.000399736 -0.011575503 -0.000181465 0.012966205 -0.005430617 -0.002782949 0.000467429 -0.005431335 0.002744491 0.000439954 -0.003698391 0.003800144 0.000428601 -0.003712320 -0.003810938 0.000434890 0.007523003 0.000697403 -0.001172209 0.007514106 -0.000707416 -0.001166276 -0.001926946 0.000008413 0.002610175 -0.000336586 -0.000007217 -0.005135327 -0.010683388 -0.000001192 0.012169002 0.048412429 0.013305947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.06508749086 -1022.06511553243 -0.000028041575 -1022.06510870470 0.000006827731 -1022.06512157651 -0.000012871814 -1022.06512201265 -0.000000436134 -1022.06512204344 -0.000000030797 -1022.06512205384 -0.000000010391 -1022.06512205452 -0.000000000683 -1022.06512205538 -0.000000000857 -1022.06512205538 -0.000000000007 -1022.06512205541 -0.000000000023 -1022.06512206 11 1.018135494253e+03 -4.202368429474e+03 1.262616403964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -88.099608 -18.798922 -18.798913 -14.209660 -14.036231 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0.563996 0.585613 0.599837 0.609242 0.624117 0.640528 0.645873 0.676777 0.680105 0.686020 0.706324 0.726804 0.741943 0.777356 0.809196 0.835147 0.849785 0.859133 0.886565 0.905946 0.917590 0.938629 0.959420 1.001824 1.018299 1.022236 1.025887 1.088600 1.105174 1.170898 1.194520 1.268812 1.308035 1.318327 1.380512 1.400234 1.439488 1.543077 1.738035 5.122304 5.138223 5.222894 7.372093 22.280449 22.375541 22.503122 22.545787 22.585115 22.638120 22.675183 22.749265 31.343092 31.419596 31.505588 41.449770 41.552819 191.615351 121.096124 29.116002 29.117749 22.046888 22.047065 22.047998 15.960568 15.954747 15.955599 15.955783 15.953088 15.955359 15.953941 15.955452 18.392243 17.451775 17.460201 17.473048 2.496363 2.819408 1.901968 1.563668 2.042052 1.738087 1.961460 1.633135 2.003820 1.885710 1.479987 1.868439 1.562258 1.447963 2.131932 1.582137 1.707058 1.699217 1.529436 2.112088 1.313523 1.232015 1.485806 1.228024 1.308305 1.291454 1.538109 1.381026 1.791354 2.250538 1.364460 2.378672 1.433899 2.587374 1.745877 1.851183 1.826315 2.440239 1.409522 1.949965 1.830831 1.986957 2.104818 1.832849 2.287489 1.672843 1.692697 1.859664 1.429865 1.294551 1.347964 1.714685 1.684264 1.335003 1.631695 2.149651 1.447790 1.748431 2.288291 1.612076 1.568566 1.246956 1.193181 1.721609 1.191034 1.171554 1.358167 1.823835 1.133337 1.821798 1.757433 1.845597 1.831417 1.567997 2.050127 1.687272 1.870945 2.110136 2.238096 1.840989 1.963247 2.731384 2.069018 2.085733 1.815134 2.407278 2.116391 2.673177 2.491470 2.499207 2.371044 2.321362 2.718626 3.183466 2.373291 2.578125 2.294266 1.981102 2.631081 2.526878 2.600640 2.487045 2.363492 2.387937 2.756891 2.643908 2.327335 2.347220 2.995524 2.787056 2.912861 3.206776 2.938247 3.113186 3.016601 2.854644 2.732839 3.063283 2.851365 2.624962 2.532151 2.742874 3.173818 2.676009 3.102869 3.812776 3.663585 3.000761 4.850067 5.362374 13.839994 13.879610 13.882179 29.729516 57.407902 57.399865 57.412843 