Gaussian 09 GINC-KIMIK2074 CBGUSER 000263666 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12936.inp" -scrdir="/scratch/" chk=000263666.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 3 3 4 5 6 7 12 8 13 10 11 9 14 9 15 16 17 18 19 20 21 1.2132 1.494 1.4024 1.4048 1.5092 1.3972 1.0912 1.3965 1.0943 1.4906 1.3317 1.3994 1.0887 1.3988 1.0889 1.0898 1.103 1.0992 1.0982 1.0808 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 2 2 2 7 2 2 8 3 3 10 4 4 9 5 5 9 7 7 8 6 6 6 17 17 18 6 6 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 5 5 2 6 6 7 12 12 8 13 13 10 11 11 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 20 21 21 122.0633 118.2197 119.7167 121.8025 120.8706 117.3227 119.9882 120.2773 119.7344 120.1795 119.1308 120.6897 113.628 121.1972 125.1499 120.0992 119.929 119.9717 119.8942 119.9813 120.1245 120.1221 119.9246 119.9533 110.5912 111.7936 112.4925 107.2387 107.0236 107.4273 123.3423 123.6438 113.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 12 12 2 2 13 13 3 3 3 11 11 11 3 3 10 10 4 4 14 14 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 1 6 1 6 7 12 7 12 8 13 8 13 10 11 10 11 9 14 9 14 9 15 9 15 17 18 19 17 18 19 20 21 20 21 8 16 8 16 7 16 7 16 -176.8338 2.4261 2.9699 -177.7701 179.8279 -0.2668 0.027 179.9323 -179.8861 0.0783 -0.0776 179.8868 79.0435 -99.2305 -100.2237 81.5023 0.0324 179.9858 -179.8733 0.08 0.0684 -179.9465 -179.8955 0.0896 -61.2773 58.14 179.115 116.9169 -123.6657 -2.6907 177.88 -1.2679 -0.1859 -179.3338 -0.0419 179.9577 -179.9952 0.0044 -0.0086 179.9918 -179.9937 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3583 LenP2D= 12826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.38D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00887 0.01476 0.01607 0.01776 0.02027 0.02075 0.02084 0.02100 0.02107 0.02111 0.02120 0.02192 0.03091 0.03278 0.04106 0.07207 0.07465 0.13197 0.15432 0.15966 0.15999 0.16000 0.16001 0.16010 0.16035 0.16043 0.16062 0.21991 0.21996 0.22626 0.23367 0.24293 0.25068 0.25445 0.28588 0.31692 0.33326 0.33479 0.33751 0.33924 0.34319 0.34601 0.34849 0.34951 0.34983 0.35864 0.36186 0.38042 0.41513 0.42241 0.45508 0.45629 0.45863 0.48231 0.59045 0.75956 RFO step: Lambda=-2.80240918D-07. 1 2 3 0.00163153 0.00000147 0.00000000 0.00000105 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.40550 2.84453 2.68597 2.68756 2.85233 2.66934 2.06847 2.66161 2.06943 2.86339 2.57961 2.67202 2.07038 2.67730 2.07023 2.07090 2.08683 2.09091 2.08379 2.07238 2.06899 2.14486 2.05739 2.07894 2.09032 2.07742 2.11543 2.09924 2.09114 2.09233 2.10353 2.06404 2.11559 2.01655 2.11668 2.14499 2.09745 2.09092 2.09479 2.09494 2.09389 2.09434 2.09195 2.09535 2.09585 1.91990 1.93397 1.94575 1.85465 1.90950 1.89766 2.11101 2.13314 2.03829 -2.61715 0.53131 0.45586 -2.67886 3.08527 -0.02332 0.01306 -3.09552 -3.10199 0.03321 -0.02631 3.10889 0.44623 -2.59144 -2.70219 0.54333 0.00749 -3.12718 3.11606 -0.01861 0.01892 -3.12805 -3.11609 0.02013 -0.90395 1.14165 -3.02542 2.13185 -2.10573 0.01038 3.04926 -0.04941 0.01937 -3.07930 -0.01510 3.13574 3.11956 -0.01278 0.00193 3.13427 -3.13429 -0.00195 -0.00004 -0.00005 0.00002 -0.00015 -0.00006 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00007 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00009 -0.00006 -0.00014 0.00009 0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00006 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00003 -0.00003 -0.00010 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00008 -0.00007 -0.00004 0.00006 -0.00001 0.00012 -0.00034 0.00022 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00022 0.00010 0.00010 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00013 0.00005 0.00007 0.00008 -0.00006 -0.00001 -0.00005 -0.00005 0.00009 -0.00127 -0.00060 -0.00112 -0.00045 0.00006 0.00005 -0.00010 -0.00010 -0.00001 0.00004 0.00013 0.00017 0.00135 0.00159 0.00068 0.00093 0.00000 0.00006 0.00000 0.00006 -0.00007 -0.00002 -0.00011 -0.00007 -0.00008 -0.00003 0.00004 -0.00033 -0.00029 -0.00022 -0.00037 -0.00019 -0.00008 0.00010 0.00007 0.00008 0.00000 0.00002 -0.00003 -0.00004 -0.00008 -0.00009 -0.00010 -0.00011 0.00008 -0.00034 0.00006 -0.00009 -0.00010 0.00008 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00012 -0.00004 -0.00003 -0.00008 -0.00014 0.00000 -0.00017 -0.00009 -0.00045 0.00025 0.00020 -0.00030 0.00041 -0.00011 -0.00008 -0.00006 0.00015 -0.00014 0.00028 -0.00014 -0.00015 -0.00001 0.00013 -0.00008 0.00012 -0.00004 0.00002 0.00002 -0.00004 0.00009 -0.00002 -0.00006 -0.00017 -0.00009 0.00029 0.00009 -0.00008 -0.00005 -0.00006 -0.00029 0.00034 -0.00247 -0.00181 -0.00243 -0.00177 -0.00015 -0.00044 -0.00019 -0.00049 0.00013 0.00013 0.00014 0.00015 0.00070 0.00099 0.00004 0.00034 0.00000 0.00017 0.00029 0.00046 0.00010 0.00018 0.00009 0.00017 -0.00041 -0.00046 -0.00039 -0.00073 -0.00077 -0.00070 -0.00055 -0.00049 -0.00022 -0.00015 0.00024 0.00028 0.00007 0.00011 -0.00029 -0.00033 -0.00037 -0.00041 -0.00005 -0.00005 0.00011 -0.00036 -0.00004 -0.00012 -0.00013 0.00007 -0.00003 0.00001 -0.00003 -0.00008 -0.00006 -0.00015 -0.00007 -0.00005 -0.00011 -0.00017 -0.00003 -0.00025 -0.00016 -0.00049 0.00032 0.00018 -0.00018 0.00006 0.00011 -0.00007 -0.00010 0.00017 -0.00015 0.00028 -0.00013 -0.00037 0.00009 0.00023 -0.00009 0.00015 -0.00006 0.00003 0.00004 -0.00007 0.00010 -0.00003 -0.00007 -0.00030 -0.00004 0.00037 0.00017 -0.00015 -0.00006 -0.00011 -0.00033 0.00043 -0.00374 -0.00241 -0.00355 -0.00222 -0.00009 -0.00039 -0.00028 -0.00058 0.00012 0.00017 0.00027 0.00032 0.00204 0.00259 0.00072 0.00127 0.00000 0.00023 0.00029 0.00053 0.00003 0.00015 -0.00002 0.00010 -0.00049 -0.00050 -0.00035 -0.00106 -0.00106 -0.00092 -0.00092 -0.00068 -0.00030 -0.00006 0.00031 0.00036 0.00008 0.00012 -0.00032 -0.00037 -0.00045 -0.00050 2.40544 2.84448 2.68608 2.68720 2.85229 2.66923 2.06834 2.66167 2.06940 2.86340 2.57958 2.67193 2.07033 2.67715 2.07017 2.07085 2.08672 2.09074 2.08376 2.07213 2.06883 2.14437 2.05771 2.07912 2.09014 2.07748 2.11554 2.09918 2.09104 2.09250 2.10339 2.06432 2.11546 2.01617 2.11677 2.14523 2.09736 2.09107 2.09473 2.09497 2.09393 2.09428 2.09205 2.09531 2.09578 1.91960 1.93393 1.94612 1.85482 1.90935 1.89759 2.11091 2.13280 2.03872 -2.62089 0.52890 0.45231 -2.68108 3.08518 -0.02371 0.01278 -3.09611 -3.10187 0.03338 -0.02603 3.10921 0.44827 -2.58886 -2.70146 0.54460 0.00749 -3.12695 3.11635 -0.01809 0.01895 -3.12789 -3.11611 0.02023 -0.90445 1.14116 -3.02577 2.13079 -2.10679 0.00946 3.04834 -0.05009 0.01908 -3.07935 -0.01479 3.13610 3.11963 -0.01266 0.00161 3.13389 -3.13474 -0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000037 0.006309 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.326883e-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 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 3 3 4 5 6 7 12 8 13 10 11 9 14 9 15 16 17 18 19 20 21 1.2729 1.5053 1.4214 1.4222 1.5094 1.4126 1.0946 1.4085 1.0951 1.5152 1.3651 1.414 1.0956 1.4168 1.0955 1.0959 1.1043 1.1065 1.1027 1.0967 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 