Gaussian 09 GINC-KIMIK2030 CBGUSER 000129661 EM64L-G09RevD.01 5-Jul-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 202.10329999999993 0 1 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16530.inp" -scrdir="/scratch/" chk=000129661.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 000129661 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 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 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 R25 R26 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 14 14 13 26 11 13 15 9 11 12 10 22 23 11 15 24 9 10 16 17 18 19 13 20 14 21 15 25 1.3585 0.981 1.2329 1.2246 1.2273 1.4381 1.4137 1.3892 1.4647 1.0195 1.0194 1.4013 1.3862 1.0162 1.5271 1.5325 1.0975 1.0982 1.0964 1.0962 1.5182 1.0951 1.3348 1.0851 1.4766 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 13 9 9 11 10 10 22 11 11 15 9 9 9 10 10 16 5 5 5 8 8 18 6 6 6 8 8 13 2 2 5 5 5 14 1 1 3 12 12 15 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 11 12 12 22 23 23 15 24 24 10 16 17 16 17 17 8 18 19 18 19 19 8 13 20 13 20 20 5 7 7 14 21 21 3 10 10 15 25 25 7 14 14 111.8681 119.8792 119.8717 120.2491 109.5556 109.5181 106.109 126.796 116.5006 116.7033 112.7948 109.4408 109.5128 109.718 109.1777 105.9673 111.5153 108.491 108.4195 111.7805 109.9568 106.4946 109.5399 106.6428 109.4931 111.2656 111.0212 108.7682 123.8011 121.1118 115.0872 123.9729 115.9402 120.0867 122.6677 112.271 125.0489 119.2632 121.9634 118.7733 124.4799 120.8885 114.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 11 11 11 12 12 12 9 9 12 12 9 9 11 11 22 22 22 23 23 23 15 15 24 24 11 11 24 24 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 8 8 20 20 5 5 21 21 12 12 25 25 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 10 8 18 19 8 18 19 2 7 2 7 14 21 14 21 8 13 20 8 13 20 2 5 2 5 4 14 4 14 5 18 19 5 18 19 5 18 19 6 13 20 6 13 20 6 13 20 1 3 1 3 1 3 15 25 15 25 4 7 4 7 0.3636 179.1434 -89.9962 146.4726 31.2003 90.0015 -33.5297 -148.802 0.1006 -179.9516 -179.897 0.0508 179.9551 -0.2327 -0.0473 179.765 175.0185 -64.4659 53.0531 59.0221 179.5377 -62.9434 179.9145 -0.0348 -0.0518 179.9989 179.9958 0.0106 -0.038 179.9768 -179.3079 -57.6639 60.395 58.2509 179.8949 -62.0462 -57.5072 64.1369 -177.8043 56.6942 -60.9667 177.7395 178.9798 61.3189 -59.9749 -65.2956 177.0435 55.7497 178.1083 -3.1464 -62.4898 116.2556 60.1116 -121.1431 0.0208 179.9188 -179.7841 0.114 -179.9877 -0.0019 0.1111 -179.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5704 LenP2D= 19363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.07D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00257 0.00392 0.00577 0.01167 0.01435 0.01547 0.01630 0.01736 0.01782 0.02002 0.02127 0.02239 0.02453 0.03557 0.03659 0.04261 0.04348 0.04443 0.04726 0.05217 0.05349 0.06087 0.06687 0.08076 0.09546 0.12081 0.12959 0.15386 0.15867 0.15973 0.16014 0.16114 0.16299 0.17546 0.18124 0.20795 0.22153 0.22288 0.23380 0.23618 0.24588 0.24904 0.24989 0.25397 0.25930 0.29417 0.29811 0.31814 0.32955 0.33933 0.33985 0.34117 0.34163 0.34216 0.35294 0.35634 0.35885 0.40033 0.41468 0.42519 0.43412 0.44412 0.45006 0.45044 0.47855 0.50882 0.51616 0.57317 0.86723 0.91035 0.93250 RFO step: Lambda=-1.84860331D-07. 1 2 0.00113855 0.00000086 0.00000088 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 A43 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.63080 1.88079 2.38413 2.36534 2.38864 2.80427 2.68407 2.62989 2.77510 1.93696 1.92821 2.65066 2.70788 1.93731 2.91341 2.95543 2.08598 2.09079 2.08692 2.08434 2.89432 2.10029 2.59727 2.06734 2.76208 2.05988 1.92210 2.05560 2.10773 2.11903 1.98837 2.01431 1.99246 2.23898 2.01432 2.02986 1.94032 1.93040 1.91199 1.91718 1.86857 1.89380 1.95924 1.89661 1.87050 1.90111 1.92728 1.90831 1.95854 1.90449 1.96144 1.92900 1.85862 1.84852 2.14321 2.15110 1.98887 2.14861 2.00751 2.12705 2.14551 1.94469 2.19297 2.09868 2.12096 2.06353 2.09762 2.21347 1.97209 -0.03054 3.10635 -1.55844 2.62089 0.56053 1.54013 -0.56373 -2.62409 -0.02968 3.11438 -3.12795 0.01611 -3.10838 0.03935 -0.01140 3.13633 -2.19959 -0.05550 1.98943 1.72826 -2.41083 -0.36590 3.12887 -0.01520 -0.00450 3.13461 -3.13381 0.00786 -0.00049 3.14117 -2.92702 -0.82576 1.27007 1.22138 -2.96054 -0.86472 -0.86534 1.23592 -2.95144 1.01138 -1.11880 -3.11879 -3.12938 1.02362 -0.97638 -1.07634 3.07665 1.07666 3.10271 -0.04374 -1.01883 2.11791 0.98752 -2.15893 0.00319 -3.13278 3.13823 0.00226 3.14063 -0.00104 -0.00640 3.13512 -0.00012 0.00000 -0.00009 0.00005 -0.00009 -0.00005 0.00007 -0.00003 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00009 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00005 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00005 -0.00009 -0.00004 0.00010 -0.00003 -0.00011 -0.00007 -0.00006 -0.00001 0.00003 0.00000 0.00002 -0.00008 -0.00003 0.00003 0.00001 0.00000 0.00006 0.00010 0.00002 0.00002 0.00011 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00022 0.00022 0.00019 0.00005 0.00006 -0.00011 0.00015 -0.00014 0.00005 0.00003 0.00003 -0.00013 0.00009 -0.00002 0.00006 0.00000 -0.00007 -0.00006 0.00016 -0.00016 -0.00021 0.00040 0.00001 -0.00019 -0.00004 0.00005 0.00000 0.00007 0.00006 -0.00013 -0.00004 0.00008 -0.00004 -0.00002 0.00000 