57.407271 57.402046 57.385769 57.397254 57.382260 80.066751 80.072801 80.069235 105.851821 105.838905 495.168931 1.018135494253D+03 PT876S 2017-06-13T14:47:58.000+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 21 22 23 S O O N N N C C C C C C C C H H H H H H H H H 0.243856 -0.203300 -0.203219 0.033899 -0.611491 -0.297827 0.498686 -0.836267 -0.357091 -0.357092 0.368961 -0.359581 -0.359652 -0.120831 0.300349 0.300325 0.258601 0.258573 0.289008 0.289014 0.328028 0.323907 0.213144 0.00000 -13.98261 -10.01008 -9.97720 -9.95122 -9.94198 -9.94007 -9.94005 -9.93565 -9.93563 -7.70091 -5.72443 -5.71922 -5.70996 -1.10770 -0.95225 -0.88559 -0.82115 -0.79835 -0.76155 -0.71468 -0.70878 -0.65907 -0.60056 -0.58202 -0.54600 -0.53336 -0.50327 -0.49553 -0.48262 -0.46702 -0.45892 -0.44289 -0.42925 -0.41850 -0.40545 -0.39246 -0.37875 -0.35264 -0.35119 -0.34182 -0.32852 -0.30956 -0.26852 -0.25691 -0.25558 -0.25373 -0.23694 -0.22523 -0.22454 -0.20950 -0.13807 -0.06670 -0.05992 -0.01839 -0.01254 0.01779 0.05285 0.05638 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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 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 -88.09961 -18.79892 -18.79891 -14.20966 -14.03623 -13.98261 -10.01008 -9.97720 -9.95122 -9.94198 -9.94007 -9.94005 -9.93565 -9.93563 -7.70091 -5.72443 -5.71922 -5.70996 -1.10770 -0.95225 -0.88559 -0.82115 -0.79835 -0.76155 -0.71468 -0.70878 -0.65907 -0.60056 -0.58202 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0.00034 -0.12563 0.00089 -0.99927 -0.00019 0.44760 -0.00039 0.64743 -0.28911 -0.02438 0.00073 0.24959 -0.00002 -0.26035 -0.06289 0.00007 0.02293 0.12788 0.12433 -0.50518 0.03905 -0.00004 0.02525 0.05367 0.00036 -0.20308 0.29054 0.00003 -0.00018 0.07422 0.21127 0.03660 0.00015 -0.00013 -0.64830 0.00015 0.00001 -0.11616 0.08125 0.00007 0.08900 -0.01056 0.64837 -0.06969 0.01461 -0.00039 2.19984 0.00005 -0.72623 1.35295 -0.24794 0.85690 -0.00019 -0.03617 -0.18010 -0.00012 -0.29180 0.00101 0.00008 -0.02234 0.00163 -0.00021 -0.14238 0.03305 0.60860 0.14706 0.02643 0.00000 0.00001 -0.08117 0.05373 -0.06754 -0.05742 0.00464 0.02518 0.00000 -0.01803 -0.00063 0.00001 -0.01553 -0.00238 -0.01456 -0.01270 -0.00302 0.00000 -0.01306 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 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 21 H 1S 2S 22 H 1S 2S 23 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22731 0.97805 1.00811 1.08290 0.85053 1.78871 1.81134 1.79480 0.21223 0.20936 0.21180 0.57654 0.85892 0.64891 0.35071 0.95697 0.53889 1.13276 0.85883 0.99125 0.93095 1.26206 0.97708 1.04631 0.39691 0.24089 0.37265 1.13276 0.85883 0.99125 0.93095 1.26199 0.97704 1.04642 0.39687 0.24087 0.37271 1.15967 0.83046 0.89546 0.64560 1.00514 0.94059 0.96062 0.18176 0.04485 0.30941 1.15908 0.83140 0.81948 0.70831 0.96214 1.22003 0.96476 0.18622 0.55391 0.19709 1.15973 0.83053 0.87726 0.76543 1.01665 0.94832 0.97883 0.14742 0.37845 0.20816 1.17443 0.81396 0.75744 0.41465 0.89803 0.92090 0.74998 -0.16923 -0.23718 0.19612 1.17432 0.81409 0.71854 0.86949 0.85641 0.98518 0.80990 0.06993 0.36337 0.13446 1.17440 0.81404 0.75373 0.56216 0.91501 0.93584 0.75892 0.05736 0.13792 0.23323 1.17440 0.81404 0.75373 0.56216 0.91500 0.93583 0.75894 0.05735 0.13789 0.23329 1.17441 0.81400 0.76893 0.36731 0.77080 0.95921 0.84069 -0.06349 -0.21924 0.21662 1.17439 0.81404 0.75616 0.55560 0.92783 0.94062 0.74498 0.10264 0.12069 0.21259 1.17439 0.81404 0.75616 0.55561 0.92784 0.94062 0.74496 0.10266 0.12070 0.21256 1.17453 0.81448 0.77707 0.36834 0.84432 0.78027 0.88372 0.15006 0.22661 0.06069 0.50554 0.19365 0.50554 0.19364 0.51359 0.23433 0.51359 0.23433 0.50660 0.20720 0.50660 0.20720 0.49108 0.18618 0.48935 0.17966 0.50060 0.26954 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 S O O N N N C C C C C C C C H H H H H H H H H 0.152826 -0.209688 -0.209688 0.026434 -0.602419 -0.310771 0.480888 -0.795705 -0.342604 -0.342619 0.370762 -0.349540 -0.349543 -0.080090 0.300807 0.300824 0.252079 0.252075 0.286192 0.286192 0.322739 0.330989 0.229860 0.00000 -3.15503214e+00 -3.12896303e-04 -1.78945315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0193 -0.0008 -0.4548 8.0322 -84.8036 -86.6558 -87.9333 0.0078 11.8361 -0.0007 1.6606 -0.1916 -1.4690 0.0078 11.8361 -0.0007 -319.2130 0.0773 1.2147 33.9115 -0.0175 -29.6371 13.2911 -0.0036 12.5769 -0.0190 -4705.4132 -399.5800 -309.6117 0.0332 296.7360 -0.2975 -0.0259 9.5575 0.0816 -1146.1566 -895.0574 -137.7802 0.2091 -25.7178 -0.0087 0 -1022.0651221 6.016E-9 9.506E-5 1.2346202,-0.1424358,-1.0921844,0.0057841,8.7998819,-0.0005433 C01 [X(C8H9N3O2S1)] -3.1550321 -0.0003129 -0.1789453 @ -0.000039485 -0.000008030 -0.000194248 -0.000217375 -0.000119460 0.000039493 -0.000217801 0.000119763 0.000039510 0.000293516 -0.000000218 -0.000046195 0.000074783 -0.000002905 0.000065048 -0.000038740 -0.000008086 0.000049111 -0.000172006 -0.000000269 0.000034372 0.000135255 0.000000881 0.000093564 -0.000007226 0.000126746 -0.000011910 -0.000005257 -0.000126586 -0.000012645 0.000389418 0.000000898 -0.000068288 0.000029713 -0.000120387 0.000007078 0.000028193 0.000118728 0.000007171 -0.000017327 0.000027407 0.000097180 -0.000070611 -0.000032441 0.000013877 -0.000071403 0.000032313 0.000013020 0.000021994 0.000047425 0.000001292 0.000021907 -0.000047611 0.000001102 -0.000046101 0.000109249 0.000012189 -0.000046189 -0.000109061 0.000012474 -0.000042733 -0.000002312 -0.000073440 -0.000037009 -0.000002878 -0.000106079 0.000034486 -0.000003168 0.000026325 202.1694999999999 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000078063 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1694999999999 0 1 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19926.inp" -scrdir="/scratch/" chk=000078063-Freq.chk nprocshared=8 mem=31GB #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 000078063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000391 0.000096 0.002839 0.001150 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.280763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.5514334630 