Gaussian 09 GINC-KIMIK2022 CBGUSER 000235572 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23948.inp" -scrdir="/scratch/" chk=000235572.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235572 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 6 9 12 30 31 15 32 33 5 6 18 19 7 8 20 21 10 22 11 23 13 14 12 24 12 25 16 26 17 27 16 17 28 29 1.4598 1.3803 1.4171 1.0095 1.0096 1.4281 1.0118 1.0118 1.5007 1.5303 1.1107 1.1109 1.4037 1.4036 1.1025 1.1024 1.3927 1.0902 1.3929 1.0901 1.3979 1.4117 1.4116 1.0864 1.4115 1.0863 1.3983 1.0852 1.3867 1.0884 1.4055 1.4155 1.0878 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 12 12 30 15 15 32 5 5 5 6 6 18 4 4 7 1 1 1 4 4 20 5 5 10 5 5 11 1 1 13 7 7 12 8 8 12 2 2 10 9 9 16 9 9 17 3 3 16 13 13 15 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 30 31 31 32 33 33 6 18 19 18 19 19 7 8 8 4 20 21 20 21 21 10 22 22 11 23 23 13 14 14 12 24 24 12 25 25 10 11 11 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 117.8416 116.2299 116.2267 111.9874 114.5054 114.5163 110.3413 110.3668 111.3934 111.3722 109.6091 109.5868 104.3455 120.3523 120.3736 119.2738 102.6838 108.9543 108.8495 112.5889 112.602 110.7579 120.8032 119.7803 119.4165 120.8048 119.7859 119.4093 125.7699 112.6338 121.5955 119.6048 120.0179 120.3692 119.6029 120.02 120.3688 119.9828 119.9873 119.908 118.8787 121.6641 119.4571 119.1412 119.2571 121.6017 120.1439 119.6762 120.0121 120.3202 119.3588 120.3169 120.0523 119.88 120.0629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 9 6 6 30 30 31 31 32 32 33 33 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 8 8 4 4 7 7 5 5 22 22 5 5 23 23 1 1 14 14 1 1 13 13 7 7 24 24 8 8 25 25 9 9 26 26 9 9 27 27 3 3 17 17 3 3 16 16 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 6 6 9 9 12 12 12 12 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 20 21 13 14 10 11 10 11 16 17 16 17 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 16 26 16 26 17 27 17 27 2 11 2 11 2 10 2 10 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 -178.7873 -59.2104 61.6682 -2.219 178.1146 159.5136 -24.5037 24.4404 -159.5769 -156.584 28.124 -27.698 157.0101 -89.7134 90.1128 148.2873 -31.8865 32.2431 -147.9307 -179.9279 63.0563 -63.0295 -56.8822 -173.898 60.0161 57.0681 -59.9477 173.9664 179.6866 -0.3485 -0.1415 179.8234 -179.6843 0.3598 0.1438 -179.8122 0.3482 179.3163 -179.6168 -0.6488 -0.3527 -179.3098 179.6034 0.6462 -179.5162 0.5936 0.1223 -179.7679 179.5525 -0.5666 -0.1297 179.7512 175.4311 -0.5548 -3.5333 -179.5192 -175.4287 0.557 3.5248 179.5105 -0.0861 -179.3494 179.8066 0.5433 0.0994 179.298 -179.7785 -0.58 -175.2169 4.0392 0.0591 179.3153 175.2321 -3.965 -0.0661 -179.2632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7550 LenP2D= 24551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00371 0.00761 0.00901 0.01319 0.01360 0.01466 0.01516 0.01787 0.01907 0.01951 0.01959 0.01980 0.02010 0.02040 0.02051 0.02058 0.02069 0.02086 0.02092 0.02094 0.02096 0.02115 0.02125 0.02127 0.02155 0.04278 0.05350 0.05785 0.05896 0.09204 0.10949 0.12713 0.13495 0.15876 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16014 0.16046 0.16195 0.21926 0.22000 0.22029 0.22847 0.23036 0.23044 0.23991 0.24215 0.24985 0.24989 0.25000 0.25521 0.29367 0.29901 0.32513 0.32530 0.33036 0.33409 0.33576 0.34791 0.34826 0.35006 0.35036 0.35134 0.35237 0.35378 0.35623 0.38312 0.39697 0.40924 0.41296 0.41353 0.41844 0.42691 0.44323 0.44336 0.44609 0.44846 0.45665 0.45673 0.45843 0.46050 0.46106 0.47044 0.48517 0.49361 0.51350 RFO step: Lambda=-6.07025290D-07. 1 2 3 0.00167415 0.00000996 0.00000000 0.00002704 0.00002539 0.00002539 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 R27 R28 R29 R30 R31 R32 R33 R34 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.77701 2.66927 2.64193 1.91853 1.91852 2.65003 1.91763 1.91761 2.87574 2.90791 2.08965 2.08933 2.68052 2.68100 2.09832 2.09833 2.66275 2.07424 2.66230 2.07432 2.67454 2.67594 2.69296 2.07364 2.69322 2.07367 2.67074 2.06787 2.65675 2.06860 2.68517 2.69555 2.07336 2.07324 2.04776 2.10896 2.10887 2.06491 2.10805 2.10906 2.06541 1.94436 1.93658 1.93719 1.88634 1.88888 1.86774 2.11792 2.11500 2.04979 1.86738 1.92188 1.92172 1.93070 1.92965 1.89275 2.12437 2.08171 2.07708 2.12461 2.08128 2.07725 2.18034 2.01973 2.08312 2.10167 2.09395 2.08755 2.10146 2.09425 2.08746 2.10940 2.10930 2.06447 2.09485 2.11380 2.07454 2.10398 2.07004 2.10916 2.11484 2.10671 2.06163 2.11424 2.08108 2.08787 2.10855 2.08521 2.08943 3.12343 -1.06061 1.02563 0.01412 -3.12749 -3.12164 0.01572 -0.01290 3.12446 -3.12223 0.02324 -0.02042 3.12505 -1.57327 1.53447 2.60733 -0.56811 0.53295 -2.64249 -3.13024 1.05944 -1.03752 -0.99838 -3.09188 1.09434 1.01862 -1.07488 3.11133 3.10984 -0.04060 0.00087 3.13363 -3.10985 0.04108 -0.00083 -3.13308 -0.00136 3.13414 -3.13414 0.00137 0.00127 -3.13409 3.13354 -0.00182 -3.14002 0.00158 0.00158 -3.14001 3.14053 -0.00045 -0.00108 3.14113 3.13919 0.00173 0.00367 -3.13380 -3.13915 -0.00168 -0.00377 3.13370 -0.00090 3.14150 3.14069 -0.00010 -0.00013 3.14085 3.14083 -0.00137 -3.13811 0.00267 -0.00030 3.14048 3.13865 -0.00234 0.00082 -3.14016 0.00013 0.00004 0.00006 0.00007 0.00007 0.00009 0.00008 0.00009 0.00001 -0.00006 -0.00003 -0.00003 0.00007 0.00005 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00015 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00006 -0.00004 0.00003 0.00002 0.00002 -0.00011 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00006 0.00001 0.00000 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00004 