Gaussian 09 GINC-KIMIK2021 CBGUSER 000253724 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12351.inp" -scrdir="/scratch/" chk=000253724.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 000253724 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 19 11 13 10 26 12 27 14 29 11 15 16 16 17 17 19 18 19 18 30 31 11 12 20 21 13 22 14 23 24 25 17 18 28 32 1.4363 1.4551 1.4305 0.9879 1.4201 1.0027 1.4446 0.982 1.4784 1.4095 1.4126 1.3463 1.4036 1.372 1.3485 1.3667 1.3798 1.3933 1.0145 1.0159 1.5529 1.5512 1.1163 1.1208 1.5496 1.1131 1.5352 1.1129 1.1049 1.1063 1.4561 1.4251 1.086 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 11 10 12 14 11 11 15 16 17 18 18 18 30 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 5 5 17 5 5 6 6 6 7 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 15 16 16 17 19 19 30 31 31 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 17 18 18 6 28 28 7 15 15 9 15 15 8 32 32 111.2831 109.8023 111.0036 109.8338 127.6838 125.6999 106.616 106.1831 115.0794 119.0457 119.3061 116.6162 114.5111 103.8614 111.432 110.0942 105.41 114.7284 111.0597 106.5817 107.5029 105.1045 112.9023 110.7011 113.4467 105.5342 114.5132 108.0623 104.8001 111.7821 111.99 106.0168 108.2461 103.361 113.8734 113.1987 111.3212 103.559 109.3967 109.4524 111.4949 112.4627 110.2406 105.3264 137.1192 117.5438 112.5031 121.9088 125.577 128.1236 109.3599 122.5152 116.8671 118.9316 124.0784 126.8573 117.689 115.4499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 17 17 19 19 18 18 30 30 31 31 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 18 18 5 5 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 10 21 12 14 23 11 12 20 10 13 22 13 24 25 1 10 21 1 10 21 17 18 17 18 6 28 6 28 5 28 7 15 6 15 8 32 9 15 7 32 8 15 8 15 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 6 7 6 7 8 9 8 9 108.0343 -13.2752 -134.4236 22.2161 -100.3308 141.5181 -174.386 72.6041 -51.0831 -151.57 -36.8521 88.71 -177.9798 63.0394 -57.847 -174.8572 -57.0528 71.3659 5.3716 123.1759 -108.4053 179.1789 -2.1037 -1.015 177.7024 -179.1049 2.0407 1.0841 -177.7703 -0.6485 178.1558 -179.6196 -0.0299 178.6072 -0.9337 -0.5906 -179.8369 174.8698 -1.2667 1.742 -178.9971 155.8228 -28.2599 11.3897 -172.693 -118.4474 124.2899 -2.688 -1.163 -118.4257 114.5964 121.3379 4.0753 -122.9026 -112.9101 125.8345 4.324 135.0553 13.7999 -107.7106 10.2276 -111.0278 127.4617 -136.8073 -17.9081 110.5741 -21.6613 97.2379 -134.2799 99.7126 -141.3882 -12.9061 -173.9752 -56.4501 67.964 68.404 -174.0709 -49.6567 -61.0287 56.4964 -179.0894 0.6705 -179.7123 -178.3452 1.272 -178.7112 5.4503 -0.1063 -175.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8943 LenP2D= 29681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00097 0.00474 0.00540 0.00861 0.01083 0.01169 0.01413 0.01461 0.01641 0.01808 0.01930 0.01938 0.02072 0.02203 0.02621 0.03238 0.03357 0.03388 0.03805 0.04371 0.05085 0.05118 0.05324 0.05818 0.06072 0.06104 0.06309 0.06678 0.06828 0.07692 0.08035 0.08925 0.10923 0.11690 0.13392 0.13671 0.15194 0.15834 0.15965 0.15988 0.16029 0.16231 0.16737 0.18161 0.18479 0.19649 0.21118 0.23203 0.23608 0.24416 0.24918 0.24968 0.25239 0.25937 0.26670 0.27760 0.28207 0.31521 0.32021 0.32277 0.32358 0.32910 0.33034 0.33159 0.33259 0.34608 0.35179 0.36250 0.36689 0.38191 0.38274 0.39762 0.40875 0.41117 0.42897 0.43394 0.44360 0.45086 0.45665 0.46801 0.47187 0.48647 0.49464 0.50192 0.50948 0.52748 0.53415 0.53949 0.89285 RFO step: Lambda=-6.37213642D-08. 1 2 0.00056145 0.00000029 0.00000148 0.00000145 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 A56 A57 A58 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.78963 2.81424 2.76648 1.87070 2.74115 1.89758 2.79662 1.86618 2.79460 2.67294 2.65687 2.53324 2.66253 2.59052 2.56738 2.59698 2.58996 2.60011 1.94683 1.92756 2.93250 2.92866 2.09308 2.08833 2.92799 2.09276 2.91671 2.08102 2.09000 2.09484 2.71575 2.70348 2.05063 2.06816 1.91654 1.90243 1.89728 1.94256 2.23855 2.19265 1.84879 1.82813 1.97345 2.07812 2.14743 2.01151 2.09034 1.89664 1.95736 1.92675 1.82424 1.94018 1.91661 1.88955 1.85235 1.88796 2.00357 1.90340 1.92310 1.94124 2.04711 1.89335 1.78996 1.88190 1.90289 1.81236 1.92345 1.85594 1.99112 1.96597 1.90806 1.83423 1.93543 1.92909 1.91125 1.94520 1.90795 1.83651 2.38137 2.06521 1.98457 2.11533 2.18184 2.19580 1.92666 2.16039 2.03984 2.05162 2.19165 2.23683 2.03288 2.01347 2.05999 -0.09939 -2.16288 0.45884 -1.68061 2.53644 3.06317 1.05531 -1.08803 -2.01137 0.04060 2.20487 2.97744 0.91381 -1.20504 2.91568 -1.30203 0.86524 -0.12777 1.93771 -2.17820 -3.06560 0.06004 -0.00694 3.11870 3.07601 -0.01065 0.01452 -3.07214 -0.01535 3.06886 -3.10400 0.01030 3.09562 -0.01519 0.02851 -3.11880 3.12747 -0.02648 -0.00773 3.13952 -2.85538 0.29969 0.00805 -3.12007 -2.39325 1.80363 -0.35318 -0.30048 -2.38679 1.73959 1.76613 -0.32018 -2.47699 -1.46353 2.61727 0.61030 2.76812 0.56573 -1.44124 0.68553 -1.51686 2.75936 -2.75687 -0.66277 1.52573 -0.62479 1.46932 -2.62537 1.36687 -2.82221 -0.63371 -3.13360 -1.05372 1.05956 1.11905 -3.08426 -0.97098 -1.09973 0.98014 3.09342 -0.00190 3.11306 -3.13100 -0.01604 -3.08719 0.04085 0.03692 -3.11823 0.00002 0.00002 0.00004 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00009 0.00008 0.00020 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00003 0.00007 -0.00003 -0.00005 0.00003 -0.00001 -0.00005 -0.00002 -0.00011 0.00005 0.00001 0.00002 0.00000 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0.00023 0.00032 0.00008 0.00017 0.00035 0.00032 0.00029 0.00031 0.00028 0.00025 0.00028 0.00026 0.00023 -0.00041 -0.00034 -0.00045 -0.00042 -0.00035 -0.00047 -0.00047 -0.00040 -0.00052 0.00023 0.00017 0.00021 0.00027 0.00020 0.00025 0.00027 0.00021 0.00025 -0.00027 -0.00045 -0.00026 -0.00033 -0.00051 -0.00032 -0.00037 -0.00055 -0.00035 0.00019 -0.00029 0.00089 0.00041 0.00053 0.00044 -0.00045 -0.00054 2.78969 2.81423 2.76658 1.87067 2.74122 1.89764 2.79685 1.86621 2.79462 2.67299 2.65686 2.53326 2.66257 2.59061 2.56737 2.59697 2.58998 2.60013 1.94684 1.92757 2.93243 2.92875 2.09305 2.08831 2.92798 2.09272 2.91669 2.08102 2.08998 2.09481 2.71565 2.70352 2.05064 2.06817 1.91653 1.90238 1.89712 1.94224 2.23848 2.19275 1.84879 1.82815 1.97341 2.07815 2.14732 2.01147 2.09044 1.89665 1.95729 1.92677 1.82430 1.94022 1.91653 1.88955 1.85239 1.88787 2.00356 1.90339 1.92317 1.94128 2.04700 1.89332 1.79002 1.88185 1.90299 1.81243 1.92332 1.85593 1.99121 1.96595 1.90805 1.83425 1.93528 1.92902 1.91122 1.94529 1.90808 1.83653 2.38132 2.06522 1.98454 2.11533 2.18186 2.19576 1.92665 2.16042 2.03989 2.05159 2.19162 2.23683 2.03289 2.01345 2.05987 -0.09953 -2.16307 0.45876 -1.68077 2.53637 3.06476 1.05685 -1.08636 -2.01139 0.04061 2.20491 2.97940 0.91587 -1.20299 2.91620 -1.30146 0.86589 -0.12778 1.93774 -2.17810 -3.06593 0.05881 -0.00680 3.11795 3.07599 -0.01036 0.01407 -3.07228 -0.01480 3.06910 -3.10396 0.00985 3.09484 -0.01542 0.02862 -3.11927 3.12790 -0.02613 -0.00792 3.13991 -2.85514 0.30001 0.00813 -3.11990 -2.39291 1.80395 -0.35289 -0.30018 -2.38650 1.73984 1.76641 -0.31992 -2.47676 -1.46393 2.61693 0.60985 2.76770 0.56538 -1.44171 0.68506 -1.51726 2.75884 -2.75664 -0.66260 1.52595 -0.62452 1.46952 -2.62512 1.36714 -2.82200 -0.63345 -3.13387 -1.05418 1.05930 1.11872 -3.08477 -0.97130 -1.10010 0.97960 3.09307 -0.00171 3.11277 -3.13012 -0.01563 -3.08666 0.04129 0.03647 -3.11877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.002795 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 19 11 13 10 26 12 27 14 29 11 15 16 16 17 17 19 18 19 18 30 31 11 12 20 21 13 22 14 23 24 25 17 18 28 32 1.4762 1.4892 1.464 0.9899 1.4506 1.0042 1.4799 0.9875 1.4788 1.4145 1.406 1.3405 1.4089 1.3708 1.3586 1.3743 1.3705 1.3759 1.0302 1.02 1.5518 1.5498 1.1076 1.1051 1.5494 1.1074 1.5435 1.1012 1.106 1.1085 1.4371 1.4306 1.0851 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 10 12 14 11 11 15 16 17 18 18 18 30 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 5 5 17 5 5 6 6 6 7 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 15 16 16 17 19 19 30 31 31 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 17 18 18 6 28 28 7 15 15 9 15 15 8 32 32 109.8096 109.0011 108.7059 111.3006 128.2597 125.6294 105.9278 104.7443 113.0702 119.0677 123.0385 115.2511 119.7675 108.6693 112.1483 110.3945 104.5211 111.1639 109.8134 108.2633 106.1316 108.1722 114.7958 109.0569 110.1857 111.2248 117.2907 108.481 102.5572 107.8248 109.0274 103.8406 110.2055 106.3378 114.083 112.642 109.3239 105.0935 110.8917 110.5287 109.5067 111.4516 109.3175 105.2242 136.4423 118.328 113.7072 121.1997 125.0104 125.81 110.3893 123.7811 116.8742 117.5491 125.5724 128.1608 116.4754 115.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 17 17 19 19 18 18 30 30 31 31 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 18 18 5 5 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 10 21 12 14 23 11 12 20 10 13 22 13 24 25 1 10 21 1 10 21 17 18 17 18 6 28 6 28 5 28 7 15 6 15 8 32 9 15 7 32 8 15 8 15 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 6 7 6 7 8 9 8 118.0286 -5.6947 -123.9241 26.2895 -96.2917 145.3275 175.5066 60.4647 -62.3395 -115.2432 2.3261 126.3295 170.5948 52.3573 -69.0435 167.0559 -74.6009 49.5746 -7.3204 111.0227 -124.8017 -175.6461 3.4398 -0.3974 178.6886 176.2422 -0.6102 0.8318 -176.0206 -0.8797 175.8329 -177.8459 0.5902 177.3659 -0.8703 1.6332 -178.6941 179.1908 -1.5174 -0.4429 179.8814 -163.601 17.171 0.4614 -178.7666 -137.1231 103.3404 -20.2358 -17.2163 -136.7527 99.6711 101.1916 -18.3449 -141.9211 -83.854 149.9584 34.9676 158.6014 32.4137 -82.5771 39.2781 -86.9095 158.0996 -157.9573 -37.9736 87.4181 -35.7979 84.1857 -150.4226 78.3158 -161.7006 -36.3089 -179.5421 -60.3739 60.7081 64.117 -176.7148 -55.6328 -63.0101 56.1581 177.2401 -0.1089 178.3652 -179.3934 -0.9192 -176.8827 2.3407 2.