0.00003 0.00006 -0.00001 -0.00004 0.00049 0.00123 0.00024 0.00020 0.00025 0.00034 0.00029 0.00034 0.00009 -0.00005 0.00000 -0.00014 -0.00002 -0.00001 0.00008 0.00008 -0.00293 -0.00243 -0.00290 -0.00371 -0.00321 -0.00368 -0.00003 0.00010 -0.00008 0.00006 -0.00004 0.00000 0.00001 0.00004 0.00066 0.00069 0.00057 0.00061 0.00064 0.00052 0.00082 0.00085 0.00073 0.00092 0.00074 0.00076 0.00087 0.00068 0.00071 0.00075 0.00057 0.00059 0.00074 0.00151 0.00109 0.00186 0.00118 0.00195 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00007 0.00000 -0.00004 -0.00016 0.00000 -0.00009 0.00003 -0.00009 -0.00012 0.00015 -0.00007 -0.00013 -0.00008 -0.00005 -0.00001 0.00005 0.00003 -0.00007 -0.00010 0.00006 0.00004 0.00000 0.00005 0.00009 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00008 0.00001 0.00006 -0.00006 0.00021 0.00022 0.00029 0.00011 -0.00008 -0.00003 0.00013 -0.00017 0.00005 -0.00017 0.00044 -0.00027 -0.00001 0.00033 0.00001 0.00000 -0.00003 -0.00032 0.00038 -0.00020 0.00007 -0.00037 0.00002 0.00007 -0.00003 0.00009 -0.00005 0.00009 -0.00003 -0.00007 0.00008 -0.00007 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00010 -0.00009 -0.00017 -0.00077 -0.00014 -0.00035 -0.00017 0.00001 -0.00020 -0.00002 0.00019 0.00019 0.00003 0.00004 -0.00023 -0.00023 -0.00007 -0.00007 0.00177 0.00141 0.00141 0.00084 0.00048 0.00048 0.00006 0.00005 -0.00003 -0.00003 -0.00019 -0.00010 -0.00010 -0.00002 -0.00116 -0.00075 -0.00115 -0.00091 -0.00050 -0.00091 -0.00051 -0.00009 -0.00050 0.00028 0.00054 0.00063 0.00003 0.00029 0.00038 -0.00013 0.00013 0.00022 -0.00036 -0.00098 -0.00026 -0.00088 -0.00038 -0.00100 0.00002 0.00003 0.00002 0.00003 0.00015 0.00006 0.00014 0.00005 -0.00016 -0.00003 -0.00015 -0.00002 -0.00018 -0.00016 0.00025 -0.00010 -0.00024 -0.00015 -0.00011 -0.00002 0.00008 0.00003 -0.00005 -0.00018 0.00003 0.00007 0.00001 0.00004 0.00015 0.00007 0.00004 0.00003 0.00012 -0.00001 0.00007 0.00003 0.00009 -0.00011 0.00042 0.00044 0.00048 0.00016 -0.00002 -0.00014 0.00028 -0.00031 0.00010 -0.00013 0.00047 -0.00040 0.00008 0.00032 0.00007 -0.00001 -0.00010 -0.00038 0.00054 -0.00036 -0.00013 0.00003 0.00003 -0.00012 -0.00008 0.00013 -0.00006 0.00016 0.00004 -0.00020 0.00005 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00009 -0.00013 0.00032 0.00046 0.00011 -0.00015 0.00008 0.00035 0.00009 0.00033 0.00028 0.00015 0.00003 -0.00010 -0.00025 -0.00024 0.00001 0.00001 -0.00116 -0.00102 -0.00148 -0.00287 -0.00273 -0.00320 0.00003 0.00016 -0.00010 0.00003 -0.00022 -0.00011 -0.00009 0.00002 -0.00050 -0.00005 -0.00058 -0.00031 0.00014 -0.00039 0.00031 0.00076 0.00023 0.00120 0.00127 0.00139 0.00090 0.00097 0.00109 0.00062 0.00070 0.00081 0.00038 0.00053 0.00083 0.00097 0.00081 0.00095 0.00005 0.00003 0.00004 0.00003 0.00012 -0.00001 0.00014 0.00001 2.63064 1.88076 2.38398 2.36533 2.38845 2.80411 2.68432 2.62979 2.77486 1.93681 1.92809 2.65064 2.70796 1.93733 2.91335 2.95526 2.08601 2.09086 2.08693 2.08439 2.89447 2.10036 2.59731 2.06737 2.76220 2.05987 1.92217 2.05563 2.10782 2.11892 1.98880 2.01476 1.99294 2.23914 2.01430 2.02972 1.94060 1.93009 1.91209 1.91704 1.86904 1.89341 1.95932 1.89693 1.87057 1.90111 1.92718 1.90793 1.95908 1.90412 1.96130 1.92903 1.85865 1.84840 2.14313 2.15124 1.98881 2.14877 2.00755 2.12685 2.14556 1.94470 2.19292 2.09866 2.12099 2.06352 2.09766 2.21356 1.97196 -0.03022 3.10681 -1.55833 2.62074 0.56061 1.54048 -0.56364 -2.62377 -0.02940 3.11453 -3.12792 0.01601 -3.10863 0.03911 -0.01139 3.13635 -2.20075 -0.05652 1.98794 1.72539 -2.41356 -0.36910 3.12890 -0.01504 -0.00461 3.13464 -3.13403 0.00775 -0.00058 3.14120 -2.92752 -0.82581 1.26949 1.22108 -2.96040 -0.86510 -0.86503 1.23668 -2.95121 1.01258 -1.11753 -3.11740 -3.12848 1.02459 -0.97528 -1.07572 3.07735 1.07748 3.10309 -0.04321 -1.01800 2.11888 0.98833 -2.15797 0.00324 -3.13275 3.13828 0.00228 3.14075 -0.00104 -0.00626 3.13513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000025 0.004454 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908273e-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 R25 R26 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 14 14 13 26 11 13 15 9 11 12 10 22 23 11 15 24 9 10 16 17 18 19 13 20 14 21 15 25 1.3922 0.9953 1.2616 1.2517 1.264 1.484 1.4203 1.3917 1.4685 1.025 1.0204 1.4027 1.433 1.0252 1.5417 1.5639 1.1039 1.1064 1.1044 1.103 1.5316 1.1114 1.3744 1.094 1.4616 1.09 -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 = 0.0|-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 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 A40 A41 A42 A43 13 9 9 11 10 10 22 11 11 15 9 9 9 10 10 16 5 5 5 8 8 18 6 6 6 8 8 13 2 2 5 5 5 14 1 1 3 12 12 15 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 11 12 12 22 23 23 15 24 24 10 16 17 16 17 17 8 18 19 18 19 19 8 13 20 13 20 20 5 7 7 14 21 21 3 10 10 15 25 25 7 14 14 110.1285 117.7771 120.7642 121.4114 113.9255 115.4117 114.1596 128.284 115.4122 116.3023 111.1722 110.6035 109.5487 109.8462 107.0612 108.5069 112.2561 108.6679 107.1715 108.9257 110.4252 109.3381 112.216 109.1191 112.382 110.5238 106.4912 105.9125 122.797 123.2491 113.9538 123.1065 115.0217 121.8708 122.9287 111.4227 125.648 120.2454 121.5223 118.2316 120.1848 126.8228 112.9924 