3 3 4 1 1 2 2 2 7 2 2 8 3 3 10 4 4 9 5 5 9 7 7 8 6 6 6 17 17 18 6 6 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 5 5 2 6 6 7 12 12 8 13 13 10 11 11 9 14 14 9 15 15 8 16 16 17 18 19 18 19 19 20 21 21 122.8916 117.8796 119.1142 119.7665 119.0274 121.2049 120.2778 119.8136 119.8816 120.5236 118.261 121.2144 115.5397 121.2769 122.899 120.1752 119.8011 120.0226 120.0314 119.971 119.9969 119.86 120.0544 120.0835 110.0022 110.8082 111.4835 106.2638 109.4061 108.7277 120.9521 122.2198 116.7852 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 12 12 2 2 13 13 3 3 3 11 11 11 3 3 10 10 4 4 14 14 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 1 6 1 6 7 12 7 12 8 13 8 13 10 11 10 11 9 14 9 14 9 15 9 15 17 18 19 17 18 19 20 21 20 21 8 16 8 16 7 16 7 -149.9516 30.442 26.119 -153.4874 176.7728 -1.3362 0.7485 -177.3604 -177.7307 1.9029 -1.5072 178.1264 25.5669 -148.4789 -154.8238 31.1304 0.4294 -179.1742 178.5371 -1.0665 1.084 -179.2239 -178.5387 1.1534 -51.7928 65.4119 -173.3438 122.146 -120.6494 0.5949 174.7097 -2.831 1.1101 -176.4306 -0.8653 179.6648 178.7374 -0.7325 0.1105 179.5802 -179.5815 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369500 0.000000 1.213244 1.494021 0.000000 3.633825 1.402367 2.534403 0.000000 2.805905 1.404819 2.488070 2.427617 0.000000 2.372511 2.565118 1.509236 2.935664 3.843904 0.000000 4.792546 2.424346 3.808692 1.397191 2.797116 4.332611 0.000000 4.201479 2.428227 3.779376 2.802056 1.396522 4.993069 2.424799 0.000000 5.019166 2.799913 4.293341 2.423107 2.419547 5.188370 1.399375 1.398822 0.000000 3.139615 3.473876 2.510566 3.701830 4.699069 1.490586 5.026191 5.800140 5.934834 0.000000 3.274753 3.306787 2.476604 3.419992 4.577259 1.331748 4.731770 5.624949 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2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85919 0.97577 0.84199 1.32451 1.00851 1.06727 0.41733 0.31834 0.22222 1.17435 0.81385 0.75727 0.42857 0.90489 0.81346 0.90315 -0.07294 0.15517 -0.16270 1.17454 0.81368 0.79253 0.37540 0.93414 0.73077 0.84089 0.08005 0.17451 0.09837 1.17438 0.81394 0.75586 0.55624 0.93875 0.77998 0.90260 0.08863 0.20635 0.11717 1.17438 0.81400 0.75534 0.54686 0.92084 0.77246 0.92415 0.04649 0.20151 0.20197 1.17439 0.81391 0.76163 0.34315 0.84112 0.93596 0.81608 0.00338 -0.07573 0.00752 1.17438 0.81410 0.75574 0.51130 0.91772 0.79241 0.91422 -0.01776 0.21371 0.16656 1.17438 0.81411 0.75563 0.51976 0.93243 0.79079 0.89999 0.07376 0.21461 0.05566 1.17442 0.81411 0.75970 0.51865 0.94185 0.77485 0.89406 0.14380 0.18156 0.02526 1.17417 0.81427 0.72542 0.73323 0.91083 0.91971 0.91608 0.19860 0.22232 0.20799 1.17436 0.81415 0.75118 0.59274 0.87306 0.93439 0.84310 0.28233 0.12130 0.31426 0.51532 0.22920 0.51114 0.21325 0.51872 0.24667 0.51851 0.24396 0.51834 0.24499 0.50636 0.23857 0.51062 0.25535 0.51123 0.25480 0.51891 0.24835 0.51889 0.24071 -1.4992 -0.6505 2.7933 3.2363 -57.4434 -64.4147 -67.4721 -2.4244 6.1486 -1.0686 5.6667 -1.3046 -4.3620 -2.4244 6.1486 -1.0686 -35.4699 28.9116 56.5294 2.7891 15.5980 29.9331 -23.5881 8.2834 12.6448 6.6065 -1596.5053 -323.0510 -495.5608 93.2098 53.4497 101.0354 55.7635 49.2614 45.4660 -342.4448 -371.1633 -133.0084 -7.9457 13.7787 30.6312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405979 0.000000 1.272934 1.505263 0.000000 3.659430 1.421354 2.570952 0.000000 2.856500 1.422198 2.508105 2.451525 0.000000 2.400668 2.626471 1.509390 3.129333 3.855884 0.000000 4.820663 2.457669 3.856541 1.412555 2.825665 4.526718 0.000000 4.244051 