0.00005 -0.00005 -0.00009 0.00007 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00037 -0.00010 0.00011 0.00028 0.00029 -0.00008 0.00018 0.00019 -0.00007 -0.00012 -0.00001 -0.00001 0.00019 0.00017 0.00004 0.00005 0.00013 0.00008 0.00014 0.00009 0.00034 0.00016 -0.00010 0.00014 -0.00010 0.00014 0.00013 0.00013 -0.00009 0.00016 -0.00016 0.00001 0.00009 0.00012 -0.00012 -0.00004 -0.00001 0.00015 0.00013 0.00009 0.00054 0.00022 -0.00028 -0.00021 0.00000 -0.00016 0.00044 -0.00003 0.00000 0.00002 -0.00011 -0.00010 -0.00003 0.00023 0.00020 -0.00019 -0.00005 -0.00002 0.00007 -0.00003 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-0.00002 -0.00004 0.00000 0.00003 -0.00007 -0.00001 -0.00007 -0.00001 -0.00003 -0.00003 0.00004 -0.00005 0.00004 -0.00006 -0.00003 0.00001 -0.00006 0.00002 0.00000 0.00008 -0.00006 -0.00005 -0.00038 0.00008 0.00011 0.00002 0.00002 0.00026 -0.00002 -0.00027 -0.00007 -0.00003 -0.00008 0.00006 0.00042 0.00005 0.00000 -0.00005 -0.00014 0.00002 -0.00021 0.00018 0.00025 -0.00009 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00009 -0.00012 0.00007 -0.00008 0.00001 0.00008 -0.00011 0.00003 0.00009 0.00006 -0.00015 0.00001 0.00007 -0.00008 0.00009 -0.00009 -0.00001 0.00016 0.00008 -0.00024 0.00017 -0.00030 0.00013 0.00008 -0.00007 -0.00001 -0.00012 0.00002 -0.00021 -0.00138 -0.00079 -0.00401 -0.00325 0.00330 0.00406 -0.00323 -0.00564 0.00447 0.00206 -0.00041 -0.00071 -0.00007 -0.00037 -0.00053 -0.00083 0.00038 0.00035 0.00019 0.00007 0.00003 -0.00013 0.00055 0.00051 0.00035 0.00006 -0.00025 0.00035 0.00004 -0.00005 0.00026 -0.00034 -0.00003 -0.00001 -0.00027 0.00029 0.00003 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0.00000 -0.00008 -0.00028 0.00036 0.00004 0.00005 -0.00008 -0.00010 0.00020 -0.00035 -0.00113 -0.00068 -0.00065 0.00026 0.00020 0.00111 -0.01093 -0.01384 0.01117 0.00826 -0.00084 -0.00133 -0.00046 -0.00096 -0.00115 -0.00164 0.00002 0.00004 -0.00017 -0.00051 -0.00049 -0.00070 0.00040 0.00042 0.00021 -0.00016 -0.00047 0.00032 0.00001 0.00021 0.00052 -0.00026 0.00004 -0.00017 -0.00016 0.00014 0.00015 0.00006 0.00002 -0.00025 -0.00028 0.00016 0.00016 -0.00030 -0.00030 -0.00033 -0.00026 0.00009 0.00016 0.00084 -0.00005 0.00083 -0.00006 -0.00078 0.00010 -0.00075 0.00014 0.00020 -0.00017 0.00020 -0.00017 0.00021 0.00062 0.00014 0.00055 -0.00274 -0.00237 0.00010 0.00047 0.00252 0.00211 -0.00030 -0.00071 2.77762 2.66917 2.64225 1.91871 1.91870 2.65036 1.91779 1.91779 2.87585 2.90765 2.08956 2.08924 2.68069 2.68113 2.09836 2.09841 2.66282 2.07431 2.66237 2.07440 2.67485 2.67608 2.69290 2.07373 2.69315 2.07376 2.67084 2.06801 2.65660 2.06878 2.68502 2.69564 2.07339 2.07331 2.04726 2.10890 2.10887 2.06498 2.10804 2.10925 2.06577 1.94431 1.93622 1.93696 1.88627 1.88878 1.86859 2.11795 2.11500 2.04975 1.86713 1.92180 1.92148 1.93112 1.93010 1.89246 2.12435 2.08164 2.07716 2.12460 2.08123 2.07731 2.18057 2.01991 2.08270 2.10164 2.09394 2.08759 2.10143 2.09421 2.08753 2.10937 2.10922 2.06459 2.09510 2.11382 2.07427 2.10419 2.06959 2.10940 2.11513 2.10642 2.06163 2.11416 2.08080 2.08822 2.10859 2.08525 2.08934 3.12333 -1.06040 1.02528 0.01299 -3.12817 -3.12229 0.01598 -0.01270 3.12556 -3.13316 0.00940 -0.00925 3.13332 -1.57411 1.53314 2.60687 -0.56907 0.53180 -2.64414 -3.13022 1.05948 -1.03770 -0.99888 -3.09237 1.09364 1.01902 -1.07446 3.11154 3.10968 -0.04106 0.00119 3.13364 -3.10964 0.04160 -0.00109 -3.13304 -0.00153 3.13399 -3.13400 0.00152 0.00133 -3.13406 3.13330 -0.00210 -3.13986 0.00174 0.00129 -3.14030 3.14020 -0.00071 -0.00099 3.14129 3.14003 0.00168 0.00449 -3.13386 -3.13993 -0.00158 -0.00452 3.13384 -0.00070 3.14133 3.14089 -0.00027 0.00008 3.14147 3.14097 -0.00083 -3.14085 0.00031 -0.00021 3.14095 3.14116 -0.00022 0.00052 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000035 0.008772 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.818281e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 6 9 12 30 31 15 32 33 5 6 18 19 7 8 20 21 10 22 11 23 13 14 12 24 12 25 16 26 17 27 16 17 28 29 1.4695 1.4125 1.3981 1.0152 1.0152 1.4023 1.0148 1.0148 1.5218 1.5388 1.1058 1.1056 1.4185 1.4187 1.1104 1.1104 1.4091 1.0976 1.4088 1.0977 1.4153 1.416 1.4251 1.0973 1.4252 1.0973 1.4133 1.0943 1.4059 1.0947 1.4209 1.4264 1.0972 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 12 12 30 15 15 32 5 5 5 6 6 18 4 4 7 1 1 1 4 4 20 5 5 10 5 5 11 1 1 13 7 7 12 8 8 12 2 2 10 9 9 16 9 9 17 3 3 16 13 13 15 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 30 31 31 32 33 33 6 18 19 18 19 19 7 8 8 4 20 21 20 21 21 10 22 22 11 23 23 13 14 14 12 24 24 12 25 25 10 11 11 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 117.3279 120.8343 120.8291 118.3106 120.7825 120.8401 118.3394 111.4037 110.9578 110.9929 108.0796 108.225 107.0134 121.3481 121.1807 117.4441 106.993 110.1154 110.1066 110.6211 110.561 108.4464 121.7173 119.2731 119.0078 121.7313 119.2487 119.0179 124.9241 115.7221 119.3538 120.4168 119.9747 119.6076 120.4048 119.9916 119.6027 120.8598 120.8541 118.2857 120.0261 121.1118 118.8621 120.5489 118.6048 120.8462 121.1711 120.7058 118.1227 121.1372 119.2369 119.6259 120.8112 119.4735 119.7153 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 6 6 30 30 31 31 32 32 33 33 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 8 8 4 4 7 7 5 5 22 22 5 5 23 23 1 1 14 14 1 1 13 13 7 7 24 24 8 8 25 25 9 9 26 26 9 9 27 27 3 3 17 17 3 3 16 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 6 6 9 9 12 12 12 12 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 20 21 13 14 10 11 10 11 16 17 16 17 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 16 26 16 26 17 27 17 27 2 11 2 11 2 10 2 10 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 178.9593 -60.7682 58.7643 0.8088 -179.1919 -178.8568 0.9007 -0.7393 179.0181 -178.8906 1.3318 -1.17 179.0524 -90.1419 87.9189 149.3891 -32.5501 30.5356 -151.4037 -179.3496 60.7016 -59.4457 -57.2028 -177.1516 62.701 58.3625 -61.5863 178.2663 178.1805 -2.326 0.05 179.5435 -178.1813 2.354 -0.0475 -179.5122 -0.078 179.5732 -179.5728 0.0784 0.0729 -179.57 179.5388 -0.1041 -179.9099 0.0903 0.0908 -179.9091 179.9389 -0.0259 -0.0617 179.9735 179.8626 0.099 0.2101 -179.5534 -179.8601 -0.0965 -0.2158 179.5478 -0.0516 179.9946 179.9482 -0.0056 -0.0077 179.9573 179.9564 -0.0786 -179.8005 0.1532 -0.0173 179.9364 179.8311 -0.1338 0.