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 26 26 11 11 11 12 12 12 9 9 12 12 9 9 11 11 22 22 22 23 23 23 15 15 24 24 11 11 24 24 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 8 8 20 20 5 5 21 21 12 12 25 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 3 10 8 18 19 8 18 19 2 7 2 7 14 21 14 21 8 13 20 8 13 20 2 5 2 5 4 14 4 14 5 18 19 5 18 19 5 18 19 6 13 20 6 13 20 6 13 20 1 3 1 3 1 3 15 25 15 25 4 7 4 -1.7497 177.9808 -89.2918 150.1658 32.116 88.2428 -32.2995 -150.3493 -1.7004 178.4409 -179.2182 0.9231 -178.0973 2.2544 -0.6531 179.6986 -126.0273 -3.1802 113.9858 99.0222 -138.1307 -20.9647 179.2713 -0.8707 -0.2581 179.5999 -179.5538 0.4502 -0.028 179.9759 -167.7057 -47.3125 72.7696 69.9801 -169.6267 -49.5446 -49.5803 70.8129 -169.1051 57.9481 -64.1027 -178.6937 -179.3004 58.6488 -55.9422 -61.6699 176.2793 61.6883 177.7723 -2.5061 -58.3744 121.3472 56.581 -123.6974 0.1828 -179.4953 179.8075 0.1294 179.9449 -0.0594 -0.3665 -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|-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 0 0 202.10329999999993 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154799 0.000000 2.267359 5.092501 0.000000 8.319579 4.609317 8.962151 0.000000 4.651715 2.336168 4.952684 4.063232 0.000000 3.618206 5.505739 2.671988 8.185725 4.253327 0.000000 6.149560 2.295407 6.905905 2.313912 2.375282 6.576841 0.000000 2.943417 3.477476 3.467612 6.225603 2.451688 2.448503 4.477747 0.000000 3.592963 2.824720 3.576261 5.500821 1.438051 2.930196 3.708318 1.527087 0.000000 2.390370 4.606851 2.437181 7.730858 3.818196 1.464688 5.923870 1.532451 2.548280 0.000000 4.809715 1.232871 5.510138 3.616839 1.413691 5.352440 1.401281 3.289901 2.468206 4.646606 0.000000 5.869792 3.575616 5.998308 3.539873 1.389196 4.769363 2.708531 3.271960 2.447006 4.620867 2.430443 0.000000 1.358503 4.479271 1.224551 8.315288 4.353938 2.392507 6.259578 2.518153 3.033914 1.518225 4.876078 5.430503 0.000000 6.982662 4.082177 7.269386 2.355279 2.404938 6.090210 2.410053 4.458964 3.697398 5.882601 2.849512 1.334753 6.672306 0.000000 7.161683 3.594284 7.743055 1.227286 2.836112 6.985414 1.386243 5.038746 4.273897 6.530077 2.492442 2.426695 7.104183 1.476623 0.000000 2.653190 3.019773 3.873334 6.098602 2.694261 3.398374 4.216928 1.097477 2.156865 2.165117 3.064190 3.682200 2.772210 4.681018 4.964192 0.000000 3.919106 4.155191 4.389486 6.055379 2.690027 2.731964 4.648074 1.098216 2.158337 2.158747 3.694606 3.049260 3.461421 4.158081 4.932404 1.753181 0.000000 4.266862 3.785969 3.667819 5.922426 2.066432 2.600841 4.397212 2.185530 1.096384 2.807604 3.302869 2.565719 3.396724 3.876239 4.724688 3.082388 2.545968 0.000000 3.132744 2.478090 3.046787 5.956603 2.065406 3.296039 3.928220 2.162505 1.096221 2.800743 2.568435 3.287623 2.690142 4.425221 4.748226 2.504017 3.067407 1.756771 0.000000 2.654537 5.322396 3.127215 8.340807 4.624386 2.101165 6.598583 2.179791 3.498209 1.095057 5.386588 5.345456 2.138685 6.542507 7.179200 2.514930 2.480571 3.805724 3.809570 0.000000 6.049981 4.433691 5.896404 4.445719 2.103816 4.267685 3.792654 3.279351 2.594303 4.416084 3.385629 1.085084 5.398330 2.100259 3.423819 3.954366 2.870812 2.313017 3.567910 5.117911 0.000000 3.868121 6.353606 2.655835 9.202846 5.249391 1.019529 7.556984 3.338945 3.890473 2.045587 6.299530 5.785767 2.618246 7.106844 8.000145 4.178634 3.632031 3.551613 4.112609 2.347592 5.253600 0.000000 4.404199 5.901724 3.687307 8.028048 4.330226 1.019373 6.651908 2.636797 3.211444 2.045022 5.556687 4.564940 3.294265 5.833726 6.873066 3.644283 2.488552 2.783992 3.849064 2.407966 3.901692 1.629506 0.000000 6.546218 2.496015 7.473989 2.539787 3.288988 7.397724 1.016154 5.228273 4.521626 6.635032 2.065643 3.724685 6.825959 3.332553 2.054321 4.810965 5.477353 5.282166 4.576572 7.275437 4.808717 8.351670 7.537159 0.000000 7.923920 5.165158 8.105697 2.630044 3.390352 6.679368 3.393490 5.254724 4.564786 6.622146 3.932542 2.117798 7.530402 1.083041 2.212006 5.563119 4.791503 4.570061 5.367013 7.235131 2.452136 7.677587 6.288539 4.235784 0.000000 0.980993 4.458322 2.387913 8.863347 5.274284 4.339340 6.616925 3.829115 4.246764 3.263030 5.281339 6.560825 1.949525 7.646787 7.723452 3.522486 4.848743 4.891571 3.576811 3.564097 6.794634 4.486921 5.208814 6.916250 8.624919 0.000000 1.4576470 0.2828496 0.2505425 -14.05671 -13.99484 -10.05390 -10.04326 -10.01601 -9.97210 -9.96366 -9.94898 -9.92239 -9.91821 -1.04615 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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|V|V|V|V -18.82116 -18.77256 -18.75793 -18.74336 -14.07460 -14.05671 -13.99484 -10.05390 -10.04326 -10.01601 -9.97210 -9.96366 -9.94898 -9.92239 -9.91821 -1.04615 -1.00983 -0.97657 -0.95849 -0.91924 -0.87138 -0.84627 -0.75268 -0.72148 -0.67469 -0.63807 -0.62079 -0.59007 -0.55752 -0.53471 -0.50928 -0.48379 -0.48016 -0.45453 -0.44346 -0.43332 -0.41894 -0.41309 -0.40840 -0.39941 -0.39459 -0.37928 -0.37339 -0.36056 -0.35769 -0.35616 -0.33439 -0.32712 -0.31585 -0.28946 -0.25332 -0.24890 -0.24051 -0.22018 -0.21483 -0.20436 -0.07123 -0.05448 -0.03833 0.03154 0.04155 0.05855 0.06331 0.07746 0.08172 0.09668 0.11182 0.11759 0.12139 0.12772 0.13785 0.14409 0.15171 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-0.17523 