2.457875 3.813431 2.829437 1.408463 5.052252 2.449759 0.000000 5.058897 2.839937 4.343270 2.450001 2.447110 5.326429 1.413971 1.416766 0.000000 2.844789 3.920633 2.558575 4.459585 5.066190 1.515241 5.871751 6.342121 6.684059 0.000000 3.585451 3.071658 2.506215 3.161462 4.313671 1.365069 4.422005 5.300185 5.346959 2.531072 0.000000 3.984589 2.182978 2.800801 1.094588 3.444681 2.837024 2.175790 3.923698 3.440333 4.041184 2.720560 0.000000 2.540646 2.167198 2.670068 3.434456 1.095096 4.100803 3.920345 2.186705 3.447874 5.126965 4.735206 4.336982 0.000000 5.775331 3.448606 4.742550 2.175760 3.921133 5.194734 1.095600 3.443210 2.179416 6.494771 4.927324 2.502455 5.015666 0.000000 4.909534 3.449448 4.681371 3.924957 2.173839 5.993179 3.442590 1.095520 2.181591 7.238668 6.276902 5.019191 2.523369 4.348741 0.000000 6.127856 3.935807 5.438963 3.442591 3.439872 6.400542 2.179984 2.182812 1.095872 7.765151 6.347196 4.344645 4.356330 2.511011 2.513794 0.000000 2.581245 4.261689 2.766574 5.080818 5.177868 2.158738 6.469800 6.543683 7.099347 1.104300 3.255198 4.852809 5.001600 7.209768 7.328513 8.194776 0.000000 3.065291 4.124731 2.881158 4.543642 5.286502 2.170569 5.918479 6.506221 6.776499 1.106461 3.257800 4.061742 5.401745 6.482280 7.418246 7.835329 1.768652 0.000000 3.901492 4.772220 3.505379 5.134954 5.980900 2.176171 6.533712 7.213476 7.452792 1.102692 2.663266 4.559001 6.091478 7.048507 8.140908 8.514651 1.801277 1.795453 0.000000 4.487749 4.160230 3.510533 4.125528 5.408789 2.146151 5.334716 6.371495 6.342380 2.772127 1.096657 3.512627 5.806914 5.703186 7.350154 7.305648 3.553679 3.537991 2.441644 0.000000 3.935089 2.788496 2.757088 2.704028 3.895373 2.157740 3.756526 4.678909 4.623366 3.537217 1.094862 2.470629 4.453812 4.251642 5.642463 5.561213 4.172917 4.203362 3.755661 1.866428 0.000000 2.4210484 0.7067052 0.5851187 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3568 LenP2D= 12727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.419484719487 -461.494731358519 -0.075246639032 -461.566784118271 -0.072052759752 -461.122662274939 0.444121843332 -461.593868318827 -0.471206043887 -461.633840781471 -0.039972462644 -461.635318771985 -0.001477990514 -461.635403340638 -0.000084568654 -461.635413980840 -0.000010640201 -461.635415223271 -0.000001242431 -461.635503559198 -0.000088335927 -461.635503676002 -0.000000116804 -461.635503652941 0.000000023061 -461.635503729986 -0.000000077045 -461.635503734919 -0.000000004933 -461.635503735078 -0.000000000159 -461.635503735129 -0.000000000051 -461.635503735130 -0.000000000001 -461.635503735 18 4.598782957762e+02 -2.180380291854e+03 7.058419365584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89835377e-01 -2.55939240e-01 1.09897155e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021284759 0.033164850 -0.067689887 0.006608226 -0.000108591 -0.003883268 -0.018561008 -0.031288743 0.056960658 0.004896049 -0.004380726 0.008832018 -0.002041399 0.005798988 -0.010628312 -0.004087740 0.014851985 -0.001345678 -0.002365549 -0.003480097 0.009030163 -0.003982027 0.004571640 -0.008381415 -0.010870577 -0.000494753 0.005227808 0.012039000 0.006298222 0.005848108 0.001968626 -0.022436132 0.000421088 0.002159504 -0.001275635 0.000485772 0.001690035 -0.000156264 -0.000293486 -0.001300182 -0.001597204 0.004182817 -0.003310880 0.001692421 -0.002574690 -0.004014361 0.000078585 0.001364660 -0.000209164 0.002672727 -0.001780125 -0.003406292 0.003825493 0.002113857 0.002013247 -0.003398867 0.001941118 0.010143483 -0.000995356 