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322027 0.000000 3.565564 3.329710 0.000000 3.628829 5.373369 2.680328 0.000000 2.336790 3.467031 4.232071 4.863298 0.000000 4.059516 5.721895 5.825922 5.749852 2.294285 0.000000 5.886603 6.303966 6.916718 7.565113 3.594071 2.496075 0.000000 5.994865 5.086092 6.518864 7.978795 3.791239 4.149922 2.440162 0.000000 4.792125 2.910493 5.110804 7.015281 3.246051 4.822780 4.243055 2.351638 0.000000 2.411695 1.430550 2.367004 4.152491 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85938 0.94227 0.90605 0.99476 1.27122 1.17226 0.18629 0.43563 0.36491 1.13228 0.85953 0.93947 0.91507 1.34149 0.97513 1.14837 0.53905 0.22383 0.39372 1.13225 0.85956 0.93616 0.91491 1.19767 1.26292 1.01159 0.41089 0.44615 0.29179 1.13227 0.85958 0.93677 0.91095 1.16198 1.15266 1.14896 0.40845 0.40227 0.36171 1.15924 0.83091 0.82843 0.72451 0.98779 0.97754 1.11184 0.13397 0.08758 0.36932 1.15984 0.83024 0.89215 0.77179 0.89569 1.13105 0.87362 -0.04242 0.28853 0.23742 1.15975 0.83033 0.89022 0.73534 0.94174 1.12035 0.86836 0.00579 0.18098 0.23256 1.15973 0.83038 0.88425 0.73275 0.96625 1.06172 0.90723 0.09215 0.13430 0.29291 1.15915 0.83118 0.82650 0.76800 1.05648 0.94596 1.13407 0.25977 0.18388 0.45343 1.17443 0.81398 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6.7437 3.7983 -0.4925 7.7555 -113.4991 -108.4824 -112.7074 -17.8921 -5.4259 5.1336 -1.9362 3.0806 -1.1444 -17.8921 -5.4259 5.1336 7.3001 53.7950 -2.6372 37.6591 -15.1849 -16.5220 -12.5435 -22.8582 -19.0813 9.4884 -4227.0322 -1432.4801 -557.6773 -183.4220 11.2564 -293.4416 29.9966 8.8782 93.9030 -930.7120 -758.2264 -340.6322 105.7002 -29.0621 -88.1845 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567196 0.000000 3.717129 3.189768 0.000000 3.736005 5.245624 2.675105 0.000000 2.394669 3.399722 4.755141 5.087937 0.000000 4.104601 5.604210 6.570835 6.168074 2.299845 0.000000 5.918860 6.146876 7.938503 8.143207 3.588692 2.474781 0.000000 6.033156 4.941181 7.492759 8.492311 3.789744 4.146270 2.454624 0.000000 4.856558 2.847892 5.822599 7.358032 3.259550 4.832858 4.253239 2.343339 0.000000 2.420801 1.463961 2.476618 3.959945 2.553425 4.686514 5.754261 5.156128 3.515624 0.000000 1.476206 2.450660 3.733489 4.479675 1.478841 3.711020 4.994264 4.706538 3.393509 1.551813 0.000000 2.392179 2.501144 1.450553 2.972715 3.680223 5.676067 7.110826 6.684782 4.987959 1.549782 2.452750 0.000000 1.489232 3.690908 2.562388 2.400405 3.429190 5.065208 6.935128 7.002382 5.656860 2.417992 2.426326 1.549427 0.000000 2.487539 4.622329 2.978884 1.479907 3.745800 4.784463 6.848751 7.324572 6.350963 3.189547 3.291111 2.595129 1.543454 0.000000 3.764423 3.774896 5.723349 6.315058 1.414461 2.336945 2.476954 2.398726 2.495998 3.379400 2.603503 4.767735 4.772248 5.039272 0.000000 2.777321 4.700417 5.431634 5.050148 1.405953 1.340532 3.508649 4.549081 4.549193 3.624940 2.566337 4.447107 3.747367 3.613631 2.251419 0.000000 4.564085 5.149703 6.732731 6.862461 2.265739 1.408948 1.370846 2.748938 3.764152 4.569208 3.716638 5.842213 5.579819 5.530442 1.437112 2.177969 0.000000 4.750729 3.661274 6.214998 7.287726 2.642012 3.667652 2.880746 1.374262 1.375922 3.823293 3.372118 5.339227 5.690228 6.132159 1.430618 3.676048 2.462344 0.000000 6.441483 5.958049 8.178769 8.793069 4.074237 3.627820 1.358600 1.370549 3.601151 5.894161 5.287210 7.372656 7.454762 7.556082 2.702924 4.412571 2.276979 2.365833 0.000000 3.037234 2.121344 2.595584 3.812686 2.617537 4.394366 5.402248 4.994467 3.702556 1.107609 2.208172 2.189132 2.884472 3.107251 3.275072 3.497104 4.281585 3.784262 5.604064 0.000000 2.101897 2.463401 4.389620 5.412525 2.115514 4.300266 5.253977 4.615956 3.068635 2.193823 1.105095 3.039721 3.180532 4.280317 2.862545 3.290605 4.095421 3.295243 5.354718 3.045058 0.000000 2.777026 2.562057 2.085416 3.808011 4.271944 6.409262 7.740127 7.084640 5.159674 2.163097 2.854422 1.107442 2.178529 3.512267 5.303723 5.160494 6.490321 5.716652 7.893869 3.059844 3.053569 0.000000 2.086423 4.472407 3.088388 2.651911 4.354345 5.916785 7.878631 7.957964 6.536280 3.366454 3.278178 2.219720 1.101227 2.172517 5.723462 4.584039 6.512410 6.632949 8.418655 3.942415 3.815756 2.421496 0.000000 2.736874 5.510097 4.047901 2.140245 4.055316 4.684863 6.973256 7.748785 6.983752 4.066545 3.799931 3.536860 2.178405 1.105978 5.383243 3.571811 5.660020 6.615850 7.829371 4.029034 4.736002 4.332540 2.479020 0.000000 2.770244 4.356137 3.138081 2.137660 3.222269 4.100231 6.021279 6.556166 5.785382 2.919250 3.109408 2.842525 2.205126 1.108542 4.355132 3.076816 4.763310 5.447089 6.726963 2.493417 4.199459 3.896786 3.104433 1.806433 0.000000 4.288884 0.989930 2.915927 5.296288 4.238614 6.364856 6.863832 5.590671 3.516785 2.016640 3.315607 2.689123 4.106421 4.934450 4.583723 5.475002 5.913509 4.394923 6.630640 2.402156 3.426832 2.738638 4.846667 5.923530 4.669397 0.000000 3.872577 4.058529 1.004155 1.783931 5.034943 6.598914 8.180760 8.015653 6.536577 3.099930 4.157616 2.011644 2.519699 2.471479 6.099967 5.463640 6.946954 6.764141 8.565973 3.033474 4.951576 2.775126 2.956787 3.498399 2.752575 3.858946 0.000000 2.458327 5.130886 5.301589 