0.36361 -0.05351 0.01627 -0.39217 -0.53589 -0.14321 -0.37171 0.03880 0.18691 -0.08021 0.12975 -0.12681 -0.08951 0.03096 0.18582 -0.11826 0.17472 -0.21000 0.04529 -0.13347 -0.37803 -0.11902 0.29644 0.37062 0.32162 0.43375 -0.07788 -0.34922 0.05508 0.08374 0.04953 0.03962 0.07948 0.01967 0.01370 0.11614 -0.25473 0.05218 0.16805 -0.19769 0.12198 0.04699 0.05504 0.16014 0.18380 0.01499 -0.52208 0.28455 0.20925 -0.19085 0.18809 0.82352 0.47296 0.24884 -0.22328 -1.31136 -0.75868 -0.51283 -0.65219 0.19678 0.36548 0.09068 0.13815 -0.28511 0.37210 -0.10074 -0.79199 -0.03454 -0.02751 0.24186 0.33689 0.35004 -0.16430 -0.11362 -0.10655 0.05054 -0.05856 -0.27144 -0.17794 -0.33456 0.07483 0.08079 0.39101 -0.01066 -0.00748 0.00247 -0.00145 -0.05375 -0.05967 0.03619 -0.00573 -0.00245 -0.00282 0.00061 0.00436 -0.00106 -0.00295 -0.00064 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13228 0.85945 0.95080 0.86728 1.24712 1.00826 1.22420 0.47633 0.19293 0.43489 1.13246 0.85923 0.97113 0.84315 1.22913 1.11183 1.06323 0.37051 0.26722 0.38500 1.13250 0.85917 0.97726 0.83702 1.03108 1.30746 1.05459 0.32859 0.44442 0.23103 1.13246 0.85922 0.97245 0.83871 1.05510 1.32422 1.02299 0.20708 0.44500 0.36633 1.15912 0.83110 0.82607 0.67329 0.99045 0.96944 1.15844 0.08687 0.02710 0.41493 1.15942 0.83094 0.84501 0.82430 0.99251 0.91333 1.15231 0.21822 0.16560 0.45533 1.15915 0.83106 0.83425 0.70301 0.97721 1.01055 1.15470 0.05708 0.18875 0.45735 1.17425 0.81416 0.72781 0.61819 0.84802 0.94729 0.88934 0.03991 0.25201 0.11726 1.17421 0.81422 0.73330 0.65580 0.75832 0.99662 0.92366 0.00857 0.21585 0.10612 1.17429 0.81410 0.73298 0.59385 0.89962 0.82007 0.90554 0.10371 0.05831 0.11494 1.17440 0.81441 0.79202 0.11386 0.85853 0.87036 0.79990 0.10835 0.11838 0.15474 1.17437 0.81417 0.76997 0.39059 0.95157 0.88038 0.78182 0.00311 0.08319 0.22338 1.17458 0.81389 0.81074 0.20189 0.77349 0.85270 0.83744 0.17101 0.10913 0.11293 1.17427 0.81417 0.74739 0.53167 0.92494 0.92055 0.82070 0.01813 0.13067 0.24540 1.17445 0.81413 0.79446 0.21200 0.87635 0.89482 0.76152 0.05875 0.13566 0.15879 0.51155 0.21574 0.51793 0.25706 0.51254 0.23112 0.51240 0.21366 0.51908 0.21923 0.51774 0.22942 0.50788 0.20925 0.51103 0.22856 0.48522 0.15530 0.51005 0.22701 0.47576 0.13600 3.9191 -3.0198 -2.2628 5.4404 -107.3491 -76.3614 -91.4587 -1.0528 -11.7541 2.8957 -15.6260 15.3617 0.2644 -1.0528 -11.7541 2.8957 154.9403 -5.7625 -0.2313 13.2474 12.3200 -28.4976 -18.8386 3.5577 -3.2921 11.9638 -4971.9209 -683.1378 -237.1212 -12.8181 -200.5564 43.5890 3.8888 -3.7075 3.5696 -599.3991 -806.7993 -181.3588 23.1951 -3.5672 -9.2533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.397317 0.000000 2.323641 5.420777 0.000000 8.592139 4.682956 9.247003 0.000000 4.798563 2.355919 5.138139 4.133543 0.000000 3.681608 5.639423 2.767472 8.229065 4.286019 0.000000 6.394775 2.345141 7.178330 2.339328 2.366979 6.609991 0.000000 2.921299 3.470575 3.552841 6.335141 2.512372 2.517783 4.505337 0.000000 3.591107 2.806893 3.674612 5.616840 1.483958 3.000282 3.731187 1.541708 0.000000 2.416924 4.730186 2.479340 7.847615 3.879252 1.468518 6.006375 1.563948 2.562124 0.000000 5.038275 1.261625 5.793518 3.666201 1.420349 5.436049 1.402666 3.320039 2.486779 4.750715 0.000000 5.971332 3.613560 6.093098 3.648719 1.391678 4.687222 2.716849 3.329893 2.500323 4.611485 2.452460 0.000000 1.392159 4.723895 1.251687 8.543901 4.487524 2.444533 6.466440 2.543889 3.063755 1.531609 5.090502 5.490019 0.000000 7.153126 4.144912 7.427603 2.438991 2.432130 6.034262 2.413695 4.542019 3.782093 5.914603 2.883312 1.374416 6.792292 0.000000 7.415777 3.693935 7.996658 1.264013 2.872413 6.986594 1.432951 5.117681 4.355909 6.612081 2.551743 2.459501 7.305002 1.461629 0.000000 2.589430 3.056073 3.928360 6.344966 2.862389 3.459622 4.373770 1.103852 2.189313 2.199231 3.195331 3.872649 2.777551 4.910421 5.194990 0.000000 3.899907 4.082992 4.460523 6.084537 2.690150 2.752164 4.583559 1.106399 2.177727 2.164577 3.644334 3.062763 3.476692 4.177789 4.918872 1.793861 0.000000 4.153070 3.797366 3.600905 6.083119 2.114435 2.540482 4.449224 2.168156 1.104353 2.688365 3.346915 2.628397 3.274401 3.984265 4.830170 3.085269 2.572123 0.000000 3.178145 2.418591 3.295714 6.034973 2.094081 3.518798 3.925486 2.186396 1.102986 2.917146 2.560254 3.329963 2.835214 4.492062 4.811970 2.471767 3.089904 1.800804 0.000000 2.606586 5.372042 3.157010 8.414334 4.658478 2.152857 6.628441 2.160567 3.493044 1.111426 5.434548 5.332104 2.124739 6.558065 7.222007 2.460862 2.458280 3.717955 3.873849 0.000000 6.062327 4.456282 5.873843 4.584123 2.102733 4.096490 3.808529 3.326212 2.629187 4.335341 3.404061 1.093990 5.358757 2.161862 3.468499 4.118590 2.920493 2.343511 3.600712 5.063763 0.000000 3.818434 6.050033 2.265555 8.863684 4.835992 1.024995 7.174267 3.270790 3.462350 2.104291 5.945756 5.306097 2.440652 6.674022 7.608652 4.148930 3.687852 2.872487 3.739375 2.835659 4.712985 0.000000 4.420370 6.420240 3.638382 8.642913 4.910239 1.020363 7.198290 3.098826 3.779109 2.117472 6.117911 5.101689 3.275448 6.384215 7.436673 4.020197 2.997544 3.302759 4.434480 2.358732 4.388174 1.716933 0.000000 6.825905 2.537612 7.790154 2.528714 3.286176 7.459982 1.025178 