Gaussian 09 GINC-KIMIK2023 CBGUSER 000290083 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,8,18,7,14,15,12,13,17,9,5,11,10,6,16,1,4,3,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:36O1OOO1CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s5;s6;s10s11;s8s9;s9;s13;s2s4s11;s3s15;s14s17;s2;s3;s5;s7;s7;s8;s8;s12;s12;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10750.inp" -scrdir="/scratch/" chk=000290083.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 000290083 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 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 R35 R36 R37 R38 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 18 19 19 19 20 20 20 10 16 19 17 20 16 6 7 10 21 9 11 8 22 23 13 24 25 13 14 12 12 16 26 27 15 18 28 17 29 18 30 31 32 33 34 35 36 1.2016 1.3855 1.4522 1.3714 1.4501 1.214 1.5251 1.529 1.5345 1.1187 1.4528 1.359 1.5323 1.1085 1.1092 1.5065 1.1138 1.1114 1.4239 1.4063 1.5188 1.5107 1.4611 1.1111 1.1078 1.3938 1.3933 1.1002 1.4091 1.0878 1.4013 1.0846 1.0947 1.0947 1.0945 1.0937 1.098 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 17 6 6 6 7 7 10 5 5 9 5 5 5 8 8 22 7 7 7 13 13 24 6 6 13 1 1 5 6 6 12 10 10 10 11 11 26 8 8 9 9 9 18 13 13 17 2 2 4 3 3 15 14 14 17 2 2 2 31 31 32 3 3 3 34 34 35 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 10 21 10 21 21 9 11 11 8 22 23 22 23 23 13 24 25 24 25 25 13 14 14 5 12 12 12 16 16 11 26 27 26 27 27 9 15 15 18 28 28 17 29 29 4 11 11 15 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.203 118.0398 109.6346 104.7177 110.0195 113.5626 110.0075 108.7589 116.3223 110.416 133.1435 109.9539 110.1252 110.0448 110.5928 110.0938 105.9626 114.664 109.6152 109.1365 107.9104 109.8979 105.1869 118.8993 122.0981 119.0019 125.8479 126.5778 107.5696 112.2564 129.6309 118.0597 104.7686 111.8686 111.4539 111.5784 112.3136 105.0329 122.4036 117.5923 119.9812 121.6323 119.7201 118.6467 119.3513 121.7738 118.8748 119.9832 109.4036 130.6071 112.7008 125.6219 121.6756 118.3273 119.7985 121.8736 102.5013 109.8113 109.4359 112.1159 112.0519 110.612 110.2616 101.7228 110.288 111.0699 111.9954 111.0525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 19 19 16 16 16 20 20 17 17 17 7 7 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 5 22 22 22 23 23 23 7 7 24 24 25 25 6 6 14 14 6 6 13 13 1 1 1 5 5 5 6 6 6 16 16 16 6 6 12 12 8 8 9 9 9 9 28 28 13 13 29 29 3 3 15 15 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 19 19 19 17 17 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 4 11 31 32 33 15 18 34 35 36 9 11 9 11 9 11 8 22 23 8 22 23 8 22 23 1 12 1 12 1 12 13 14 13 14 12 16 12 16 13 24 25 13 24 25 13 24 25 9 15 9 15 9 15 8 15 8 15 18 28 18 28 11 26 27 11 26 27 10 26 27 10 26 27 2 4 2 4 17 29 17 29 17 30 17 30 3 18 3 18 14 30 14 30 -0.7006 -179.8964 177.2505 57.9259 -63.669 -179.6092 0.8484 -62.639 179.4575 61.5627 50.8056 -125.766 172.9829 -3.5887 -70.2999 113.1284 -59.4384 178.4506 61.9966 -176.1735 61.7155 -54.7385 61.6744 -60.4366 -176.8906 -175.574 5.1663 -55.998 124.7423 66.8437 -112.416 -22.3251 157.3746 153.2696 -27.0307 0.5515 177.8122 -175.2357 2.025 41.8589 -79.6678 165.6215 163.6919 42.1652 -72.5455 -79.5468 158.9265 44.2158 -14.0134 167.7299 108.4405 -69.8162 -137.3692 44.3741 3.4285 -178.3552 -176.2806 1.9357 178.8955 -1.4476 -1.4051 178.2518 175.8861 54.8459 -62.4134 -4.8611 -125.9013 116.8393 2.7572 123.9888 -118.378 -174.8523 -53.6207 64.0125 -155.9817 24.9358 21.1454 -157.9371 177.3483 -2.5255 -0.9525 179.1737 -0.1149 -179.8278 -179.7754 0.5117 179.8274 -0.6096 -0.2951 179.2679 -179.3504 0.3562 1.1455 -179.