0.007558390 -0.008653750 -0.003342542 -0.007389594 0.067689887 0.014244289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.647458625221 -461.648317373458 -0.000858748237 -461.648309344629 0.000008028829 -461.648321060413 -0.000011715784 -461.648321503901 -0.000000443488 -461.648420508918 -0.000099005017 -461.648420709117 -0.000000200199 -461.648420584436 0.000000124681 -461.648420768809 -0.000000184374 -461.648420776170 -0.000000007361 -461.648420776904 -0.000000000734 -461.648420776919 -0.000000000015 -461.648420776933 -0.000000000014 -461.648420777 13 4.592409934040e+02 -2.164453846746e+03 6.983282747431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.752552 -9.988594 -9.929862 -9.925240 -9.921236 -9.920674 -9.918654 -9.917275 -9.915548 -9.911935 -9.892033 -0.945779 -0.788194 -0.738610 -0.695087 -0.685886 -0.627889 -0.590916 -0.557579 -0.538793 -0.490270 -0.448878 -0.434696 -0.412621 -0.403763 -0.398553 -0.384622 -0.376254 -0.359336 -0.348077 -0.336099 -0.330981 -0.322311 -0.314192 -0.306972 -0.241703 -0.237509 -0.237248 -0.202659 -0.102625 -0.052471 -0.044902 0.014600 0.092712 0.094624 0.105858 0.114394 0.120460 0.131503 0.131999 0.144952 0.153408 0.158978 0.171502 0.181507 0.196944 0.205936 0.211289 0.227506 0.240208 0.244750 0.268869 0.271464 0.275513 0.286802 0.290325 0.303898 0.324481 0.329545 0.340672 0.355081 0.363457 0.365778 0.373753 0.383404 0.397585 0.403521 0.410337 0.416162 0.426748 0.445960 0.471378 0.475823 0.482776 0.492820 0.514651 0.526519 0.554951 0.577632 0.598290 0.610971 0.622059 0.656888 0.660874 0.713384 0.776926 0.806254 0.809680 0.875505 0.885032 0.899228 0.931091 0.947293 0.949460 0.966848 1.012725 1.036431 1.078480 1.092099 1.108274 1.113884 1.164767 1.175020 1.229090 1.254853 1.271523 1.323202 1.480414 1.656522 22.274187 22.459165 22.536372 22.544131 22.592558 22.621552 22.656061 22.666912 22.682572 22.763846 41.544724 29.117199 15.955445 15.955804 15.953801 15.956134 15.954521 15.955835 15.955700 15.954609 15.955181 15.955935 2.602475 1.512943 1.572786 1.624033 1.619108 1.424624 1.651252 1.452186 1.511778 1.147695 1.364190 1.255791 1.431109 1.281534 1.287126 1.184856 1.179944 1.623907 1.174483 1.430841 1.225571 1.340371 1.526570 1.444536 1.163169 1.173234 1.406079 2.338142 1.756637 1.368820 1.428254 1.722366 1.298591 1.548429 1.183239 1.175108 1.084529 1.179948 1.052576 1.246360 1.419337 1.521578 0.951011 1.052076 1.188962 1.234778 0.949769 1.330512 1.267410 1.246356 1.253303 1.342504 1.713880 1.560319 1.869528 1.320278 1.407519 1.480428 1.862672 1.759153 1.459562 2.137905 1.513960 1.664096 1.721117 2.061268 1.945573 1.697558 2.170206 1.956415 1.714740 2.182134 1.995791 1.577371 1.976192 2.404938 2.568016 2.538282 1.966752 2.600448 2.821222 2.091007 2.321438 2.829016 2.257919 2.621391 2.303811 2.961019 2.908248 2.891045 2.788384 3.065807 2.927250 2.951043 2.881396 3.005565 2.655208 2.735671 2.727559 2.657982 2.560498 2.625636 2.672311 2.691329 2.582887 2.706993 2.895849 5.174991 57.411938 57.408324 57.405022 57.405526 57.399040 57.400121 57.390098 57.396357 57.388885 57.381110 105.844569 4.592409934040D+02 PT919.300S Tue Mar 6 11:25:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.167589 0.284942 -0.014886 -0.333902 -0.357987 0.378591 -0.242381 -0.231136 -0.228249 -0.822614 -0.700886 0.255483 0.275608 0.234612 0.237527 0.236670 0.255069 0.234021 0.233967 0.232738 0.240401 0.00000 -9.92067 -9.91865 -9.91728 -9.91555 -9.91193 -9.89203 -0.94578 -0.78819 -0.73861 -0.69509 -0.68589 -0.62789 -0.59092 -0.55758 -0.53879 -0.49027 -0.44888 -0.43470 -0.41262 -0.40376 -0.39855 -0.38462 -0.37625 -0.35934 -0.34808 -0.33610 -0.33098 -0.32231 -0.31419 -0.30697 -0.24170 -0.23751 -0.23725 -0.20266 -0.10262 -0.05247 -0.04490 0.01460 0.09271 0.09462 0.10586 0.11439 0.12046 0.13150 0.13200 0.14495 0.15341 0.15898 0.17150 0.18151 0.19694 0.20594 0.21129 0.22751 0.24021 0.24475 0.26887 0.27146 0.27551 0.28680 0.29033 0.30390 0.32448 0.32954 0.34067 0.35508 0.36346 0.36578 0.37375 0.38340 0.39759 0.40352 0.41034 0.41616 0.42675 0.44596 0.47138 0.47582 0.48278 0.49282 0.51465 0.52652 0.55495 0.57763 0.59829 0.61097 0.62206 0.65689 0.66087 0.71338 0.77693 0.80625 0.80968 0.87551 0.88503 0.89923 0.93109 0.94729 0.94946 0.96685 1.01272 1.03643 1.07848 1.09210 1.10827 1.11388 1.16477 1.17502 1.22909 1.25485 1.27152 1.32320 1.48041 1.65652 22.27419 22.45916 22.53637 22.54413 22.59256 22.62155 22.65606 22.66691 22.68257 22.76385 41.54472 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 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 -18.75255 -9.98859 -9.92986 -9.92524 -9.92124 -9.92067 -9.91865 -9.91728 -9.91555 -9.91193 -9.89203 -0.94578 -0.78819 -0.73861 -0.69509 -0.68589 -0.62789 -0.59092 -0.55758 -0.53879 -0.49027 -0.44888 -0.43470 -0.41262 -0.40376 -0.39855 -0.38462 -0.37625 -0.35934 -0.34808 -0.33610 -0.33098 -0.32231 -0.31419 -0.30697 -0.24170 -0.23751 -0.23725 -0.20266 -0.10262 -0.05247 -0.04490 0.01460 0.09271 0.09462 0.10586 0.11439 0.12046 0.13150 0.13200 0.14495 0.15341 0.15898 0.17150 0.18151 0.19694 0.20594 0.21129 0.22751 0.24021 0.24475 0.26887 0.27146 0.27551 0.28680 0.29033 0.30390 0.32448 0.32954 0.34067 0.35508 0.36346 0.36578 0.37375 0.38340 0.39759 0.40352 0.41034 0.41616 0.42675 0.44596 0.47138 0.47582 0.48278 0.49282 0.51465 0.52652 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13255 0.85914 0.97605 0.87505 1.33002 1.03582 0.99276 0.43696 0.27343 0.31465 1.17438 0.81389 0.75527 0.44768 0.89961 0.81263 0.88798 -0.09920 0.14224 -0.13739 1.17462 0.81373 0.78946 0.41379 0.92740 0.80392 0.73735 0.03613 0.10834 0.16094 1.17441 0.81398 0.75485 0.56082 0.93348 0.77481 0.89551 0.09746 0.21771 0.14950 1.17441 0.81401 0.75581 0.56003 0.92014 0.77773 0.90388 0.04472 0.20523 0.20367 1.17449 0.81397 0.76149 0.39764 0.88232 0.91676 0.75438 -0.12505 -0.08482 0.16512 1.17441 0.81415 0.75543 0.52199 0.91404 0.79210 0.89992 -0.01289 0.22508 0.14688 1.17441 0.81414 0.75532 0.53053 0.92723 0.78869 0.88981 0.05491 0.20157 0.09189 1.17445 0.81414 0.75875 0.53311 0.94139 0.77642 0.87547 0.14157 0.18629 0.02638 1.17419 0.81432 0.72377 0.73550 0.86858 0.92832 0.93515 0.15547 0.21673 0.23547 1.17445 0.81411 0.75466 0.64231 0.93559 0.92693 0.74169 0.28435 0.12129 0.27159 0.51491 0.21817 0.51095 0.21813 0.51547 0.25349 0.51532 0.25171 0.51541 0.25161 0.50341 0.23356 0.50655 0.26055 0.51042 0.27513 0.51228 0.26117 0.51199 0.24004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.226437 0.302902 0.034312 -0.372526 -0.359630 0.343678 -0.231100 -0.228512 -0.227970 -0.787501 -0.666967 0.266918 0.270928 0.231041 0.232973 0.232984 0.263031 0.232901 0.214446 0.226552 0.247976 0.00000 -4.68548380e-01 -9.37532713e-01 6.71400953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1909 -2.3830 1.7065 3.1637 -54.9051 -67.9327 -64.0646 -3.6082 4.1494 -0.8005 7.3957 -5.6319 -1.7638 -3.6082 4.1494 -0.8005 -23.0824 9.2658 23.5262 -0.3628 -1.9683 13.3988 -14.6906 5.4051 15.0730 10.3294 -1750.8190 -367.5811 -331.1596 8.8088 9.7887 -0.9852 97.8978 -7.1111 82.0229 -390.2952 -373.0701 -121.6068 10.0209 9.8066 4.8290 0 -461.6484208 8.848E-9 6.575E-5 5.4985444,-4.1871855,-1.3113589,-2.682644,3.0849634,-0.5951211 C01 [X(C10H10O1)] -0.4685484 -0.9375327 0.671401 @ -0.000039389 -0.000065510 -0.000043011 -0.000146739 0.000100326 -0.000259544 0.000085111 0.000057871 0.000208957 0.000012766 -0.000045124 0.000083753 0.000158070 -0.000034662 0.000090501 -0.000057596 -0.000030243 -0.000033925 0.000021110 -0.000005177 -0.000013271 -0.000057499 -0.000017928 0.000052316 0.000052224 0.000014646 -0.000032301 0.000000335 0.000063447 0.000021856 0.000015487 -0.000138663 0.000016864 -0.000006129 -0.000004004 -0.000048113 -0.000031436 -0.000003011 -0.000000657 -0.000006261 0.000016383 -0.000018369 0.000009986 -0.000021487 0.000014835 0.000017372 0.000014286 0.000001762 -0.000021890 -0.000039748 0.000015914 -0.000000467 -0.000044891 -0.000033361 0.000011413 0.000031744 -0.000001410 -0.000040825 0.000078102 -0.000036937 0.000024357 0.000073642 0.000014138 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000263666 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12699.inp" -scrdir="/scratch/" chk=000263666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000066 0.008562 0.002829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.122171e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.2361918173 130 304 130 39 39 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 21 21 21 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405978 0.000000 1.272934 1.505262 0.000000 3.659429 1.421355 2.570952 0.000000 2.856500 1.422197 2.508104 2.451524 0.000000 2.400668 2.626471 1.509390 3.129332 3.855884 0.000000 4.820662 2.457669 3.856540 1.412555 2.825664 4.526717 0.000000 4.244051 2.457875 3.813431 2.829437 1.408463 5.052252 2.449758 0.000000 5.058896 2.839937 4.343269 2.450001 2.447110 5.326429 1.413971 1.416765 0.000000 2.844789 3.920632 2.558575 4.459585 5.066189 1.515241 5.871750 6.342121 6.684058 0.000000 3.585450 3.071657 2.506214 3.161462 4.313671 1.365069 4.422005 5.300185 5.346959 2.531071 0.000000 3.984590 2.182979 2.800801 1.094588 3.444681 2.837024 2.175790 3.923698 3.440333 4.041184 2.720560 0.000000 2.540645 2.167197 2.670068 3.434456 1.095097 4.100803 3.920345 2.186705 3.447874 5.126965 4.735206 4.336982 0.000000 5.775331 3.448606 4.742550 2.175760 3.921132 5.194733 1.095600 3.443210 2.179416 6.494771 4.927323 2.502455 5.015666 0.000000 4.909534 3.449448 4.681371 3.924957 2.173839 5.993179 3.442590 1.095520 2.181591 7.238668 6.276902 5.019191 2.523369 4.348741 0.000000 6.127857 3.935808 5.438963 3.442592 3.439872 6.400543 2.179984 2.182813 1.095873 7.765151 6.347196 4.344645 4.356331 2.511011 2.513794 0.000000 2.581245 4.261688 2.766574 5.080818 5.177868 2.158738 6.469799 6.543683 7.099347 1.104301 3.255197 4.852809 5.001600 7.209768 7.328513 8.194776 0.000000 3.065291 4.124731 2.881158 4.543642 5.286502 2.170570 5.918479 6.506221 6.776499 1.106461 3.257800 4.061742 5.401745 6.482281 7.418246 7.835330 1.768651 0.000000 3.901492 4.772220 3.505379 5.134954 5.980900 2.176171 6.533712 7.213477 7.452792 1.102692 2.663266 4.559001 6.091478 7.048507 8.140908 8.514652 1.801277 1.795454 0.000000 4.487749 4.160230 3.510533 4.125528 5.408788 2.146151 5.334715 6.371495 6.342380 2.772127 1.096657 3.512627 5.806914 5.703186 7.350153 7.305648 3.553679 3.537991 2.441644 0.000000 3.935089 2.788496 2.757088 2.704028 3.895373 2.157739 3.756526 4.678909 4.623366 3.537217 1.094861 2.470630 4.453812 4.251642 5.642463 5.561214 4.172917 4.203362 3.755661 