5.248872 4.539226 6.739448 2.062188 3.741996 7.067736 3.342252 2.099098 4.945695 5.402688 5.333871 4.562372 7.316731 4.833311 8.001233 8.081650 0.000000 8.074631 5.234940 8.221364 2.735326 3.420929 6.577691 3.410613 5.344095 4.655081 6.629605 3.973333 2.154944 7.619079 1.090041 2.198151 5.803223 4.830410 4.682154 5.442771 7.237470 2.521955 7.229386 6.802434 4.259831 0.000000 0.995271 4.753044 2.418048 9.183901 5.438617 4.409443 6.915149 3.816690 4.246164 3.291202 5.550295 6.679793 1.970355 7.846101 8.025270 3.469860 4.841689 4.772510 3.617820 3.532112 6.811560 4.353893 5.199735 7.262000 8.801682 0.000000 1.4360625 0.2697835 0.2400043 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5673 LenP2D= 19194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.247417240892 -774.849761315220 0.397655925671 -775.538120739793 -0.688359424573 -775.641515457049 -0.103394717255 -775.674355442006 -0.032839984958 -775.680832360005 -0.006476917998 -775.681598522986 -0.000766162982 -775.681648626637 -0.000050103651 -775.681656635923 -0.000008009285 -775.681549209015 0.000107426907 -775.681548180506 0.000001028509 -775.681549653810 -0.000001473304 -775.681549650518 0.000000003292 -775.681549683021 -0.000000032503 -775.681549686360 -0.000000003339 -775.681549686415 -0.000000000055 -775.681549686425 -0.000000000010 -775.681549686444 -0.000000000019 -775.681549686 18 7.732187538218e+02 -3.820655945545e+03 1.269264284218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54187594e+00 -1.18807289e+00 -8.90252273e-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 25 26 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008800600 0.013413966 -0.025801868 0.025834121 0.030927834 0.002113360 0.020527642 -0.000707603 0.033270160 -0.055418172 0.017952936 -0.007715130 -0.025789234 0.003226146 -0.000998973 0.001215454 -0.012919330 0.000081878 0.007217488 0.003724426 0.000771577 -0.000140057 0.002914529 -0.009075460 0.017241091 0.001911153 0.009007071 -0.000514671 -0.002631537 0.007291865 -0.012566591 -0.018082035 -0.001443033 0.027325845 -0.009600460 0.002633691 -0.010169641 -0.009417313 -0.011225534 -0.023208722 0.012979966 -0.003775005 0.025147873 -0.043493071 0.004955042 0.000795012 0.004965951 -0.001280266 -0.001291392 -0.006844848 -0.002932017 0.003917165 -0.003734821 0.000854040 0.001625340 0.004690699 0.001750180 0.000070212 0.008727549 -0.014684641 0.006646475 -0.004089512 0.001563300 0.009697235 0.000561966 0.010869294 -0.008715171 -0.008812533 -0.002295431 -0.000216698 0.008124486 -0.000246262 -0.004435649 -0.001920874 -0.000214895 0.004005645 0.008132329 0.006527056 0.055418172 0.013858965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.702900771536 -775.702980848724 -0.000080077188 -775.702978250119 0.000002598605 -775.702981533015 -0.000003282896 -775.702904088870 0.000077444145 -775.702904038131 0.000000050739 -775.702904291544 -0.000000253412 -775.702904393828 -0.000000102284 -775.702904433039 -0.000000039211 -775.702904433643 -0.000000000605 -775.702904433757 -0.000000000114 -775.702904433786 -0.000000000029 -775.702904434 12 7.722607390549e+02 -3.788198957886e+03 1.253691400117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 V V V V -18.831688 -18.790141 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0.479328 0.494439 0.518654 0.532669 0.554668 0.560111 0.588385 0.599271 0.614524 0.626488 0.635042 0.650012 0.677938 0.707909 0.728848 0.734285 0.759404 0.767114 0.773114 0.793495 0.798672 0.811704 0.816240 0.825732 0.836284 0.868646 0.892133 0.902411 0.933608 0.948251 0.954150 0.977378 0.996664 1.005986 1.024299 1.050743 1.080905 1.133110 1.143981 1.157701 1.218534 1.233687 1.274775 1.369317 1.392735 1.420741 1.471519 1.606011 1.660043 1.674559 1.695374 22.291907 22.371856 22.389488 22.488536 22.523974 22.581244 22.635510 22.663354 31.443683 31.461367 31.466812 41.439926 41.509069 41.536577 41.555623 29.115964 29.117079 29.117568 29.117524 22.045235 22.043737 22.049499 15.957048 15.958971 15.958139 15.956161 15.959259 15.957649 15.954043 15.956886 2.511023 2.256152 2.843179 2.549617 2.204118 2.177259 1.781890 1.658083 1.693740 1.722928 1.624060 1.796131 1.784698 1.719720 1.453935 1.393163 1.362188 1.355687 1.463317 1.509856 2.039699 1.398545 1.697732 1.545442 1.603853 1.738581 1.747600 1.874924 1.942994 2.036060 1.711779 1.745457 1.249999 1.404357 2.392177 2.399024 2.165605 2.371853 1.822283 2.412704 1.704195 1.838255 2.298946 2.224577 1.564863 1.447956 2.134325 1.501698 1.327078 1.363006 1.655255 1.521747 1.500298 1.835178 1.543258 1.676472 1.839563 1.807085 1.574488 1.689922 1.259070 1.673936 1.832546 1.528271 1.905246 1.373169 2.076691 1.536770 1.617984 1.586512 1.899823 1.749095 1.674762 1.917489 1.725113 1.327846 2.103680 2.079261 1.720894 2.081736 2.013352 1.962739 2.010845 1.915982 2.074225 2.035207 2.278073 1.848597 2.001867 2.486661 2.756048 2.605771 2.101312 3.381199 2.106421 2.814147 2.420851 2.400647 2.338684 2.162990 2.261786 2.338773 2.143916 2.437997 2.537637 2.407187 2.464445 2.864823 2.658931 2.635876 2.632096 2.702532 2.806127 2.722371 2.782060 2.743764 2.938696 2.807887 2.889821 2.799813 2.903067 3.039124 2.931650 3.021505 2.817547 2.978119 2.825191 2.698835 2.660295 2.823750 2.849212 2.870348 