4.467455 2.175983 2.154932 4.525468 5.620255 5.433318 3.881011 2.842806 4.326355 3.290229 3.007172 3.283655 1.085146 3.233015 4.685579 5.486102 3.834142 3.636182 5.046929 3.974227 2.702586 2.722600 5.863596 5.179763 0.000000 4.504466 6.082244 3.507745 0.987539 5.658208 6.424266 8.451558 9.005745 8.055614 4.768691 5.245991 3.916753 3.285220 2.056002 6.837517 5.427419 7.220007 7.873568 9.190263 4.459379 6.235106 4.788455 3.519652 2.395703 2.490434 6.110721 2.554233 4.798208 0.000000 4.277385 1.834489 4.903606 6.621913 3.120207 5.054441 4.929834 3.290488 1.030219 2.684304 2.835043 4.086294 4.912404 5.719329 2.802065 4.506809 4.204195 2.121358 4.463349 3.032206 2.531511 4.196581 5.761429 6.441020 5.250502 2.538069 5.675563 5.250856 7.377771 0.000000 5.850412 3.537150 6.602807 8.290566 4.259619 5.678300 4.730498 2.451112 1.020020 4.413114 4.392623 5.853834 6.623287 7.334820 3.367290 5.512162 4.492788 2.032486 3.818393 4.572390 3.986542 5.950541 7.484147 7.993247 6.751783 4.049159 7.367388 6.426935 8.988789 1.773483 0.000000 7.531550 6.932634 9.210695 9.839703 5.166538 4.541625 2.090287 2.088348 4.431466 6.947380 6.374575 8.441492 8.546929 8.617221 3.796683 5.440869 3.271510 3.328922 1.094424 6.627792 6.401931 8.953549 9.512844 8.875590 7.761128 7.563153 9.603448 6.501035 10.205768 5.361297 4.446130 0.000000 0.7375772 0.2445197 0.2013865 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8858 LenP2D= 29299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.027468127968 -961.981574993021 0.045893134947 -962.226471129952 -0.244896136931 -962.230920378276 -0.004449248324 -962.287835780566 -0.056915402290 -962.290089419528 -0.002253638962 -962.290467522485 -0.000378102957 -962.290540678745 -0.000073156260 -962.290547596890 -0.000006918145 -962.290712264821 -0.000164667931 -962.290712770732 -0.000000505911 -962.290712699689 0.000000071043 -962.290712925530 -0.000000225841 -962.290712940106 -0.000000014576 -962.290712941232 -0.000000001126 -962.290712941333 -0.000000000101 -962.290712941353 -0.000000000020 -962.290712941 17 9.584702103823e+02 -5.315450252432e+03 1.862179343343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65319383e+00 1.49434927e+00 -1.93746237e-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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001040232 -0.000083426 0.018174765 -0.005843952 0.027831094 0.005680038 0.006617820 -0.006035853 -0.030906540 0.018404667 0.001382158 -0.014689732 -0.008415354 -0.002162276 -0.002317240 0.001269294 -0.006662607 0.000986049 0.002964346 -0.012444183 0.001623857 -0.003237744 -0.003310915 -0.002937017 -0.006095630 -0.005094527 0.008625879 0.000134510 -0.002044060 0.008307926 -0.004812676 -0.005963855 0.005702781 0.000804985 -0.001190368 0.000616141 0.008056792 -0.004482702 0.009252269 -0.001356028 0.001149675 0.001181612 -0.004546503 -0.013957077 0.000734929 -0.012340820 0.005511670 -0.004813747 0.005046805 0.017362224 0.002090849 0.001080748 0.007367477 -0.005069411 0.000171284 0.008836179 0.000700498 0.006141639 -0.005178011 0.005867279 -0.002219448 -0.000507148 -0.012483947 -0.005454777 -0.002545087 0.008596421 -0.001067668 -0.003001813 -0.010038925 -0.003342428 0.001679695 0.004533528 -0.003912652 0.001615895 0.003726124 0.000473354 0.001648905 -0.000198565 -0.003322694 0.001044500 0.003618992 -0.001189273 0.000776655 0.000171665 0.003642410 -0.004173201 -0.004042249 0.012116098 0.002805593 -0.000309234 -0.007020728 -0.000107089 -0.004886967 0.006213391 -0.000067522 0.002501973 0.030906540 0.007485019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.307428419034 -962.307452631742 -0.000024212708 -962.307452485247 0.000000146495 -962.307452805823 -0.000000320576 -962.307452828715 -0.000000022892 -962.307452845806 -0.000000017091 -962.307452846272 -0.000000000465 -962.307452846281 -0.000000000009 -962.307452846319 -0.000000000038 -962.307452846 9 9.581483935971e+02 -5.268078258816e+03 1.838541653400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.823512 -18.818029 -18.816512 -18.775657 -14.078242 -14.010779 -13.996095 -13.989818 -13.985143 -10.033765 -9.999128 -9.997991 -9.995814 -9.995512 -9.989219 -9.971414 -9.958225 -9.954917 -9.948208 -1.007177 -0.986396 -0.981461 -0.951757 -0.946071 -0.896266 -0.854971 -0.823535 -0.779238 -0.745927 -0.733531 -0.703507 -0.662643 -0.607174 -0.601164 -0.583738 -0.577233 -0.545770 -0.531747 -0.529192 -0.509901 -0.493007 -0.484082 -0.465072 -0.461000 -0.460074 -0.441883 -0.436383 -0.433925 -0.410173 -0.409781 -0.406460 -0.392547 -0.379424 -0.365106 -0.361063 -0.350127 -0.343158 -0.332921 -0.312065 -0.298351 -0.284644 -0.271568 -0.267769 -0.254894 -0.240532 -0.238197 -0.234373 -0.220491 -0.192739 -0.191078 -0.061269 -0.043340 -0.036026 -0.003291 0.000460 0.028923 0.043602 0.049085 0.059855 0.063462 0.072807 0.083501 0.095375 0.103440 0.103865 0.120566 0.123507 0.128527 0.131372 0.144107 0.150031 0.154099 0.163903 0.166867 0.179425 0.188199 0.189174 0.202040 0.210154 0.215433 0.216595 