166 384 166 55 55 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 23 23 23 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 0 202.1694999999999 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.354059 0.000000 7.354099 2.280864 0.000000 6.677856 1.292151 1.292151 0.000000 2.690654 10.016931 10.016929 9.366877 0.000000 2.740356 9.344409 9.344482 8.667219 2.440460 0.000000 2.790290 5.034648 5.034656 4.296279 5.379396 4.373375 0.000000 1.909093 6.512334 6.512340 5.804196 4.133969 2.868569 1.507930 0.000000 3.587851 4.183105 4.804349 3.778493 6.141054 5.238963 1.420795 2.543333 0.000000 3.587955 4.804346 4.183118 3.778496 6.141064 5.239085 1.420792 2.543323 2.447905 0.000000 5.263077 2.381754 2.381756 1.483463 7.952702 7.184178 2.812821 4.320744 2.423142 2.423142 0.000000 4.787916 2.776470 3.653081 2.494772 7.414074 6.616921 2.461498 3.841018 1.407479 2.833716 1.412174 0.000000 4.787993 3.653080 2.776482 2.494774 7.414082 6.617020 2.461498 3.841013 2.833716 1.407481 1.412171 2.471071 0.000000 1.856325 9.051451 9.051459 8.380108 1.391998 1.303608 4.213748 2.848218 5.047357 5.047373 6.922906 6.376382 6.376395 0.000000 2.453589 7.157177 6.866941 6.319975 4.246292 2.675721 2.190603 1.099767 3.436177 2.727398 4.861881 4.618912 4.113929 2.927887 0.000000 2.453585 6.866954 7.157183 6.319985 4.246363 2.675537 2.190607 1.099768 2.727454 3.436143 4.861891 4.113969 4.618893 2.927927 1.784523 0.000000 3.637755 4.843640 5.776144 4.661590 5.937192 5.035740 2.177607 2.744401 1.095308 3.439166 3.419323 2.169864 3.929002 4.881798 3.753081 2.517480 0.000000 3.637939 5.776142 4.843654 4.661593 5.937214 5.035966 2.177605 2.744386 3.439166 1.095307 3.419321 3.929002 2.169865 4.881830 2.517380 3.753020 4.341738 0.000000 5.595145 2.429178 3.972742 2.689768 8.141466 7.397428 3.463006 4.734402 2.193059 3.926190 2.169075 1.092878 3.449667 7.150395 5.581504 4.839618 2.530803 5.021492 0.000000 5.595260 3.972748 2.429194 2.689774 8.141477 7.397583 3.463006 4.734395 3.926191 2.193061 2.169074 3.449669 1.092879 7.150415 4.839562 5.581473 5.021494 2.530804 4.332464 0.000000 3.664537 10.987791 10.987856 10.339026 1.018158 2.737280 6.273059 4.943047 7.042287 7.042404 8.909750 8.349499 8.349599 2.096012 4.945725 4.945671 6.783126 6.783344 9.066113 9.066272 0.000000 2.732612 9.871873 9.871852 9.241346 1.018563 3.332789 5.522857 4.476109 6.214110 6.214099 7.889883 7.388736 7.388725 2.111954 4.715471 4.715588 6.053675 6.053659 8.086361 8.086342 1.749239 0.000000 3.686884 10.364635 10.364718 9.694244 2.643096 1.037305 5.398214 3.890667 6.240749 6.240879 8.210811 7.627641 7.627750 1.984940 3.612781 3.612600 5.977161 5.977402 8.384400 8.384573 2.533657 3.648013 0.000000 C8H9N3O2S 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 0 202.1694999999999 AuxInfo=1/0/N:9,10,12,13,8,7,11,14,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:23SO1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;;s1s7;s7;s7;s4;s9s11;s10s11;s1s5s6;s8;s8;s9;s10;s12;s13;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2258332 