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816230 0.000000 5.581693 12.624205 0.000000 2.335341 5.724490 7.840588 0.000000 3.694148 4.223988 8.975368 1.500728 0.000000 1.459804 6.438429 6.490691 1.530289 2.488473 0.000000 4.532478 3.717480 9.596372 2.520238 1.403717 3.321156 0.000000 4.534086 3.717545 9.648695 2.520397 1.403590 3.324983 2.422256 0.000000 1.380310 8.850458 4.208679 3.649375 4.890613 2.432774 5.646009 5.659904 0.000000 5.844840 2.449456 10.758930 3.804431 2.431551 4.540559 1.392741 2.803402 6.907588 0.000000 5.846186 2.449445 10.806103 3.804630 2.431555 4.543460 2.803427 1.392851 6.919130 2.443695 0.000000 6.408857 1.417070 11.327709 4.309723 2.808997 5.048705 2.423765 2.423771 7.472450 1.411561 1.411485 0.000000 2.472908 8.896865 3.735469 4.363371 5.319381 2.883851 5.970231 5.978611 1.397934 7.086414 7.093599 7.595095 0.000000 2.323383 10.108367 3.726068 4.633984 6.016854 3.676159 6.784101 6.809028 1.411744 8.105309 8.126456 8.709375 2.452585 0.000000 4.157068 11.312357 1.428070 6.419015 7.577272 5.089084 8.240272 8.264035 2.783024 9.429660 9.450686 9.990654 2.432092 2.427434 0.000000 3.713613 10.202827 2.455752 5.745181 6.715307 4.280054 7.329457 7.344062 2.407827 8.420694 8.433579 8.931559 1.398317 2.812986 1.405506 0.000000 3.609839 11.262620 2.458576 5.944324 7.269864 4.840648 7.995660 8.023778 2.412987 9.283055 9.307582 9.884666 2.819486 1.386682 1.415490 2.443208 0.000000 2.537528 6.208867 8.031009 1.110719 2.168396 2.171714 3.392272 2.692679 3.863776 4.559005 4.060875 4.827719 4.736597 4.657431 6.605371 6.066705 5.996897 0.000000 2.538838 6.208272 7.989794 1.110860 2.168239 2.171532 2.693569 3.391041 3.853018 4.061160 4.557991 4.827272 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85937 0.94186 0.90321 0.97364 1.27358 1.20337 0.14992 0.43402 0.38874 1.15918 0.83119 0.82649 0.78355 1.04786 1.01151 1.06230 0.34056 0.23585 0.34206 1.15924 0.83111 0.83082 0.79619 0.93860 1.11673 1.04979 0.18958 0.42395 0.29856 1.17422 0.81412 0.72044 0.70405 0.86480 0.92587 0.90149 0.08187 0.22939 0.17940 1.17432 0.81402 0.75028 0.37287 0.87551 0.88844 0.85029 -0.04786 -0.16016 -0.01405 1.17443 0.81408 0.75132 0.61839 0.76446 0.93289 0.88821 0.03287 0.19073 0.14289 1.17437 0.81402 0.75267 0.53371 0.88188 0.90241 0.84191 0.14017 0.21244 0.15176 1.17437 0.81402 0.75266 0.53360 0.88204 0.89433 0.84981 0.14312 0.13359 0.22874 1.17438 0.81407 0.77473 0.26481 0.79031 0.86959 0.90690 -0.07523 0.11162 0.01335 1.17429 0.81412 0.74572 0.52030 0.89685 0.88329 0.86891 0.16733 0.09796 0.22714 1.17429 0.81412 0.74571 0.51993 0.89645 0.90095 0.85169 0.16524 0.17854 0.14899 1.17443 0.81409 0.76886 0.32768 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-61.4853 -1485.1448 -1430.5027 -165.2309 171.7766 73.4143 95.0727 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 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.913574 0.000000 5.667407 12.535522 0.000000 2.418507 5.795787 7.965839 0.000000 3.785921 4.274417 9.050451 1.521775 0.000000 1.469528 6.491394 6.545111 1.538800 2.528409 0.000000 4.650687 3.740007 9.712601 2.563945 1.418470 3.389435 0.000000 4.626423 3.739742 9.649964 2.562060 1.418724 3.367474 2.424833 0.000000 1.412515 8.895724 4.258592 3.745164 4.977042 2.461823 5.764745 5.724033 0.000000 5.967575 2.455436 10.825803 3.866235 2.469636 4.619004 1.409069 2.813773 7.015475 0.000000 5.948370 2.455486 10.768959 3.864898 2.469816 4.602659 2.814079 1.408828 6.981600 2.446784 0.000000 6.542286 1.398051 11.335009 4.397762 2.876370 5.139862 2.459571 2.459333 7.570924 1.425051 1.425188 0.000000 2.507444 8.819793 3.753180 4.413167 5.339908 2.901083 6.012027 5.965076 1.415308 7.102886 7.062686 7.591561 0.000000 2.395116 10.224504 3.744064 4.804477 6.173537 3.736553 6.980703 6.935992 1.416048 8.288107 8.249970 8.875804 2.444004 0.000000 4.265584 11.287489 1.402333 6.570189 7.686042 5.168580 8.378293 8.319651 2.856269 9.528152 9.475990 10.050466 2.468457 2.462842 0.000000 3.776839 10.083961 2.459335 5.819294 6.743036 4.313750 7.377059 7.321396 2.449963 8.427138 8.377860 8.902390 1.413295 2.816681 1.420932 0.000000 3.700605 11.327671 2.458467 6.116808 7.415728 4.911082 8.180633 8.127060 2.450609 9.442373 9.395397 10.014720 2.824505 1.405893 1.426422 2.442230 0.000000 2.611978 6.285718 8.153704 1.105795 2.177698 2.155650 3.425984 2.731071 3.952743 4.613268 4.118757 4.911181 4.784050 4.832529 6.762023 6.143559 6.176943 0.000000 2.623826 6.287498 8.182781 1.105627 2.178012 2.157429 2.726218 3.431342 3.972897 4.116461 4.617972 4.912749 4.799775 4.860768 6.790040 6.164822 6.207775 1.777821 0.000000 2.124808 6.373609 6.517443 2.191890 2.796892 1.110381 3.199585 3.799195 2.762832 4.369607 4.829815 5.085606 2.860154 4.085167 5.195165 4.211566 5.119591 3.087700 