0.231743 0.240786 0.245402 0.253082 0.255513 0.273891 0.282241 0.288936 0.297892 0.303745 0.316318 0.319241 0.339210 0.342112 0.345662 0.351287 0.353997 0.361306 0.368670 0.372588 0.375775 0.393321 0.398630 0.400039 0.405262 0.412609 0.428980 0.432184 0.453194 0.464485 0.473843 0.491048 0.497208 0.518676 0.528916 0.539535 0.565367 0.571661 0.588131 0.597136 0.603146 0.615725 0.633237 0.637762 0.647904 0.670308 0.673771 0.681922 0.703729 0.732078 0.736482 0.752614 0.766291 0.783959 0.804214 0.813276 0.818524 0.824594 0.834996 0.840557 0.862841 0.869600 0.885262 0.917666 0.921370 0.934934 0.956110 0.973317 0.976960 0.994783 1.003116 1.023797 1.043254 1.044091 1.074544 1.101754 1.107590 1.122879 1.141825 1.157286 1.184037 1.224785 1.258203 1.267657 1.297498 1.313661 1.350474 1.391718 1.409936 1.475534 1.522377 1.544846 1.610892 1.681855 1.730639 1.750816 22.348578 22.391797 22.454683 22.468134 22.510291 22.539788 22.560114 22.586657 22.611557 22.681704 31.473628 31.485733 31.520973 31.557644 31.575950 41.426529 41.468581 41.510233 41.527005 29.119034 29.117282 29.118117 29.117830 22.044518 22.045296 22.046483 22.046102 22.045939 15.959584 15.957992 15.957804 15.957218 15.958893 15.957963 15.954853 15.953642 15.953119 15.956158 2.242644 2.535878 2.556647 1.994072 2.467334 1.854371 1.959391 2.035734 2.124093 1.867611 1.833992 1.798727 1.744607 1.690019 1.713931 1.661595 1.717911 1.571804 1.388376 1.538274 1.656826 1.545966 1.625585 1.645703 1.528160 1.427674 1.684102 1.471982 1.594187 1.667984 1.461746 1.427479 1.494769 1.588325 1.557755 1.995223 1.488869 2.019960 2.170483 1.493656 2.179741 2.234515 2.207184 2.273658 1.830485 1.980983 2.153640 1.491148 1.979430 1.778329 1.853811 1.846330 1.931620 1.767961 1.789552 1.972040 1.804098 1.833395 1.882479 1.654777 1.580762 1.697794 1.593058 1.625090 1.862167 1.902333 1.775932 1.952302 2.154659 1.887246 1.783835 1.716427 1.846722 1.709362 1.874083 1.823693 1.857336 1.855999 1.731869 2.146492 2.127277 1.968784 1.492252 1.410980 1.537839 1.739293 1.588626 1.726548 1.592941 1.592295 1.349288 1.972171 2.018593 1.691912 1.637003 1.946446 1.809785 2.395886 2.089471 2.265618 1.909581 1.853153 2.280595 2.103017 2.112377 2.029028 1.962816 2.463266 2.535537 1.984333 1.839930 2.226625 1.691490 2.003541 2.159425 2.494683 2.641126 2.379288 2.122454 3.445418 2.334191 2.178234 2.301604 2.742143 2.628926 2.143201 2.190378 2.271066 2.062298 2.160139 2.321956 2.207787 2.421659 2.519865 2.637996 2.676664 2.725427 2.720038 3.238424 2.723238 2.860718 2.677895 2.788545 2.786334 2.657926 2.708082 2.784344 2.831893 2.891026 2.626533 2.853529 2.720246 2.865735 2.890495 2.979219 2.983806 2.882034 2.727867 2.969527 2.874793 2.843458 3.004935 2.768388 2.926648 2.958244 2.994617 3.093359 3.255577 3.489277 3.441615 3.918854 3.948429 4.079450 4.328195 4.634210 4.605360 5.207052 4.993810 57.409263 57.414149 57.403875 57.406969 57.398302 57.401229 57.389311 57.401082 57.375953 57.390305 80.070636 80.071526 80.070450 80.071813 80.068261 105.850273 105.848269 105.843805 105.845268 9.581483935971D+02 PT5708.500S 2018-02-15T01:22:56.000+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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.265092 -0.467939 -0.463892 -0.475603 -0.211111 -0.037904 0.034565 -0.061673 -0.618428 -0.114727 -0.128660 -0.191263 -0.070452 -0.381875 0.125821 -0.190002 -0.122235 0.126712 -0.386320 0.302033 0.284284 0.264682 0.266928 0.225681 0.242086 0.368501 0.380734 0.280050 0.372363 0.348271 0.323448 0.241016 0.00000 -14.01078 -13.99609 -13.98982 -13.98514 -10.03376 -9.99913 -9.99799 -9.99581 -9.99551 -9.98922 -9.97141 -9.95823 -9.95492 -9.94821 -1.00718 -0.98640 -0.98146 -0.95176 -0.94607 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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1.06214 0.42151 0.39909 0.34317 1.13229 0.85961 0.93509 0.91725 1.12774 1.13802 1.18631 0.38693 0.40828 0.40533 1.15922 0.83095 0.82675 0.72176 0.97334 0.97676 1.13184 0.10104 0.07582 0.40718 1.15987 0.83019 0.89519 0.77625 0.90190 1.12091 0.87158 -0.07299 0.28212 0.27044 1.15980 0.83027 0.89389 0.74636 0.94902 1.10118 0.86721 -0.01574 0.16841 0.27521 1.15973 0.83039 0.88471 0.72678 0.97266 1.06743 0.89736 0.06438 0.14615 0.31546 1.15908 0.83126 0.81956 0.76213 1.02109 0.94940 1.17896 0.21913 0.18748 0.53126 1.17444 0.81403 0.74591 0.54549 0.88448 0.73704 0.93214 0.05700 -0.00162 0.19548 1.17446 0.81403 0.74891 0.58808 0.76060 0.85064 0.91387 0.02236 0.12689 0.12540 1.17442 0.81401 0.73950 0.58148 0.84442 0.92304 0.79133 0.07463 0.19514 0.04992 1.17446 0.81396 0.74685 0.57088 0.81156 0.88605 0.84616 0.09529 0.01787 0.13111 1.17443 0.81420 0.74720 0.62720 0.78482 0.93598 0.86019 0.10470 0.16532 0.14620 1.17420 0.81410 0.75171 0.29567 0.80224 0.94536 0.88866 -0.02072 -0.01730 0.22457 1.17443 0.81415 0.78176 0.43372 0.95248 0.79467 0.81869 0.10534 0.11040 0.21287 1.17434 0.81406 0.77052 0.37730 0.89201 0.86648 0.82037 -0.01322 0.21314 0.21266 1.17440 0.81411 0.77529 