2.931335 3.013585 3.334696 3.480738 3.390986 3.434924 4.836044 5.174205 5.139911 5.181855 57.402779 57.405169 57.399388 57.394894 57.409576 57.396272 57.377894 57.393578 80.074627 80.073290 80.075009 105.853531 105.842310 105.844924 105.843338 7.722607390549D+02 PT2296.900S Wed Jul 5 08:05:36 2017 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 25 26 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.393535 -0.232897 -0.203126 -0.223572 -0.136808 -0.556971 -0.373121 -0.428240 -0.386662 -0.217408 0.195045 -0.072552 0.142189 -0.327899 0.119069 0.272718 0.225009 0.256341 0.273942 0.261696 0.252844 0.282869 0.260417 0.359474 0.262944 0.388233 0.00000 -14.05498 -13.99464 -10.05785 -10.05171 -10.01924 -9.98052 -9.97373 -9.95124 -9.92539 -9.91919 -1.03960 -0.99199 -0.96008 -0.95492 -0.90680 -0.85602 -0.83154 -0.74397 -0.71679 -0.66977 -0.63679 -0.61235 -0.58207 -0.55075 -0.52424 -0.50720 -0.49006 -0.46718 -0.45281 -0.44133 -0.43304 -0.42814 -0.40916 -0.40114 -0.39831 -0.39473 -0.37248 -0.36770 -0.36083 -0.35532 -0.34921 -0.33847 -0.32736 -0.31045 -0.29720 -0.25650 -0.24672 -0.24437 -0.21898 -0.21456 -0.20172 -0.08195 -0.07236 -0.04071 0.01917 0.04147 0.05259 0.06224 0.07697 0.08214 0.09372 0.10270 0.10831 0.11607 0.12382 0.12985 0.14325 0.15072 0.16392 0.16817 0.17151 0.17607 0.18288 0.19393 0.20870 0.22963 0.23735 0.24992 0.25561 0.27473 0.28167 0.29802 0.30168 0.30976 0.31168 0.31770 0.33334 0.34266 0.35146 0.35587 0.35965 0.38270 0.39274 0.39497 0.40694 0.42851 0.43987 0.44724 0.45015 0.45336 0.46461 0.47933 0.49444 0.51865 0.53267 0.55467 0.56011 0.58839 0.59927 0.61452 0.62649 0.63504 0.65001 0.67794 0.70791 0.72885 0.73428 0.75940 0.76711 0.77311 0.79350 0.79867 0.81170 0.81624 0.82573 0.83628 0.86865 0.89213 0.90241 0.93361 0.94825 0.95415 0.97738 0.99666 1.00599 1.02430 1.05074 1.08090 1.13311 1.14398 1.15770 1.21853 1.23369 1.27478 1.36932 1.39274 1.42074 1.47152 1.60601 1.66004 1.67456 1.69537 22.29191 22.37186 22.38949 22.48854 22.52397 22.58124 22.63551 22.66335 31.44368 31.46137 31.46681 41.43993 41.50907 41.53658 41.55562 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|V|V|V|V -18.83169 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H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13236 0.85938 0.95441 0.88651 1.23779 1.00347 1.20687 0.47029 0.21369 0.43700 1.13252 0.85919 0.97316 0.85730 1.21782 1.09492 1.06832 0.38060 0.27825 0.39697 1.13255 0.85915 0.97727 0.85386 1.04362 1.28644 1.04353 0.33744 0.45308 0.25013 1.13254 0.85916 0.97590 0.85577 1.03209 1.31261 1.02653 0.22385 0.45159 0.37746 1.15919 0.83107 0.82751 0.69623 0.97927 0.96801 1.14213 0.11247 0.02283 0.41454 1.15921 0.83130 0.82023 0.77571 1.19535 0.91638 0.99089 0.54421 0.18427 0.23190 1.15921 0.83105 0.83288 0.72837 0.96745 1.00074 1.14394 0.07494 0.19966 0.46262 1.17432 0.81418 0.72933 0.61569 0.83689 0.94216 0.87601 0.04959 0.21046 0.11608 1.17429 0.81422 0.73315 0.66542 0.72947 0.99574 0.91971 0.01419 0.19906 0.12305 1.17435 0.81413 0.73060 0.60260 0.88570 0.80214 0.90779 0.08860 0.04543 0.13199 1.17445 0.81443 0.79299 0.12887 0.85376 0.85999 0.79205 0.10656 0.10285 0.16111 1.17443 0.81421 0.77114 0.42901 0.94367 0.87181 0.76658 0.01612 0.07443 0.22088 1.17469 0.81391 0.81093 0.24409 0.76901 0.83139 0.81892 0.16188 0.11007 0.11414 1.17428 0.81423 0.74665 0.53031 0.90551 0.92253 0.82387 -0.00001 0.12578 0.25724 1.17456 0.81414 0.79532 0.23368 0.85949 0.87414 0.75308 0.05229 0.12706 0.16741 0.50918 0.22818 0.51339 0.26426 0.50785 0.24098 0.50917 0.22656 0.51047 0.22106 0.51233 0.22931 0.48861 0.19337 0.50077 0.21377 0.48203 0.15903 0.50707 0.23694 0.47034 0.14014 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 25 26 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.401763 -0.259029 -0.237059 -0.247503 -0.153252 -0.649451 -0.400855 -0.364725 -0.368292 -0.183333 0.212951 -0.082272 0.150973 -0.300386 0.148834 0.262639 0.222344 0.251169 0.264269 0.268468 0.258352 0.318019 0.285459 0.358935 0.255988 0.389520 0.00000 1.95267671e+00 -1.14429500e+00 -5.01667533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9632 -2.9085 -1.2751 5.8923 -108.4986 -78.9899 -89.1477 -0.0425 -8.3868 1.8542 -16.2865 13.2221 3.0644 -0.0425 -8.3868 1.8542 160.9627 -1.9492 2.6356 16.7112 19.9510 -17.1709 -7.8819 1.2903 0.1585 9.3880 -5360.0867 -714.1338 -239.8073 30.0730 -155.9372 48.4113 8.2763 12.3583 4.4996 -620.8367 -815.8212 -172.3163 13.2345 8.0030 -20.7433 0 -775.7029044 8.995E-9 5.441E-5 -12.1086264,9.8303398,2.2782866,-0.0316235,-6.2353726,1.3785781 C01 [X(C8H11N3O4)] 1.9526767 -1.144295 -0.5016675 @ -0.000000446 -0.000104502 0.000071381 -0.000032137 -0.000082059 -0.000007163 0.000002710 -0.000016665 0.000051363 0.000091813 -0.000000811 0.000020221 0.000098529 -0.000074493 -0.000004620 0.000136626 0.000019595 -0.000012875 0.000019398 -0.000049143 0.000001522 0.000090984 -0.000044595 0.000073200 -0.000142005 -0.000004700 -0.000054573 -0.000118012 -0.000077384 -0.000009981 0.000008366 0.000172197 0.000011953 0.000017475 0.000062184 0.000004492 0.000034217 0.000128242 -0.000093035 0.000014741 -0.000031581 0.000009066 -0.000152347 0.000025136 -0.000025878 -0.000014485 0.000000619 -0.000017469 -0.000053892 0.000022242 -0.000035640 0.000049364 