0.2061640 0.2026534 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= 5671 NPrTT= 28761 LenC2= 4898 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.16D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1021.65527097032 -1021.67780236860 -0.022531398278 -1014.47988556220 7.197916806400 -1021.55864806428 -7.078762502079 -1021.25973502380 0.298913040480 -1022.05806580611 -0.798330782309 -1022.05863918295 -0.000573376839 -1022.06487545430 -0.006236271353 -1022.06516695073 -0.000291496433 -1022.06518441999 -0.000017469252 -1022.06519621720 -0.000011797209 -1022.06522332767 -0.000027110471 -1022.06523376044 -0.000010432777 -1022.06524004850 -0.000006288060 -1022.06524219561 -0.000002147106 -1022.06511422283 0.000127972779 -1022.06511447427 -0.000000251436 -1022.06511443114 0.000000043127 -1022.06511450598 -0.000000074838 -1022.06511450723 -0.000000001251 -1022.06511450859 -0.000000001360 -1022.06511450877 -0.000000000183 -1022.06511450875 0.000000000021 -1022.06511451 23 1.018135528287e+03 -4.202368569826e+03 1.262616493568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 5.43D+02 1.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 5.65D+02 6.83D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.08D+00 1.41D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 7.90D-04 4.18D-03. 58 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 1.66D-07 4.48D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 2.46D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 7.96D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.264 -0.001 110.387 10.721 -0.001 89.819 393.759 -0.001 285.439 33.417 -0.004 182.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.800S 2017-06-13T14:49:32.000+02:00 -88.09961 -18.79892 -18.79891 -14.20966 -14.03623 -13.98261 -10.01007 -9.97720 -9.95122 -9.94198 -9.94007 -9.94005 -9.93565 -9.93563 -7.70090 -5.72443 -5.71922 -5.70996 -1.10770 -0.95225 -0.88559 -0.82115 -0.79835 -0.76155 -0.71468 -0.70878 -0.65907 -0.60056 -0.58202 -0.54600 -0.53336 -0.50327 -0.49553 -0.48262 -0.46702 -0.45892 -0.44289 -0.42925 -0.41850 -0.40545 -0.39246 -0.37875 -0.35264 -0.35119 -0.34182 -0.32852 -0.30956 -0.26852 -0.25691 -0.25558 -0.25373 -0.23694 -0.22523 -0.22454 -0.20950 -0.13807 -0.06670 -0.05992 -0.01839 -0.01254 0.01780 0.05285 0.05638 0.07746 0.09404 0.10079 0.10620 0.11105 0.13147 0.14286 0.14821 0.15211 0.16037 0.16785 0.19281 0.19937 0.20376 0.23018 0.25060 0.26837 0.27674 0.28379 0.29041 0.29992 0.31042 0.31128 0.32199 0.32550 0.33702 0.33703 0.34819 0.34974 0.37252 0.37739 0.38405 0.40002 0.40347 0.40732 0.42862 0.44308 0.45322 0.46649 0.47167 0.49857 0.51919 0.52375 0.53461 0.53756 0.54321 0.56400 0.58561 0.59984 0.60925 0.62412 0.64053 0.64588 0.67678 0.68010 0.68602 0.70633 0.72681 0.74194 0.77736 0.80920 0.83515 0.84978 0.85913 0.88656 0.90594 0.91759 0.93863 0.95942 1.00183 1.01830 1.02224 1.02589 1.08860 1.10517 