0.23075 0.88627 0.87315 0.79218 0.05905 0.06226 0.18352 1.17446 0.81424 0.78095 0.47710 0.95917 0.83941 0.76140 0.16387 0.20533 0.21655 0.51134 0.22448 0.51103 0.20846 0.51319 0.21768 0.51522 0.21058 0.51358 0.24984 0.51436 0.25169 0.47565 0.13924 0.45730 0.15301 0.51106 0.21636 0.47888 0.13920 0.47005 0.13552 0.48810 0.18626 0.51595 0.24178 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.265005 -0.502585 -0.465623 -0.496845 -0.204653 -0.035460 0.024411 -0.065055 -0.659346 -0.084373 -0.125242 -0.187878 -0.094180 -0.360228 0.141513 -0.198522 -0.127671 0.149027 -0.392485 0.264184 0.280507 0.269127 0.274206 0.236576 0.233953 0.385113 0.389687 0.272575 0.381928 0.394431 0.325643 0.242266 0.00000 3.27257131e+00 1.06396841e+00 -6.89196956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3180 2.7043 -1.7518 8.9203 -117.3325 -112.6801 -110.7275 -23.4921 -2.6296 4.3750 -3.7525 0.9000 2.8525 -23.4921 -2.6296 4.3750 40.7766 34.5767 -15.7701 42.0893 -49.9575 -12.4396 -2.0773 -16.1655 -19.6809 24.0220 -4861.0826 -1449.1898 -437.0153 -407.9581 112.8796 -333.8957 55.7830 109.3399 102.0810 -1083.7804 -844.5328 -304.1808 159.9535 37.3009 -83.8388 0 -962.3074528 5.703E-9 2.503E-5 -2.7898816,0.669098,2.1207836,-17.4658104,-1.9550739,3.2527113 C01 [X(C10H13N5O4)] 3.2725713 1.0639684 -0.689197 @ -0.000011613 -0.000044544 0.000029805 0.000010019 0.000052527 -0.000003223 0.000033788 -0.000016934 -0.000032585 0.000060053 0.000045088 -0.000004868 0.000032085 -0.000030252 0.000048304 -0.000001137 0.000007333 0.000057987 -0.000011789 -0.000010532 -0.000022408 -0.000009076 -0.000013019 -0.000032345 -0.000009318 0.000011412 0.000032390 -0.000010873 -0.000042766 -0.000006400 -0.000013123 0.000039088 -0.000025608 -0.000002895 -0.000003121 0.000039853 0.000030149 0.000005753 -0.000052723 -0.000077467 -0.000028615 0.000039842 -0.000032064 -0.000016692 -0.000039433 0.000008506 -0.000004750 -0.000029062 0.000016841 0.000044097 -0.000033451 0.000008851 0.000007015 -0.000002728 -0.000015537 0.000017097 0.000065397 0.000010656 0.000008363 0.000008524 0.000003129 -0.000007101 -0.000004940 -0.000011011 -0.000005607 -0.000005443 -0.000005005 0.000006710 0.000003884 0.000010463 0.000008243 0.000012988 0.000007249 -0.000007057 -0.000000880 -0.000011708 -0.000017106 0.000004016 -0.000000643 -0.000007394 0.000007558 0.000006919 -0.000000567 -0.000002288 -0.000035817 -0.000012508 -0.000004925 0.000026914 0.000003125 -0.000019489 -0.000009548 0.000008166 -0.000005835 0.000003002 0.000004550 -0.000021911 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000253724 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13382.inp" -scrdir="/scratch/" chk=000253724-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 000253724 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000426 0.000075 0.058832 0.020828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.600163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.0808032491 216 508 216 70 70 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 32 32 32 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567196 0.000000 3.717128 3.189768 0.000000 3.736004 5.245623 2.675104 0.000000 2.394668 3.399723 4.755140 5.087936 0.000000 4.104602 5.604210 6.570834 6.168073 2.299845 0.000000 5.918860 6.146876 7.938502 8.143207 3.588692 2.474780 0.000000 6.033156 4.941181 7.492759 8.492311 3.789745 4.146269 2.454624 0.000000 4.856557 2.847892 5.822598 7.358031 3.259550 4.832857 4.253239 2.343339 0.000000 2.420801 1.463961 2.476618 3.959945 2.553426 4.686514 5.754261 5.156129 3.515624 0.000000 1.476206 2.450660 3.733488 4.479675 1.478841 3.711020 4.994264 4.706538 3.393509 1.551814 0.000000 2.392179 2.501144 1.450552 2.972714 3.680223 5.676067 7.110826 6.684783 4.987959 1.549782 2.452750 0.000000 1.489231 3.690909 2.562388 2.400404 3.429190 5.065208 6.935128 7.002382 5.656860 2.417992 2.426326 1.549427 0.000000 2.487538 4.622329 2.978884 1.479907 3.745800 4.784463 6.848750 7.324572 6.350962 3.189546 3.291111 2.595128 1.543453 0.000000 3.764423 3.774896 5.723349 6.315058 1.414461 2.336945 2.476954 2.398726 2.495998 3.379400 2.603503 4.767735 4.772248 5.039272 0.000000 2.777321 4.700417 5.431633 5.050148 1.405953 1.340533 3.508649 4.549082 4.549193 3.624941 2.566337 4.447107 3.747366 3.613630 2.251420 0.000000 4.564085 5.149703 6.732731 6.862460 2.265739 1.408947 1.370847 2.748938 3.764152 4.569208 3.716638 5.842212 5.579818 5.530441 1.437112 2.177969 0.000000 4.750730 3.661274 6.214998 7.287725 2.642013 3.667651 2.880745 1.374262 1.375921 3.823294 3.372119 5.339228 5.690229 6.132159 1.430618 3.676049 2.462344 0.000000 6.441483 5.958049 8.178769 8.793069 4.074237 3.627820 1.358600 1.370549 3.601150 5.894162 5.287210 7.372656 7.454762 7.556082 2.702923 4.412571 2.276979 2.365833 0.000000 3.037233 2.121345 2.595584 3.812685 2.617536 4.394365 5.402247 4.994467 3.702556 1.107608 2.208172 2.189132 2.884471 3.107250 3.275071 3.497104 4.281584 3.784262 5.604063 0.000000 2.101897 2.463402 