2.514517 0.000000 2.124703 6.354729 6.492232 2.191131 2.785952 1.110390 3.809623 3.158132 2.748351 4.832142 4.332228 5.067721 2.842691 4.067678 5.170566 4.189150 5.097220 2.518960 3.088683 1.801713 0.000000 4.547406 4.618318 9.510553 2.768469 2.177042 3.477495 1.097643 3.423464 5.624186 2.165716 3.911658 3.446987 5.936693 6.757624 8.189720 7.263890 7.943900 3.749809 2.521113 3.083887 4.153520 0.000000 4.502538 4.618276 9.395739 2.764827 2.177035 3.438854 3.423294 1.097680 5.549060 3.911389 2.165642 3.446932 5.851301 6.674445 8.081968 7.162427 7.844682 2.530989 3.757201 4.124796 3.022097 4.336243 0.000000 6.736430 2.695563 11.437872 4.739093 3.458291 5.430064 2.175916 3.911049 7.737199 1.097322 3.444255 2.186329 7.778702 8.995914 10.170194 9.059163 10.118240 5.559628 4.814701 5.016734 5.730650 2.489607 5.008666 0.000000 6.706255 2.695510 11.342092 4.737252 3.458594 5.405426 3.911375 2.175897 7.682599 3.444218 1.097341 2.186416 7.713409 8.933431 10.083210 8.977575 10.040237 4.818989 5.566067 5.718957 4.968416 5.008955 2.489845 4.356179 0.000000 2.798142 7.920411 4.622463 4.124958 4.770225 2.597757 5.359285 5.318035 2.191120 6.321658 6.286290 6.753957 1.094269 3.445095 3.448339 2.165145 3.918573 4.635307 4.641629 2.363180 2.353188 5.380445 5.306773 6.985525 6.928612 0.000000 2.572105 10.467109 4.635372 4.795689 6.269586 4.037489 7.109647 7.071246 2.165115 8.471767 8.439097 9.085910 3.428407 1.094658 3.459035 3.911226 2.180134 4.676813 4.706425 4.519159 4.505326 6.852197 6.780315 9.189401 9.135867 4.342864 0.000000 4.672016 10.229779 2.700388 6.500212 7.245164 4.963001 7.796095 7.738845 3.438929 8.719825 8.668075 9.139926 2.171618 3.913817 2.182703 1.097177 3.440730 6.895115 6.913481 4.728134 4.706617 7.725229 7.621656 9.306661 9.220343 2.477388 5.008310 0.000000 4.562349 12.334361 2.698200 6.970698 8.335526 5.870263 9.114580 9.060279 3.439990 10.410964 10.362838 11.002868 3.921572 2.167487 2.188559 3.440383 1.097113 6.948626 6.982132 6.120857 6.098459 8.838735 8.738014 11.083001 11.002561 5.015676 2.507013 4.354097 0.000000 8.468938 1.015242 13.012144 6.375786 4.873371 7.052623 4.562219 4.072415 9.429955 3.377574 2.672631 2.107195 9.325651 10.758246 11.780955 10.566762 11.844922 6.741137 6.969039 7.031776 6.785475 5.512033 4.777358 3.707575 2.480297 8.415951 11.010009 10.683218 12.853564 0.000000 8.478121 1.015236 13.044528 6.376323 4.873286 7.059689 4.072610 4.561933 9.447137 2.672553 3.377630 2.107137 9.346324 10.778505 11.809830 10.593442 11.870716 6.965739 6.741546 6.813157 7.021153 4.777282 5.511959 2.480322 3.707545 8.433607 11.027499 10.711768 12.880532 1.743288 0.000000 6.229284 13.392175 1.014767 8.599619 9.771343 7.245902 10.463765 10.396231 4.854893 11.627711 11.566241 12.160062 4.574132 4.071721 2.110180 3.379055 2.673776 8.717901 8.753335 7.279957 7.249938 10.226992 10.102926 12.247471 12.143561 5.515691 4.794654 3.711502 2.481840 13.874647 13.910109 0.000000 6.266965 12.668055 1.014753 8.456394 9.422569 6.974565 10.033498 9.965590 4.859542 11.062075 10.999794 11.531434 4.085852 4.568227 2.110751 2.680325 3.380447 8.706658 8.736750 6.856965 6.827822 9.864360 9.740456 11.645530 11.540179 4.780805 5.527994 2.490452 3.709788 13.122665 13.158572 1.742727 0.000000 1.5497508 0.1363661 0.1315299 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7530 LenP2D= 24397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.546117021769 -726.654248265053 -0.108131243284 -726.829647077717 -0.175398812664 -726.829995388767 -0.000348311050 -726.840548807410 -0.010553418642 -726.841065217441 -0.000516410031 -726.841073973333 -0.000008755893 -726.841078636097 -0.000004662764 -726.841139028101 -0.000060392004 -726.841139105066 -0.000000076965 -726.841139241320 -0.000000136254 -726.841139360821 -0.000000119502 -726.841139368114 -0.000000007293 -726.841139368239 -0.000000000125 -726.841139368270 -0.000000000032 -726.841139368301 -0.000000000030 -726.841139368 16 7.238232778730e+02 -3.809928057466e+03 1.300637111927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73608848e-01 1.06825370e+00 7.63357711e-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 27 28 29 30 31 32 33 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009719145 -0.002630940 -0.003950647 0.010817063 0.000235052 0.000526850 -0.008768355 0.004668760 -0.006588926 -0.001265670 -0.003189414 -0.004772828 0.004026334 -0.005188932 -0.007965495 0.003795754 -0.008733682 -0.013875641 0.002919586 -0.003434899 0.001979834 0.002902481 0.003189141 -0.002160274 0.003255846 -0.007028017 -0.011075285 -0.003209643 0.000681130 0.002294446 -0.003216226 0.001937230 0.001528630 -0.017734530 0.003245662 0.004775789 -0.004108810 0.001970963 0.002194677 -0.001211098 0.001507858 0.001335616 0.017712105 -0.002348713 0.007218993 0.003619423 0.001224341 0.001918044 0.006984057 0.000106599 0.000783193 0.001950327 0.002856823 0.004412703 0.002000376 0.002941423 0.004396787 -0.003731108 0.000784305 0.004847152 -0.003913529 0.004314619 0.002812271 0.002193202 -0.004050593 0.000361289 0.002330627 0.001971786 -0.003598439 -0.004187476 -0.003386554 0.004762109 -0.004083227 0.005795425 -0.001212101 -0.004591921 0.002323010 0.002956995 -0.002160350 -0.001430267 -0.002562946 0.002436126 0.002780348 0.004744020 0.004789758 -0.002137050 -0.002536451 -0.004479495 0.010522204 -0.004886911 -0.004673185 -0.008711468 0.007547883 0.007781962 -0.006522872 -0.007291848 0.001538738 0.005736721 0.011080510 0.017734530 0.005425380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.853428518969 -726.853523459468 -0.000094940499 -726.853523509975 -0.000000050507 -726.853524668868 -0.000001158893 -726.853594493202 -0.000069824334 -726.853594550727 -0.000000057526 -726.853594653348 -0.000000102621 -726.853594761164 -0.000000107815 -726.853594766606 -0.000000005442 -726.853594766677 -0.000000000071 -726.853594766729 -0.000000000051 -726.853594766737 -0.000000000008 -726.853594767 12 7.231044893204e+02 -3.787174912435e+03 1.289848762467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.767871 -14.003429 -13.994209 -9.944855 -9.938071 -9.938065 -9.935111 -9.896126 -9.895217 -9.895148 -9.893351 -9.893290 -9.891584 -9.890183 -9.890136 -9.889699 -9.888367 -0.943097 -0.834935 -0.825498 -0.758944 -0.746535 -0.699566 -0.665660 -0.664167 -0.652138 -0.624208 -0.570185 -0.549811 -0.544423 -0.522472 -0.514420 -0.471480 -0.469226 -0.467846 -0.462740 -0.448461 -0.416427 -0.404849 -0.391620 -0.383232 -0.379483 -0.371674 -0.364220 -0.363156 -0.347663 -0.337270 -0.334065 -0.327117 -0.312608 -0.304593 -0.296146 -0.289180 -0.277768 -0.263877 -0.256191 -0.220451 -0.215509 -0.210925 -0.164599 -0.145631 -0.028128 -0.023541 -0.010036 0.006905 0.059841 0.062904 0.077583 0.095487 0.104681 0.108326 0.109192 0.111570 0.116213 0.124150 0.130548 0.151782 0.156574 0.162490 0.162891 0.166728 0.170306 0.173493 0.177619 0.190931 0.200147 0.200734 0.216530 0.224783 0.237536 0.240725 0.255771 0.263584 0.275492 0.283728 0.290380 0.296793 0.301320 0.312540 0.314358 0.317195 0.324068 0.326002 0.341941 0.347632 0.361016 0.363792 0.366314 0.370485 0.375819 0.378638 0.383695 0.396677 0.397848 0.403862 0.409052 0.418486 0.420243 0.422495 0.433024 0.440761 0.445727 0.449155 0.454402 0.461052 0.461636 0.466580 0.480149 0.484797 0.505959 0.509013 0.509966 0.532040 0.546384 0.559870 0.588017 0.633827 0.636491 0.646389 0.655609 0.661384 0.662891 0.681286 0.688098 0.690815 0.743302 0.757659 0.762939 0.806057 0.812631 0.819440 0.854680 0.889335 0.904615 0.912284 0.926466 0.940005 0.945092 0.958203 0.960975 0.970743 0.982315 1.015757 1.030299 1.049995 1.061688 1.081460 1.099211 1.115742 1.122666 1.145662 1.152616 1.176914 1.185413 1.193145 1.222862 1.287126 1.341216 1.355286 1.386071 1.409551 1.414501 1.478605 1.501285 1.821376 22.284355 22.328024 22.524743 22.546344 22.571943 22.587160 22.590988 22.642003 22.648979 22.684102 22.713836 22.714134 22.788681 22.791623 31.496682 31.505571 41.587929 29.116239 22.047218 22.047423 15.958070 15.957143 15.958797 15.958053 15.955795 15.954136 15.956202 15.954993 15.955378 15.955214 15.955467 15.956093 15.955264 15.954967 2.519949 1.847278 1.841259 1.527565 1.608016 1.550364 1.589800 1.593822 1.753978 1.772143 1.563485 1.371369 1.475006 1.635664 1.441748 1.181379 1.343549 1.281064 1.366187 1.672431 1.092464 1.427454 1.445575 1.277881 1.389933 1.376740 1.189976 1.198335 1.290941 1.556017 1.099224 1.181911 1.226170 1.485312 1.560516 1.383207 1.281058 1.914953 1.418649 1.648680 1.173953 1.188388 1.498927 1.713472 1.352472 1.362434 1.600157 1.712500 1.281229 1.453834 1.750491 1.167034 1.270308 1.178847 1.351537 1.392423 1.198154 1.784949 1.283160 1.273917 1.550913 1.324699 1.333357 1.316642 1.334289 1.310306 1.538844 1.461120 1.228106 1.646426 1.369764 1.230885 1.163371 1.678081 1.170587 1.657763 1.087999 1.378282 1.457763 1.069381 1.174491 1.537653 1.306556 1.484997 1.382743 1.174725 1.337130 1.351352 1.835653 1.733079 1.744003 1.799573 1.977935 1.403467 2.123617 1.595826 1.933602 1.718641 2.224670 1.605931 1.541728 1.899632 2.219597 2.255536 2.197155 2.207792 2.545624 1.998526 1.856599 1.902783 1.883039 2.112220 2.002394 1.776515 2.050579 1.936890 2.113546 2.042064 2.334185 3.329695 3.120252 2.441384 2.256081 2.315935 1.956508 2.512099 2.329730 1.675695 2.205005 2.250717 2.439072 2.804480 2.724693 2.527346 2.740578 2.866702 3.136212 3.135865 2.933822 2.859409 2.896361 2.998978 3.061410 2.926039 2.958969 2.853502 3.041957 3.085943 3.045152 2.980626 2.440836 2.864763 2.603353 2.684731 2.622635 2.732643 2.721852 2.491639 2.694686 2.712945 2.700270 2.698241 2.811038 3.408497 3.336712 3.139379 3.092023 5.387980 57.410548 57.409522 57.409808 57.407175 57.401812 57.408068 57.408085 57.391393 57.397312 57.382265 57.397106 57.397087 57.381575 57.382603 80.070981 80.070974 105.841470 7.231044893204D+02 PT1420.600S 2017-12-17T08:24:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.260007 -0.640574 -0.634572 -0.595655 0.496340 -0.310270 -0.405347 -0.406298 0.355457 -0.395923 -0.395913 0.394213 -0.351960 -0.376316 0.372895 -0.385129 -0.356166 0.226478 0.226778 0.222012 0.220213 0.237396 0.237017 0.225732 0.225600 0.249957 0.252292 0.223636 0.226578 0.283698 0.283827 0.276905 0.277106 0.00000 -9.93806 -9.93511 -9.89613 -9.89522 -9.89515 -9.89335 -9.89329 -9.89158 -9.89018 -9.89014 -9.88970 -9.88837 -0.94310 -0.83494 -0.82550 -0.75894 -0.74653 -0.69957 -0.66566 -0.66417 -0.65214 -0.62421 -0.57018 -0.54981 -0.54442 -0.52247 -0.51442 -0.47148 -0.46923 -0.46785 -0.46274 -0.44846 -0.41643 -0.40485 -0.39162 -0.38323 -0.37948 -0.37167 -0.36422 -0.36316 -0.34766 -0.33727 -0.33406 -0.32712 -0.31261 -0.30459 -0.29615 -0.28918 -0.27777 -0.26388 -0.25619 -0.22045 -0.21551 -0.21092 -0.16460 -0.14563 -0.02813 -0.02354 -0.01004 0.00690 0.05984 0.06290 0.07758 0.09549 0.10468 0.10833 0.10919 0.11157 0.11621 0.12415 0.13055 0.15178 0.15657 0.16249 0.16289 0.16673 0.17031 0.17349 0.17762 0.19093 0.20015 0.20073 0.21653 0.22478 0.23754 0.24073 0.25577 0.26358 0.27549 0.28373 0.29038 0.29679 0.30132 0.31254 0.31436 0.31720 0.32407 0.32600 0.34194 0.34763 0.36102 0.36379 0.36631 0.37048 