0.000020164 0.000005852 0.000017534 0.000001826 0.000026393 0.000011528 -0.000001024 0.000008200 0.000000490 -0.000008199 -0.000002671 -0.000037263 0.000002620 -0.000024792 -0.000028540 0.000015782 0.000013762 -0.000001711 0.000016822 -0.000000407 -0.000008855 0.000005594 0.000001024 -0.000004080 0.000002134 -0.000009324 202.10329999999993 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000129661 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17315.inp" -scrdir="/scratch/" chk=000129661-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 000129661 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 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 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| 0.000175 0.000058 0.009443 0.003567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.696804e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.5439320536 172 404 172 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 26 26 26 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 0 0 202.10329999999993 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.397317 0.000000 2.323641 5.420777 0.000000 8.592139 4.682956 9.247003 0.000000 4.798564 2.355920 5.138139 4.133543 0.000000 3.681608 5.639423 2.767472 8.229064 4.286019 0.000000 6.394776 2.345142 7.178330 2.339327 2.366979 6.609991 0.000000 2.921299 3.470575 3.552840 6.335141 2.512372 2.517783 4.505337 0.000000 3.591108 2.806892 3.674612 5.616839 1.483957 3.000282 3.731186 1.541708 0.000000 2.416925 4.730186 2.479340 7.847614 3.879252 1.468517 6.006375 1.563948 2.562124 0.000000 5.038275 1.261626 5.793517 3.666201 1.420348 5.436048 1.402667 3.320039 2.486778 4.750715 0.000000 5.971333 3.613561 6.093097 3.648719 1.391679 4.687221 2.716850 3.329894 2.500323 4.611485 2.452460 0.000000 1.392160 4.723895 1.251686 8.543901 4.487524 2.444533 6.466441 2.543888 3.063756 1.531609 5.090502 5.490019 0.000000 7.153126 4.144913 7.427602 2.438991 2.432130 6.034262 2.413694 4.542020 3.782093 5.914603 2.883312 1.374415 6.792292 0.000000 7.415777 3.693935 7.996657 1.264013 2.872412 6.986594 1.432950 5.117681 4.355908 6.612081 2.551742 2.459501 7.305002 1.461629 0.000000 2.589430 3.056073 3.928360 6.344966 2.862388 3.459622 4.373770 1.103852 2.189313 2.199231 3.195331 3.872649 2.777552 4.910421 5.194990 0.000000 3.899906 4.082991 4.460522 6.084537 2.690150 2.752162 4.583559 1.106398 2.177726 2.164576 3.644333 3.062763 3.476691 4.177789 4.918871 1.793860 0.000000 4.153070 3.797367 3.600905 6.083119 2.114436 2.540481 4.449225 2.168157 1.104354 2.688364 3.346915 2.628397 3.274401 3.984265 4.830169 3.085269 2.572122 0.000000 3.178145 2.418591 3.295714 6.034973 2.094081 3.518799 3.925487 2.186397 1.102987 2.917147 2.560253 3.329963 2.835215 4.492063 4.811970 2.471768 3.089904 1.800805 0.000000 2.606586 5.372042 3.157010 8.414333 4.658477 2.152857 6.628442 2.160566 3.493044 1.111426 5.434548 5.332104 2.124739 6.558065 7.222006 2.460862 2.458279 3.717955 3.873850 0.000000 6.062327 4.456283 5.873842 4.584123 2.102733 4.096490 3.808529 3.326213 2.629187 4.335341 3.404061 1.093990 5.358757 2.161862 3.468499 4.118591 2.920493 2.343512 3.600713 5.063763 0.000000 3.818433 6.050033 2.265555 8.863683 4.835991 1.024995 7.174267 3.270790 3.462350 2.104290 5.945755 5.306097 2.440651 6.674022 7.608651 4.148930 3.687851 2.872486 3.739376 2.835659 4.712985 0.000000 4.420370 6.420240 3.638381 8.642913 4.910239 1.020362 7.198291 3.098826 3.779110 2.117472 6.117911 5.101689 3.275448 6.384216 7.436673 4.020197 2.997544 3.302759 4.434480 2.358731 4.388174 1.716932 0.000000 6.825905 2.537613 7.790154 2.528714 3.286176 7.459981 1.025178 5.248872 4.539226 6.739448 2.062188 3.741996 7.067736 3.342252 2.099098 4.945695 5.402688 5.333871 4.562372 7.316731 4.833312 8.001233 8.081650 0.000000 8.074631 5.234940 8.221363 2.735326 3.420928 6.577690 3.410612 5.344095 4.655080 6.629604 3.973333 2.154943 7.619079 1.090041 2.198151 5.803223 4.830410 4.682154 5.442771 7.237469 2.521954 7.229385 6.802434 4.259831 0.000000 0.995270 4.753043 2.418048 9.183900 5.438617 4.409443 6.915150 3.816690 4.246163 3.291202 5.550295 6.679793 1.970355 7.846101 8.025269 3.469860 4.841687 4.772510 3.617819 3.532113 6.811560 4.353892 5.199734 7.262000 8.801681 0.000000 C8H11N3O4 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 0 0 202.10329999999993 AuxInfo=1/0/N:8,14,9,12,10,15,13,11,6,7,5,4,1,3,2/CRV:2.3,4.3,6.3,7.3,8.3,12.1,14.1,15.1/rA:26OO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s8;s6s8;s2s5s7;s5;s1s3s10;s12;s4s7s14;s8;s8;s9;s9;s10;s12;s6;s6;s7;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4360625 0.2697835 0.2400043 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= 6328 NPrTT= 32733 LenC2= 5673 LenP2D= 19194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.15D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.274040139194 -775.343581926947 -0.069541787753 -775.473517786839 -0.129935859892 -774.547695120862 0.925822665977 -775.639770129132 -1.092075008270 -775.662627679752 -0.022857550620 -775.699897541849 -0.037269862097 -775.702573689416 -0.002676147567 -775.702929823048 -0.000356133632 -775.702944561423 -0.000014738375 -775.702948180304 -0.000003618881 -775.702899943066 0.000048237238 -775.702899762481 0.000000180585 -775.702900172521 -0.000000410041 -775.702900266698 -0.000000094177 -775.702900302640 -0.000000035941 -775.702900305461 -0.000000002821 -775.702900305584 -0.000000000123 -775.702900305606 -0.000000000023 -775.702900305612 -0.000000000005 -775.702900306 20 7.722607534241e+02 -3.788199023519e+03 1.253691437735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.54D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 2.07D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 8.30D-01 8.35D-02. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 6.44D-04 3.03D-03. 59 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 1.19D-07 2.63D-05. 11 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.62D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.60D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.837 -6.521 119.458 11.591 1.844 75.920 308.227 -21.626 224.867 40.047 10.301 138.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1201.400S Wed Jul 5 08:11:04 2017 -18.83169 -18.79014 -18.75545 -18.74525 -14.07773 -14.05498 -13.99464 -10.05785 -10.05171 -10.01924 -9.98052 -9.97373 -9.95125 -9.92539 -9.91919 -1.03959 -0.99199 -0.96008 -0.95492 -0.90680 -0.85602 -0.83154 -0.74397 -0.71679 -0.66977 -0.63679 -0.61235 -0.58207 -0.55075 -0.52424 -0.50720 -0.49006 -0.46718 -0.45281 -0.44133 -0.43304 -0.42814 -0.40916 -0.40114 -0.39831 -0.39473 -0.37248 -0.36770 -0.36083 -0.35532 -0.34921 -0.33847 -0.32736 -0.31045 -0.29720 -0.25650 -0.24672 -0.24437 -0.21898 -0.21456 -0.20172 -0.08195 -0.07236 -0.04071 0.01917 0.04148 0.05259 0.06224 0.07697 0.08214 0.09372 0.10270 0.10831 0.11607 0.12382 0.12984 0.14325 0.15072 0.16392 0.16818 0.17151 0.17607 0.18288 0.19393 0.20870 0.22963 0.23735 0.24992 0.25561 0.27472 0.28167 0.29801 0.30167 0.30976 0.31169 0.31770 0.33334 0.34266 0.35146 0.35587 0.35965 0.38270 0.39274 0.39497 0.40694 0.42851 0.43988 0.44724 0.45016 0.45336 0.46461 0.47933 0.49444 0.51865 0.53267 0.55467 0.56011 0.58839 0.59927 0.61453 0.62649 0.63504 0.65001 0.67794 0.70791 0.72885 0.73428 0.75940 0.76711 0.77312 0.79349 0.79868 0.81171 0.81624 0.82574 0.83628 0.86865 0.89213 0.90241 0.93361 0.94825 0.95415 0.97738 0.99666 1.00598 1.02430 1.05074 1.08090 1.13311 1.14398 1.15770 1.21853 1.23369 1.27478 1.36931 1.39273 1.42074 1.47152 1.60601 1.66004 1.67456 1.69537 22.29191 22.37186 22.38949 22.48854 22.52397 22.58124 22.63551 22.66336 31.44368 31.46137 31.46681 41.43993 41.50907 41.53658 41.55562 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 25 26 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.401770 -0.259028 -0.237062 -0.247499 -0.153242 -0.649460 -0.400834 -0.364725 -0.368320 -0.183307 0.212919 -0.082262 0.150983 -0.300375 0.148819 0.262643 0.222346 0.251180 0.264273 0.268460 0.258345 0.318018 0.285458 0.358935 0.255987 0.389519 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 15 O O O O N N N C C C C C C C C -0.012251 -0.259028 -0.237062 -0.247499 -0.153242 -0.045984 -0.041899 0.120264 0.147132 0.085153 0.212919 0.176083 0.150983 -0.044388 0.148819 0.00000 -1.97089587e+00 -1.11601063e+00 4.94120707e-01 1.63836779e+02 -6.52072546e+00 1.19457660e+02 1.15909108e+01 1.84406409e+00 7.59196882e+01 -8.9057 -0.0010 -0.0005 0.0004 3.3951 10.2141 19.9239 30.7952 40.1288 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 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|A|A|A|A|A|A 19.2300 30.7835 40.1111 55.0658 76.4190 152.2850 153.8661 173.0321 203.2411 257.8327 312.7152 333.4210 340.9521 372.0200 415.7750 420.3936 480.2523 515.6343 522.4188 569.5323 592.8475 608.6666 644.3218 684.6667 702.4258 710.7685 741.0706 767.2899 772.3430 786.2788 805.8118 830.2036 929.5049 942.3487 948.4527 1002.1852 1045.1697 1057.6517 1084.4487 1130.9254 1171.7382 1182.4420 1204.5487 1211.3503 1224.5992 1272.2502 1283.3816 1307.4983 1329.4255 1348.3310 1368.5007 1372.8640 1381.6090 1422.0568 1457.0513 1474.8508 1601.1066 1615.0643 1645.9237 1663.4650 1666.0298 2955.0714 3006.4678 3024.7755 3075.7563 3098.7966 3163.1402 3216.2283 3477.6716 3520.9697 3525.2345 3621.4741 6.1112 6.1011 8.5003 5.9460 5.4384 5.4319 4.2543 8.1841 1.1661 2.9620 3.0379 5.2007 3.3838 8.7089 4.7120 3.3430 4.2065 5.8571 2.9612 4.1533 4.1606 1.3383 1.5623 2.8784 2.3733 4.4123 5.3248 1.8611 1.7416 2.3842 1.9183 3.6302 2.6615 3.2338 1.3052 2.0786 2.8240 2.0669 2.4654 1.4521 5.4935 1.7061 1.6494 1.9321 1.4056 1.5803 1.3740 2.3896 1.5659 1.4004 1.4029 1.7066 1.7796 3.2741 1.1010 1.1098 5.4483 1.4917 9.4877 3.1944 4.8155 1.0824 1.0627 1.0591 1.1004 1.1060 1.0918 1.0970 1.0474 1.0643 1.0769 1.0974 0.0013 0.0034 0.0081 0.0106 0.0187 0.0742 0.0593 0.1444 0.0284 0.1160 0.1750 0.3406 0.2318 0.7101 0.4799 0.3481 0.5716 0.9175 0.4762 0.7937 0.8616 0.2921 0.3821 0.7950 0.6899 1.3133 1.7229 0.6456 0.6121 0.8684 0.7339 1.4742 1.3548 1.6919 0.6917 1.2300 1.8176 1.3622 1.7083 1.0943 4.4439 1.4054 1.4100 1.6704 1.2419 1.5071 1.3334 2.4069 1.6305 1.5000 1.5480 1.8951 2.0014 3.9010 1.3772 1.4223 8.2291 2.2925 15.1436 5.2079 7.8751 5.5691 5.6592 5.7091 6.1332 6.2572 6.4362 6.6860 7.4634 7.7742 7.8854 8.4798 0.7668 1.3176 1.5963 1.9767 0.1617 0.3846 1.0860 4.9732 25.0313 3.8088 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