4.389620 5.412524 2.115514 4.300265 5.253976 4.615956 3.068635 2.193823 1.105095 3.039722 3.180532 4.280316 2.862544 3.290605 4.095421 3.295243 5.354718 3.045058 0.000000 2.777026 2.562056 2.085416 3.808011 4.271944 6.409261 7.740127 7.084640 5.159673 2.163097 2.854422 1.107442 2.178530 3.512267 5.303723 5.160494 6.490321 5.716653 7.893868 3.059844 3.053570 0.000000 2.086423 4.472407 3.088388 2.651911 4.354345 5.916785 7.878631 7.957964 6.536279 3.366454 3.278177 2.219720 1.101227 2.172517 5.723461 4.584038 6.512409 6.632949 8.418655 3.942414 3.815756 2.421496 0.000000 2.736874 5.510097 4.047900 2.140245 4.055316 4.684863 6.973256 7.748786 6.983752 4.066545 3.799931 3.536860 2.178404 1.105978 5.383243 3.571811 5.660020 6.615850 7.829372 4.029034 4.736002 4.332540 2.479019 0.000000 2.770244 4.356138 3.138081 2.137660 3.222269 4.100231 6.021278 6.556166 5.785381 2.919249 3.109408 2.842525 2.205126 1.108543 4.355132 3.076816 4.763309 5.447089 6.726963 2.493416 4.199459 3.896786 3.104433 1.806433 0.000000 4.288884 0.989930 2.915927 5.296288 4.238614 6.364856 6.863832 5.590672 3.516785 2.016640 3.315608 2.689124 4.106422 4.934450 4.583723 5.475003 5.913509 4.394924 6.630640 2.402157 3.426833 2.738639 4.846668 5.923531 4.669397 0.000000 3.872576 4.058529 1.004155 1.783930 5.034943 6.598914 8.180760 8.015654 6.536577 3.099930 4.157616 2.011644 2.519699 2.471479 6.099967 5.463640 6.946954 6.764142 8.565973 3.033475 4.951577 2.775126 2.956787 3.498399 2.752575 3.858947 0.000000 2.458327 5.130887 5.301589 4.467454 2.175984 2.154933 4.525468 5.620256 5.433318 3.881012 2.842806 4.326355 3.290228 3.007172 3.283656 1.085146 3.233015 4.685580 5.486103 3.834142 3.636183 5.046929 3.974226 2.702586 2.722600 5.863598 5.179763 0.000000 4.504465 6.082243 3.507745 0.987539 5.658208 6.424266 8.451558 9.005745 8.055613 4.768690 5.245991 3.916752 3.285219 2.056002 6.837517 5.427418 7.220006 7.873568 9.190263 4.459378 6.235106 4.788454 3.519652 2.395703 2.490434 6.110721 2.554233 4.798207 0.000000 4.277384 1.834488 4.903605 6.621912 3.120206 5.054441 4.929834 3.290488 1.030219 2.684303 2.835043 4.086294 4.912404 5.719328 2.802065 4.506810 4.204195 2.121359 4.463349 3.032206 2.531511 4.196581 5.761428 6.441019 5.250501 2.538068 5.675563 5.250856 7.377770 0.000000 5.850412 3.537150 6.602807 8.290566 4.259619 5.678300 4.730498 2.451112 1.020021 4.413114 4.392623 5.853834 6.623287 7.334820 3.367290 5.512163 4.492788 2.032486 3.818393 4.572389 3.986542 5.950541 7.484147 7.993247 6.751783 4.049159 7.367388 6.426936 8.988789 1.773483 0.000000 7.531550 6.932634 9.210695 9.839703 5.166538 4.541624 2.090287 2.088348 4.431466 6.947380 6.374574 8.441493 8.546928 8.617221 3.796683 5.440869 3.271510 3.328921 1.094424 6.627791 6.401930 8.953549 9.512843 8.875590 7.761128 7.563153 9.603448 6.501035 10.205767 5.361297 4.446131 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,16,13,15,12,10,18,17,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5;s5s6;s6s7s15;s8s9s15;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s9;s9;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7375773 0.2445197 0.2013865 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= 9870 NPrTT= 51159 LenC2= 8858 LenP2D= 29299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.055957844391 -961.996764425136 0.059193419256 -962.241867644426 -0.245103219291 -962.248056200368 -0.006188555941 -962.303893613535 -0.055837413167 -962.306762450537 -0.002868837002 -962.307217647501 -0.000455196964 -962.307286466482 -0.000068818981 -962.307294174268 -0.000007707786 -962.307395512980 -0.000101338713 -962.307395802842 -0.000000289861 -962.307395863554 -0.000000060712 -962.307396009382 -0.000000145827 -962.307396023331 -0.000000013949 -962.307396023873 -0.000000000542 -962.307396024061 -0.000000000188 -962.307396024087 -0.000000000026 -962.307396024 17 9.581485388083e+02 -5.268078896640e+03 1.838542158559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 3.73D+02 9.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.62D+02 2.23D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 8.61D-01 9.10D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 9.23D-04 2.26D-03. 82 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.93D-07 4.98D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.75D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.64D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.744 -4.499 165.017 10.981 3.524 92.789 337.101 4.611 359.045 34.824 14.559 161.