0.37582 0.37864 0.38370 0.39668 0.39785 0.40386 0.40905 0.41849 0.42024 0.42249 0.43302 0.44076 0.44573 0.44916 0.45440 0.46105 0.46164 0.46658 0.48015 0.48480 0.50596 0.50901 0.50997 0.53204 0.54638 0.55987 0.58802 0.63383 0.63649 0.64639 0.65561 0.66138 0.66289 0.68129 0.68810 0.69082 0.74330 0.75766 0.76294 0.80606 0.81263 0.81944 0.85468 0.88933 0.90461 0.91228 0.92647 0.94001 0.94509 0.95820 0.96097 0.97074 0.98231 1.01576 1.03030 1.05000 1.06169 1.08146 1.09921 1.11574 1.12267 1.14566 1.15262 1.17691 1.18541 1.19314 1.22286 1.28713 1.34122 1.35529 1.38607 1.40955 1.41450 1.47860 1.50129 1.82138 22.28436 22.32802 22.52474 22.54634 22.57194 22.58716 22.59099 22.64200 22.64898 22.68410 22.71384 22.71413 22.78868 22.79162 31.49668 31.50557 41.58793 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.81413 0.76847 0.31870 0.80998 0.90516 0.83854 0.01460 -0.13232 0.00855 1.17433 0.81417 0.74739 0.51963 0.92955 0.82954 0.87448 0.06842 0.22425 0.14273 1.17436 0.81412 0.74984 0.54390 0.90768 0.82655 0.88965 0.03024 0.22768 0.19648 1.17442 0.81416 0.76624 0.31114 0.83674 0.83503 0.89024 -0.08314 0.06435 -0.10457 1.17431 0.81415 0.74163 0.54901 0.90120 0.84436 0.88575 0.10188 0.23357 0.17516 1.17433 0.81418 0.74535 0.52908 0.92308 0.83484 0.87152 0.16687 0.21011 0.12314 0.51143 0.26553 0.51171 0.26471 0.51467 0.27272 0.51470 0.27227 0.51660 0.25451 0.51659 0.25454 0.51556 0.27161 0.51556 0.27160 0.51704 0.23946 0.51282 0.24474 0.51575 0.27336 0.51553 0.27044 0.49612 0.20156 0.49613 0.20155 0.49667 0.20423 0.49682 0.20401 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 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272968 -0.696721 -0.704885 -0.589736 0.488983 -0.288653 -0.400151 -0.396519 0.339624 -0.412074 -0.413018 0.479752 -0.324483 -0.360492 0.495396 -0.421019 -0.392485 0.223040 0.223579 0.212611 0.213032 0.228886 0.228865 0.212824 0.212832 0.243498 0.242442 0.210895 0.214036 0.302320 0.302319 0.299100 0.299168 0.00000 -3.06064969e-01 6.92261855e-01 9.62213603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7779 1.7596 2.4457 3.1117 -55.6581 -97.7462 -96.5992 -4.3026 -7.1871 1.7209 27.6764 -14.4117 -13.2647 -4.3026 -7.1871 1.7209 59.2769 20.1516 0.3496 -39.2523 70.2217 95.5897 -11.7309 3.9492 -0.4992 27.0431 -6306.1278 -514.4094 -651.2967 -25.4522 -140.2364 237.1258 -105.7752 320.9862 -96.3745 -1534.7448 -1436.2239 -189.9409 123.7756 106.3817 117.0394 0 -726.8535948 4.326E-9 6.856E-5 20.57676,-10.7147462,-9.8620138,-3.1989076,-5.3434558,1.2794318 C01 [X(C14H16N2O1)] -0.306065 0.6922619 0.9622136 @ 0.000051093 -0.000071180 -0.000188003 -0.000088245 -0.000054464 -0.000085774 0.000047455 0.000212361 -0.000151303 0.000139980 -0.000108577 -0.000146043 0.000024815 -0.000023598 -0.000068482 -0.000189656 0.000006113 0.000060302 -0.000027066 -0.000004491 0.000061196 -0.000010490 0.000047175 0.000030340 -0.000125207 -0.000094939 -0.000090336 0.000008503 0.000035137 -0.000017653 -0.000003890 -0.000028411 0.000035854 0.000060142 -0.000022978 -0.000029520 0.000101042 0.000061292 0.000042382 0.000129196 0.000076411 0.000094391 -0.000118332 -0.000131415 0.000139193 0.000061046 -0.000002230 -0.000039855 -0.000061549 0.000017527 -0.000032607 -0.000026051 0.000072713 0.000053783 -0.000017496 0.000024735 0.000085719 0.000019146 0.000027429 0.000035063 0.000025646 0.000030770 0.000035534 0.000006946 -0.000027824 -0.000003219 0.000007561 0.000012828 -0.000027214 -0.000014791 -0.000029348 0.000016679 -0.000007489 0.000028424 -0.000016419 -0.000009659 0.000027016 0.000036719 -0.000035157 -0.000028815 -0.000039740 -0.000036738 0.000004261 0.000031125 0.000015329 -0.000010486 -0.000016744 0.000014547 0.000086643 0.000013522 0.000009512 -0.000025061 0.000088316 0.000045384 -0.000107640 -0.000018189 0.000004475 0.000000622 0.000110981 212.16259999999988 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000235572 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11728.inp" -scrdir="/scratch/" chk=000235572-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 000235572 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000234 0.000077 0.077972 0.030141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.096412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.3680751035 202 472 202 61 61 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 33 33 33 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 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.913573 0.000000 5.667407 12.535523 0.000000 2.418506 5.795786 7.965839 0.000000 3.785921 4.274417 9.050452 1.521775 0.000000 1.469527 6.491394 6.545111 1.538800 2.528409 0.000000 4.650687 3.740008 9.712601 2.563945 1.418471 3.389435 0.000000 4.626422 3.739742 9.649964 2.562059 1.418724 3.367473 2.424833 0.000000 1.412514 8.895723 4.258593 3.745163 4.977041 2.461822 5.764744 5.724032 0.000000 5.967575 2.455435 10.825804 3.866235 2.469637 4.619005 1.409070 2.813773 7.015475 0.000000 5.948370 2.455486 10.768960 3.864898 2.469816 4.602660 2.814079 1.408829 6.981600 2.446783 0.000000 6.542286 1.398050 11.335010 4.397762 2.876370 5.139863 2.459571 2.459334 7.570924 1.425051 1.425188 0.000000 2.507444 8.819793 3.753181 4.413166 5.339908 2.901083 6.012026 5.965075 1.415308 7.102886 7.062686 7.591561 0.000000 2.395116 10.224504 3.744064 4.804476 6.173536 3.736553 6.980702 6.935991 1.416048 8.288107 8.249970 8.875804 2.444003 0.000000 4.265584 11.287489 1.402334 6.570189 7.686042 5.168580 8.378293 8.319650 2.856269 9.528152 9.475991 10.050466 2.468457 2.462841 0.000000 3.776840 10.083961 