1.866427 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s5;s7s8;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4210488 0.7067053 0.5851188 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= 3741 NPrTT= 19176 LenC2= 3568 LenP2D= 12727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.443863378203 -461.510141450002 -0.066278071799 -461.546829480504 -0.036688030502 -461.188744608789 0.358084871715 -461.621685891233 -0.432941282444 -461.646356260035 -0.024670368802 -461.648297043703 -0.001940783667 -461.648351033503 -0.000053989801 -461.648365968286 -0.000014934782 -461.648414238699 -0.000048270414 -461.648413380353 0.000000858346 -461.648414464403 -0.000001084050 -461.648414451541 0.000000012862 -461.648414488144 -0.000000036603 -461.648414489547 -0.000000001403 -461.648414489590 -0.000000000043 -461.648414489602 -0.000000000012 -461.648414489597 0.000000000006 -461.648414490 18 4.592409491866e+02 -2.164453882498e+03 6.983283270043e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 3.07D+02 9.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 9.37D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 3.49D-01 6.37D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 8.55D-05 8.22D-04. 40 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.48D-08 2.08D-05. 4 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 7.46D-13 7.65D-08. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 3.22D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.135 -1.933 114.055 2.792 0.206 62.713 253.281 -22.291 274.549 10.258 -6.899 108.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.500S Tue Mar 6 11:28:06 2018 -18.75255 -9.98859 -9.92985 -9.92525 -9.92124 -9.92068 -9.91865 -9.91728 -9.91555 -9.91193 -9.89203 -0.94578 -0.78820 -0.73861 -0.69509 -0.68588 -0.62789 -0.59091 -0.55758 -0.53879 -0.49027 -0.44888 -0.43469 -0.41262 -0.40376 -0.39855 -0.38462 -0.37625 -0.35933 -0.34808 -0.33610 -0.33098 -0.32231 -0.31419 -0.30697 -0.24170 -0.23750 -0.23725 -0.20266 -0.10262 -0.05247 -0.04491 0.01460 0.09270 0.09462 0.10586 0.11440 0.12046 0.13150 0.13200 0.14496 0.15341 0.15899 0.17153 0.18153 0.19695 0.20592 0.21132 0.22751 0.24021 0.24475 0.26886 0.27144 0.27551 0.28678 0.29032 0.30387 0.32452 0.32955 0.34067 0.35508 0.36343 0.36578 0.37374 0.38338 0.39758 0.40354 0.41033 0.41616 0.42672 0.44596 0.47135 0.47579 0.48278 0.49279 0.51465 0.52651 0.55496 0.57765 0.59830 0.61099 0.62205 0.65700 0.66086 0.71339 0.77693 0.80624 0.80969 0.87550 0.88504 0.89921 0.93109 0.94730 0.94945 0.96680 1.01277 1.03645 1.07850 1.09207 1.10824 1.11386 1.16478 1.17502 1.22911 1.25486 1.27152 1.32319 1.48043 1.65653 22.27419 22.45917 22.53637 22.54413 22.59256 22.62155 22.65606 22.66691 22.68257 22.76384 41.54472 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 O C C C C C C C C C C H H H H H H H H H H -0.226435 0.302783 0.034332 -0.372389 -0.359646 0.343685 -0.231156 -0.228530 -0.227972 -0.787423 -0.666976 0.266897 0.270972 0.231073 0.232983 0.232985 0.263010 0.232877 0.214419 0.226555 0.247956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.226435 0.302783 0.034332 -0.105492 -0.088674 0.343685 -0.000084 0.004452 0.005013 -0.077117 -0.192465 0.00000 4.42184587e-01 -1.15308194e+00 1.55409355e-01 1.47135106e+02 -1.93349444e+00 1.14055085e+02 2.79197255e+00 2.06180265e-01 6.27132958e+01 -8.8030 -6.0266 -0.0009 -0.0003 -0.0002 4.9689 53.1982 77.8209 122.1990 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 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