1.17090 1.19453 1.26882 1.30804 1.31833 1.38052 1.40023 1.43949 1.54308 1.73803 5.12230 5.13823 5.22289 7.37209 22.28045 22.37554 22.50312 22.54579 22.58512 22.63812 22.67518 22.74927 31.34309 31.41960 31.50559 41.44977 41.55282 191.61535 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 S O O N N N C C C C C C C C H H H H H H H H H 0.152855 -0.209692 -0.209691 0.026429 -0.602425 -0.310773 0.480863 -0.795717 -0.342593 -0.342607 0.370783 -0.349544 -0.349545 -0.080097 0.300810 0.300827 0.252077 0.252073 0.286193 0.286192 0.322739 0.330990 0.229855 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 N N N C C C C C C C C 0.152855 -0.209692 -0.209691 0.026429 0.051303 -0.080918 0.480863 -0.194081 -0.090516 -0.090534 0.370783 -0.063351 -0.063354 -0.080097 0.00000 3.15753726e+00 -4.75197414e-05 -1.25845523e-01 2.34264477e+02 -5.59828845e-04 1.10386657e+02 1.07205647e+01 -9.15335700e-04 8.98191201e+01 -26.1030 -12.4828 -7.0540 -0.0021 -0.0015 0.0008 2.1192 19.6797 43.7991 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 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 -25.6164 17.9147 43.7964 44.1634 67.8597 127.7829 158.5114 204.2122 282.2367 323.8134 331.7540 368.4305 378.8687 406.2451 407.6237 455.3874 489.9371 505.7241 560.5657 590.7039 620.6251 626.8532 652.2433 677.6990 736.1874 750.7001 765.2857 822.2544 849.5461 872.5439 891.0526 986.2784 987.6978 993.4093 1006.1801 1042.6327 1091.6873 1091.7096 1127.7607 1180.5977 1217.8061 1221.3091 1244.4572 1284.1373 1299.9066 1363.8776 1403.3325 1417.7179 1444.4187 1480.3509 1596.4676 1607.5414 1615.3794 1642.0114 3057.9935 3132.5786 3146.3288 3148.7280 3184.3706 3186.7734 3364.9932 3527.9371 3675.3747 5.2081 4.6997 7.6352 6.9132 7.2026 6.9443 8.9785 4.8990 6.1046 1.2822 1.8871 4.7071 6.6052 1.3062 2.6110 6.8160 3.8737 7.0845 3.3774 2.9010 6.4148 6.8234 6.8320 3.9473 1.3707 5.1414 6.1356 5.3795 1.2457 1.7713 1.5263 1.3537 1.7148 1.3749 3.0540 1.5479 3.3253 1.2188 1.1023 1.3299 2.0270 4.9177 1.6861 2.6951 1.2786 7.9446 8.9690 3.5117 1.1132 2.5036 7.7892 5.2636 1.4932 2.9623 1.0582 1.1082 1.0908 1.0909 1.0945 1.0957 1.0770 1.0449 1.1044 0.0020 0.0009 0.0086 0.0079 0.0195 0.0668 0.1329 0.1204 0.2865 0.0792 0.1224 0.3765 0.5586 0.1270 0.2556 0.8328 0.5478 1.0675 0.6253 0.5964 1.4558 1.5797 1.7125 1.0681 0.4377 1.7071 2.1172 2.1429 0.5297 0.7945 0.7140 0.7758 0.9856 0.7994 1.8217 0.9914 2.3349 0.8559 0.8260 1.0921 1.7712 4.3218 1.5384 2.6185 1.2730 8.7071 10.4067 4.1585 1.3684 3.2326 11.6967 8.0141 2.2958 4.7058 5.8303 6.4075 6.3622 6.3724 6.5390 6.5561 7.1852 7.6623 8.7896 1.1951 4.8901 0.5592 13.1702 0.1295 5.7960 4.1268 0.8042 0.7190 0.2691 2.2356 3.2084 6.6357 288.7315 24.8114 5.1551 4.5379 0.7683 15.8606 96.3095 0.7855 0.5778 2.2712 44.4018 87.2703 15.6079 28.2834 1.1864 0.0135 51.9152 0.5612 15.9273 195.8696 0.0012 3.9854 9.2271 17.4999 14.3972 5.1198 65.3145 26.1787 333.0526 24.5831 185.0117 0.0001 97.8142 0.0820 50.1181 7.1170 5.2051 1.4617 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