2.459336 5.819293 6.743036 4.313750 7.377059 7.321395 2.449964 8.427138 8.377860 8.902390 1.413295 2.816680 1.420932 0.000000 3.700605 11.327670 2.458467 6.116808 7.415728 4.911082 8.180632 8.127059 2.450609 9.442373 9.395397 10.014719 2.824505 1.405893 1.426421 2.442229 0.000000 2.611978 6.285717 8.153704 1.105795 2.177698 2.155650 3.425984 2.731070 3.952742 4.613268 4.118757 4.911181 4.784049 4.832529 6.762022 6.143559 6.176943 0.000000 2.623826 6.287498 8.182781 1.105627 2.178012 2.157428 2.726218 3.431342 3.972896 4.116461 4.617973 4.912749 4.799775 4.860768 6.790040 6.164822 6.207774 1.777821 0.000000 2.124807 6.373609 6.517443 2.191889 2.796891 1.110380 3.199585 3.799195 2.762832 4.369607 4.829815 5.085606 2.860154 4.085166 5.195165 4.211566 5.119591 3.087700 2.514516 0.000000 2.124702 6.354729 6.492232 2.191130 2.785952 1.110390 3.809623 3.158132 2.748350 4.832143 4.332229 5.067722 2.842690 4.067677 5.170566 4.189149 5.097220 2.518960 3.088683 1.801712 0.000000 4.547406 4.618317 9.510553 2.768469 2.177042 3.477495 1.097642 3.423464 5.624185 2.165716 3.911657 3.446987 5.936693 6.757624 8.189720 7.263890 7.943900 3.749809 2.521113 3.083887 4.153519 0.000000 4.502538 4.618276 9.395740 2.764827 2.177036 3.438855 3.423294 1.097680 5.549060 3.911389 2.165642 3.446932 5.851301 6.674445 8.081969 7.162428 7.844682 2.530989 3.757202 4.124796 3.022098 4.336243 0.000000 6.736430 2.695562 11.437872 4.739093 3.458291 5.430064 2.175917 3.911049 7.737199 1.097322 3.444255 2.186330 7.778702 8.995914 10.170194 9.059163 10.118240 5.559628 4.814701 5.016734 5.730650 2.489607 5.008666 0.000000 6.706255 2.695510 11.342092 4.737252 3.458594 5.405427 3.911375 2.175898 7.682599 3.444218 1.097342 2.186416 7.713409 8.933431 10.083211 8.977575 10.040237 4.818989 5.566067 5.718957 4.968417 5.008955 2.489844 4.356179 0.000000 2.798142 7.920411 4.622463 4.124958 4.770226 2.597758 5.359285 5.318035 2.191120 6.321659 6.286290 6.753957 1.094269 3.445095 3.448339 2.165145 3.918572 4.635307 4.641629 2.363181 2.353188 5.380445 5.306774 6.985526 6.928613 0.000000 2.572105 10.467109 4.635372 4.795689 6.269586 4.037489 7.109647 7.071245 2.165115 8.471767 8.439097 9.085910 3.428407 1.094658 3.459034 3.911226 2.180133 4.676813 4.706425 4.519159 4.505325 6.852197 6.780315 9.189402 9.135867 4.342863 0.000000 4.672016 10.229779 2.700388 6.500212 7.245165 4.963001 7.796095 7.738845 3.438930 8.719826 8.668075 9.139926 2.171619 3.913817 2.182703 1.097177 3.440730 6.895115 6.913481 4.728134 4.706617 7.725229 7.621657 9.306662 9.220343 2.477388 5.008310 0.000000 4.562349 12.334361 2.698201 6.970698 8.335527 5.870264 9.114580 9.060279 3.439991 10.410965 10.362839 11.002869 3.921573 2.167488 2.188560 3.440384 1.097114 6.948626 6.982132 6.120858 6.098459 8.838735 8.738015 11.083002 11.002562 5.015677 2.507013 4.354097 0.000000 8.468938 1.015242 13.012145 6.375787 4.873372 7.052623 4.562219 4.072416 9.429955 3.377574 2.672631 2.107195 9.325652 10.758246 11.780955 10.566762 11.844922 6.741137 6.969040 7.031776 6.785476 5.512033 4.777358 3.707575 2.480297 8.415952 11.010009 10.683219 12.853565 0.000000 8.478120 1.015236 13.044528 6.376323 4.873287 7.059689 4.072610 4.561934 9.447136 2.672553 3.377629 2.107137 9.346323 10.778505 11.809830 10.593441 11.870716 6.965739 6.741546 6.813157 7.021153 4.777282 5.511959 2.480322 3.707545 8.433607 11.027499 10.711768 12.880532 1.743288 0.000000 6.229284 13.392175 1.014767 8.599619 9.771343 7.245903 10.463765 10.396231 4.854894 11.627712 11.566242 12.160062 4.574132 4.071721 2.110180 3.379056 2.673776 8.717901 8.753334 7.279958 7.249937 10.226992 10.102927 12.247471 12.143562 5.515691 4.794654 3.711502 2.481840 13.874648 13.910109 0.000000 6.266965 12.668054 1.014753 8.456394 9.422569 6.974564 10.033498 9.965589 4.859542 11.062075 10.999794 11.531434 4.085852 4.568226 2.110751 2.680325 3.380447 8.706657 8.736749 6.856965 6.827821 9.864359 9.740456 11.645530 11.540179 4.780804 5.527994 2.490452 3.709788 13.122665 13.158571 1.742728 0.000000 C14H16N2O 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 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:7,8,10,11,16,17,13,14,4,6,5,12,15,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:33ONNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s1;s7;s8;s2s10s11;s9;s9;s3;s13s15;s14s15;s4;s4;s6;s6;s7;s8;s10;s11;s13;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5497509 0.1363661 0.1315299 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= 9045 NPrTT= 46158 LenC2= 7530 LenP2D= 24397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.571761777364 -726.675042770314 -0.103280992950 -726.842274262842 -0.167231492528 -726.841182635694 0.001091627148 -726.853033986827 -0.011851351133 -726.853532249208 -0.000498262381 -726.853538118457 -0.000005869249 -726.853542802878 -0.000004684422 -726.853628118478 -0.000085315600 -726.853628318015 -0.000000199536 -726.853628446600 -0.000000128585 -726.853628633881 -0.000000187282 -726.853628645843 -0.000000011961 -726.853628646021 -0.000000000179 -726.853628646042 -0.000000000020 -726.853628646063 -0.000000000021 -726.853628646 16 7.231043619159e+02 -3.787174881322e+03 1.289848815657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 4.82D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.36D+02 1.83D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 4.65D-01 1.03D-01. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 2.63D-04 2.24D-03. 67 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.87D-08 1.43D-05. 