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406S 2018-02-15T01:33:07.000+01:00 -18.82351 -18.81802 -18.81652 -18.77565 -14.07823 -14.01078 -13.99609 -13.98980 -13.98513 -10.03376 -9.99913 -9.99800 -9.99581 -9.99551 -9.98922 -9.97141 -9.95822 -9.95491 -9.94819 -1.00717 -0.98639 -0.98146 -0.95175 -0.94607 -0.89626 -0.85497 -0.82353 -0.77923 -0.74593 -0.73353 -0.70350 -0.66264 -0.60717 -0.60116 -0.58373 -0.57723 -0.54577 -0.53175 -0.52919 -0.50990 -0.49300 -0.48408 -0.46507 -0.46100 -0.46007 -0.44188 -0.43638 -0.43392 -0.41017 -0.40978 -0.40645 -0.39255 -0.37942 -0.36510 -0.36106 -0.35012 -0.34316 -0.33292 -0.31206 -0.29835 -0.28464 -0.27156 -0.26776 -0.25489 -0.24052 -0.23819 -0.23437 -0.22048 -0.19274 -0.19107 -0.06127 -0.04333 -0.03602 -0.00329 0.00047 0.02892 0.04360 0.04907 0.05986 0.06347 0.07281 0.08350 0.09539 0.10346 0.10387 0.12057 0.12352 0.12853 0.13137 0.14411 0.15004 0.15411 0.16393 0.16689 0.17945 0.18822 0.18918 0.20206 0.21017 0.21545 0.21661 0.23177 0.24083 0.24542 0.25312 0.25556 0.27394 0.28230 0.28896 0.29790 0.30378 0.31636 0.31926 0.33923 0.34211 0.34570 0.35129 0.35398 0.36130 0.36874 0.37257 0.37577 0.39332 0.39861 0.40003 0.40527 0.41262 0.42899 0.43218 0.45325 0.46446 0.47386 0.49106 0.49723 0.51867 0.52895 0.53955 0.56538 0.57167 0.58814 0.59713 0.60316 0.61572 0.63324 0.63778 0.64794 0.67028 0.67378 0.68194 0.70374 0.73209 0.73650 0.75261 0.76631 0.78396 0.80421 0.81330 0.81853 0.82459 0.83502 0.84057 0.86285 0.86959 0.88527 0.91768 0.92139 0.93495 0.95612 0.97334 0.97698 0.99479 1.00314 1.02381 1.04327 1.04410 1.07454 1.10178 1.10766 1.12289 1.14183 1.15733 1.18409 1.22479 1.25821 1.26766 1.29750 1.31367 1.35048 1.39172 1.40999 1.47560 1.52240 1.54482 1.61089 1.68186 1.73062 1.75081 22.34858 22.39180 22.45469 22.46814 22.51030 22.53979 22.56011 22.58666 22.61156 22.68171 31.47363 31.48575 31.52098 31.55766 31.57596 41.42653 41.46858 41.51024 41.52701 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.265065 -0.502567 -0.465650 -0.496899 -0.204843 -0.035495 0.024295 -0.065139 -0.659420 -0.084799 -0.124903 -0.187611 -0.094489 -0.360003 0.141533 -0.198522 -0.127572 0.149091 -0.392334 0.264292 0.280525 0.269107 0.274286 0.236555 0.233926 0.385121 0.389675 0.272608 0.381937 0.394444 0.325644 0.242270 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 18 19 O O O O N N N N N C C C C C C C C C C -0.265065 -0.117446 -0.075975 -0.114962 -0.204843 -0.035495 0.024295 -0.065139 0.060668 0.179493 0.155622 0.081496 0.179797 0.110477 0.141533 0.074086 -0.127572 0.149091 -0.150064 0.00000 3.37288283e+00 9.22778176e-01 -3.00437111e-01 1.99744078e+02 -4.49867865e+00 1.65016526e+02 1.09810975e+01 3.52394245e+00 9.27893702e+01 -13.5912 -6.1998 -0.0009 -0.0005 -0.0002 5.7815 22.6276 40.1328 62.6497 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 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 18.2201 40.0985 62.6448 74.8664 137.3690 155.7748 166.2837 204.8677 228.8677 243.8134 264.0025 284.4441 295.0264 311.3322 323.9650 360.9518 370.3417 400.9047 429.0225 453.7278 513.4564 524.7337 554.3396 562.6252 570.6976 582.6064 592.0908 604.0576 618.4754 675.7905 690.4611 709.6605 731.4249 778.3572 789.4066 827.8112 841.6561 842.6725 892.3363 933.3633 959.6210 964.0327 977.7837 987.6790 1004.8507 1029.9892 1042.2165 1061.9761 1079.6735 1104.8421 1122.6515 1177.1666 1187.1319 1206.6452 1210.5531 1229.5887 1250.8692 1254.8096 1270.6301 1277.9863 1288.8264 1303.1193 1310.2914 1329.6245 1340.0660 1350.1133 1353.3754 1365.2515 1388.6070 1406.1766 1419.5594 1434.3601 1441.2609 1485.5060 1517.2019 1592.1043 1669.9910 2981.5812 3002.1330 3014.5117 3032.1167 3048.6962 3086.2669 3160.0749 3265.0614 3309.3319 3347.1242 3578.2738 3605.7548 3608.7107 6.2206 7.6142 6.5127 6.0084 3.9901 5.9911 4.2539 6.1496 5.9118 5.7861 3.7649 4.7541 2.1500 5.3390 2.0349 3.1003 5.4043 1.7606 2.4260 3.7475 5.3532 4.5624 1.9895 4.2584 2.0773 5.9929 1.3547 4.6560 2.9459 8.2994 3.7197 7.0813 1.1066 6.0432 5.3048 1.6082 4.1579 3.7603 4.7610 1.4260 2.4288 6.2463 6.2246 3.2953 3.1506 4.0997 5.3526 3.3942 2.8474 3.0846 2.1411 1.1749 1.7202 1.1660 1.3191 2.4153 3.0416 1.3071 1.2883 1.4180 1.3185 5.1873 3.7650 1.9556 1.5201 1.4584 3.2392 1.7728 1.3201 1.4208 2.7549 3.1427 1.2755 1.0870 8.8028 5.6419 1.2322 1.0575 1.0845 1.0872 1.0865 1.1058 1.0907 1.0918 1.0971 1.0677 1.0618 1.0661 1.0672 1.0911 0.0012 0.0072 0.0151 0.0198 0.0444 0.0857 0.0693 0.1521 0.1824 0.2027 0.1546 0.2266 0.1103 0.3049 0.1258 0.2380 0.4367 0.1667 0.2631 0.4546 0.8315 0.7401 0.3602 0.7942 0.3986 1.1985 0.2798 1.0010 0.6639 2.2332 1.0448 2.1012 0.3488 2.1571 1.9477 0.6493 1.7354 1.5732 2.2336 0.7319 1.3178 3.4202 3.5063 1.8940 1.8743 2.5625 3.4255 2.2554 1.9556 2.2185 1.5899 0.9592 1.4283 1.0003 1.1390 2.1515 2.8040 1.2126 1.2255 1.3645 1.2904 5.1899 3.8085 2.0370 1.6083 1.5663 3.4956 1.9469 1.4998 1.6552 3.2709 3.8095 1.5610 1.4133 11.9388 8.4260 2.0248 5.5390 5.7589 5.8212 5.8853 6.0555 6.1208 6.4235 6.8911 6.8893 7.0086 8.0427 8.1751 8.3722 0.9099 3.6628 6.2108 2.1186 10.9677 0.3415 2.5884 2.0639 16.4567 5.4027 7.2397 9.8138 50.5732 7.1219 64.5494 9.1622 13.6937 63.2648 70.1144 17.4918 9.5043 20.1730 34.4311 23.2709 24.1767 1.9429 77.8316 4.5458 72.7852 5.2554 15.6622 3.0603 236.3021 13.7862 0.8891 25.1707 0.4817 20.5282 12.4417 11.7880 16.0360 77.9167 183.9277 41.2507 6.8891 37.1203 7.8074 95.3436 6.1579 11.1114 12.5416 5.7653 98.6109 28.5815 23.6716 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