10 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.35D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 6.65D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.039 18.041 142.116 -1.764 0.231 119.272 423.632 47.890 287.794 -4.598 0.523 229.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.500S 2017-12-17T08:31:40.000+01:00 -18.76787 -14.00344 -13.99421 -9.94485 -9.93808 -9.93806 -9.93511 -9.89612 -9.89522 -9.89515 -9.89335 -9.89328 -9.89158 -9.89018 -9.89014 -9.88970 -9.88837 -0.94310 -0.83494 -0.82550 -0.75895 -0.74654 -0.69957 -0.66565 -0.66417 -0.65214 -0.62421 -0.57018 -0.54981 -0.54442 -0.52247 -0.51442 -0.47148 -0.46923 -0.46785 -0.46274 -0.44846 -0.41643 -0.40485 -0.39162 -0.38323 -0.37948 -0.37167 -0.36421 -0.36316 -0.34766 -0.33727 -0.33406 -0.32711 -0.31261 -0.30459 -0.29615 -0.28918 -0.27777 -0.26388 -0.25619 -0.22045 -0.21551 -0.21093 -0.16459 -0.14564 -0.02812 -0.02355 -0.01003 0.00690 0.05984 0.06290 0.07758 0.09549 0.10469 0.10833 0.10919 0.11158 0.11621 0.12415 0.13056 0.15179 0.15658 0.16249 0.16289 0.16673 0.17030 0.17349 0.17763 0.19094 0.20015 0.20073 0.21654 0.22479 0.23754 0.24072 0.25578 0.26357 0.27548 0.28372 0.29042 0.29680 0.30137 0.31256 0.31438 0.31720 0.32408 0.32601 0.34193 0.34760 0.36102 0.36379 0.36632 0.37048 0.37578 0.37865 0.38368 0.39666 0.39785 0.40386 0.40905 0.41846 0.42021 0.42254 0.43302 0.44079 0.44573 0.44915 0.45438 0.46103 0.46165 0.46658 0.48015 0.48482 0.50596 0.50901 0.50998 0.53201 0.54637 0.55988 0.58802 0.63382 0.63649 0.64633 0.65557 0.66137 0.66287 0.68126 0.68808 0.69083 0.74329 0.75764 0.76293 0.80606 0.81261 0.81944 0.85466 0.88933 0.90462 0.91229 0.92646 0.94000 0.94510 0.95820 0.96098 0.97074 0.98232 1.01574 1.03028 1.04999 1.06165 1.08144 1.09921 1.11574 1.12269 1.14569 1.15262 1.17694 1.18540 1.19319 1.22286 1.28712 1.34120 1.35529 1.38608 1.40955 1.41448 1.47860 1.50127 1.82134 22.28435 22.32803 22.52474 22.54634 22.57194 22.58716 22.59098 22.64200 22.64898 22.68411 22.71384 22.71413 22.78868 22.79162 31.49668 31.50557 41.58793 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 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272920 -0.696741 -0.704936 -0.589801 0.489138 -0.288597 -0.400197 -0.396660 0.339462 -0.412202 -0.412994 0.479902 -0.324417 -0.360505 0.495470 -0.420914 -0.392538 0.223047 0.223607 0.212596 0.213020 0.228875 0.228874 0.212833 0.212825 0.243479 0.242433 0.210881 0.214037 0.302332 0.302331 0.299104 0.299176 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 16 17 O N N C C C C C C C C C C C C C C -0.272920 -0.092079 -0.106656 -0.143147 0.489138 0.137019 -0.171321 -0.167786 0.339462 -0.199370 -0.200169 0.479902 -0.080938 -0.118072 0.495470 -0.210033 -0.178501 0.00000 4.31790566e-01 1.14545629e+00 9.54350197e-03 2.62039366e+02 1.80409845e+01 1.42115628e+02 -1.76381224e+00 2.30799875e-01 1.19272478e+02 -14.0793 -0.0006 -0.0001 0.0006 3.6756 4.3363 8.0762 27.7978 34.1454 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2201 27.5282 34.1429 57.4622 106.8832 134.7719 157.7153 173.8184 238.8172 270.6527 294.6184 319.2661 322.5541 328.6432 352.5530 359.8955 385.1837 392.8066 410.2924 413.7246 428.3949 489.6976 512.0469 535.6549 547.1943 636.5248 640.1484 711.8151 723.2797 729.6985 790.4874 792.1793 812.3125 816.9256 819.6707 822.2573 826.3006 843.9899 910.2148 935.3986 938.2779 953.1863 982.3154 995.3275 1001.7681 1003.2327 1015.4222 1038.5402 1068.1345 1125.7908 1129.8972 1174.4333 1175.4285 1187.1332 1208.9088 1219.8059 1274.0225 1292.6035 1303.1670 1311.3609 1312.5620 1319.3789 1367.7377 1385.2256 1387.3771 1433.5241 1437.8891 1471.2130 1486.2766 1511.1075 1521.1984 1582.5136 1586.3650 1632.3498 1632.4765 1644.1237 1647.3607 2944.2786 3001.3572 3002.0882 3063.5155 3107.2168 3108.9566 3118.6748 3122.0976 3129.3038 3136.3161 3157.2938 3162.5205 3569.7185 3575.4354 3710.1903 3716.0611 3.7913 3.6547 5.1868 4.3938 5.1101 2.3056 4.8302 5.3541 4.6800 1.2036 2.5544 1.6150 1.0552 2.2295 6.8870 1.0441 3.6721 2.5175 2.7282 2.7808 5.2059 3.7881 2.2449 5.2906 2.9143 6.6638 6.6426 3.3426 3.4164 5.4763 3.7069 1.3081 1.2711 1.3986 1.3854 2.0353 5.7134 4.2348 1.3874 1.4001 1.3441 1.3561 6.8320 2.6520 2.8165 1.5148 1.4338 1.3698 3.8778 1.1943 1.2222 1.1599 1.2420 1.0979 2.5324 2.3422 1.1796 1.4402 1.9287 1.9077 3.2004 1.2577 1.6686 5.4781 3.3740 3.2732 3.5434 1.0968 1.1312 2.6339 3.1201 6.6777 7.2232 1.6798 1.5311 2.1505 3.0819 1.0548 1.0617 1.1042 1.1042 1.0867 1.0867 1.0890 1.0886 1.0963 1.0972 1.0940 1.0952 1.0448 1.0447 1.1040 1.1040 0.0000 0.0016 0.0036 0.0085 0.0344 0.0247 0.0708 0.0953 0.1573 0.0519 0.1306 0.0970 0.0647 0.1419 0.5044 0.0797 0.3210 0.2289 0.2706 0.2804 0.5629 0.5352 0.3468 0.8944 0.5141 1.5907 1.6038 0.9979 1.0530 1.7180 1.3647 0.4836 0.4942 0.5499 0.5484 0.8108 2.2984 1.7773 0.6773 0.7218 0.6972 0.7260 3.8842 1.5480 1.6653 0.8983 0.8710 0.8705 2.6067 0.8918 0.9194 0.9426 1.0110 0.9116 2.1805 2.0533 1.1281 1.4178 1.9298 1.9329 3.2486 1.2899 1.8391 6.1933 3.8264 3.9631 4.3164 1.3987 1.4723 3.5436 4.2539 9.8531 10.7100 2.6372 2.4040 3.4249 4.9278 5.3873 5.6350 5.8635 6.1056 6.1817 6.1884 6.2407 6.2519 6.3253 6.3590 6.4252 6.4535 7.8441 7.8685 8.9540 8.9826 0.3773 0.1787 1.0231 0.8188 1.2804 4.7282 0.0204 3.9023 5.3097 319.8528 4.9855 141.3173 14.7739 168.3602 0.0347 0.6968 6.0886 0.7820 0.0264 0.0130 0.5943 3.8790 22.9831 12.6387 24.5790 0.6775 0.1255 0.3833 1.1176 32.5962 1.6717 13.5723 19.9788 33.7079 31.8870 66.0728 1.0998 27.2771 0.1545 2.5794 0.1704 0.0400 104.2978 25.6253 0.0754 0.1837 0.3575 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