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10249 LenP2D= 33238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.97D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00382 0.00697 0.00976 0.01004 0.01029 0.01158 0.01320 0.01400 0.01709 0.01785 0.01885 0.02005 0.02062 0.02067 0.02084 0.02093 0.02130 0.02140 0.02272 0.03177 0.03452 0.04089 0.04658 0.04784 0.05393 0.05600 0.05912 0.06672 0.06885 0.07503 0.07774 0.08813 0.09480 0.09955 0.10101 0.10124 0.10608 0.10630 0.11368 0.15758 0.15957 0.15999 0.16000 0.16002 0.16017 0.16035 0.16076 0.16154 0.16458 0.18153 0.21078 0.22552 0.23321 0.23581 0.24284 0.24612 0.24814 0.24987 0.25006 0.25190 0.26018 0.26714 0.27352 0.28125 0.28428 0.28747 0.30007 0.30934 0.31576 0.31867 0.32174 0.32281 0.32440 0.32685 0.32747 0.32792 0.33723 0.33908 0.34240 0.34287 0.34308 0.34338 0.34377 0.35019 0.35403 0.35644 0.36193 0.38003 0.38651 0.39161 0.41041 0.43690 0.45036 0.45405 0.46321 0.47825 0.49139 0.50652 0.75279 0.92710 1.02125 RFO step: Lambda=-3.96068562D-08. 1 2 0.00103038 0.00000052 0.00000081 0.00000076 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 R35 R36 R37 R38 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D90 D91 D92 D93 D94 2.36956 2.67092 2.79458 2.64164 2.77331 2.38727 2.89190 2.91298 2.89406 2.10672 2.78458 2.64208 2.90700 2.08665 2.09091 2.88846 2.09913 2.08919 2.73437 2.69680 2.88086 2.88553 2.78079 2.08889 2.09489 2.65583 2.65485 2.06499 2.67436 2.07011 2.67822 2.06705 2.07751 2.08498 2.08481 2.09141 2.07785 2.09128 2.00951 2.05450 1.96680 1.83829 1.90107 2.01935 1.86948 1.86429 2.02422 1.90866 2.34964 1.87828 1.91656 1.91200 1.94519 1.93134 1.88059 1.96939 1.89753 1.93343 1.89661 1.90960 1.85325 2.07790 2.15236 2.05286 2.18702 2.20898 1.88718 1.95177 2.28061 2.05046 1.82245 1.94232 1.92434 1.97068 1.97150 1.83513 2.14233 2.05266 2.08820 2.13480 2.06842 2.07996 2.12063 2.10206 2.06049 2.09724 1.91362 2.27220 2.01468 2.18054 2.08795 2.08184 2.08099 2.12035 1.82794 1.92750 1.92821 1.94028 1.93963 1.89991 1.94058 1.83339 1.94060 1.91641 1.91466 1.91675 -0.00648 -3.13230 3.13653 1.04618 -1.05672 -3.12963 0.00568 -1.07875 3.13250 1.06016 0.75350 -2.35460 2.97024 -0.13785 -1.31853 1.85656 -1.07961 3.08330 1.02120 3.08692 0.96664 -1.09546 1.01077 -1.10951 3.11158 -2.96433 0.17304 -0.77999 2.35738 1.29902 -1.84680 -0.19015 2.93920 2.90703 -0.24680 0.04980 -3.12119 -3.04948 0.06272 0.85544 -1.24987 3.00322 2.95774 0.85244 -1.17766 -1.23312 2.94476 0.91466 -0.34759 2.79281 1.75823 -1.38455 -2.50858 0.63183 -0.01024 3.13256 -3.14029 0.00252 -3.12030 0.02623 0.00921 -3.12744 2.99347 0.86221 -1.16715 -0.14384 -2.27509 1.97873 0.05942 2.17194 -2.03170 -3.05704 -0.94452 1.13503 -3.02009 0.13936 0.09074 -3.03300 3.13024 -0.01518 -0.01250 3.12527 -0.01095 3.13421 3.12568 -0.01235 -3.13664 0.01089 0.00869 -3.12697 -3.13422 0.00372 0.00084 3.13878 -0.00006 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 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0.00000 -0.00007 0.00004 -0.00005 -0.00012 -0.00001 0.00021 0.00014 0.00021 0.00014 0.00023 0.00016 -0.00015 -0.00010 -0.00017 -0.00012 -0.00029 -0.00050 -0.00027 -0.00048 -0.00001 0.00005 0.00009 0.00001 0.00008 0.00011 -0.00001 0.00005 0.00009 -0.00007 -0.00006 -0.00010 -0.00010 -0.00015 -0.00015 0.00016 0.00015 0.00011 0.00010 -0.00007 -0.00008 -0.00001 -0.00003 -0.00036 -0.00059 -0.00060 -0.00029 -0.00052 -0.00053 0.00037 0.00061 0.00053 0.00054 0.00079 0.00070 0.00035 0.00053 0.00013 0.00031 -0.00004 -0.00001 -0.00003 -0.00001 -0.00015 -0.00001 -0.00013 0.00001 0.00012 -0.00013 0.00010 -0.00016 -0.00007 -0.00021 0.00022 0.00008 -0.00004 -0.00009 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00008 -0.00007 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00008 -0.00003 -0.00007 0.00006 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00012 0.00004 0.00006 -0.00004 -0.00004 0.00012 -0.00002 0.00000 0.00001 0.00004 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00021 -0.00016 0.00017 -0.00028 0.00005 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00006 -0.00006 0.00001 -0.00006 0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00032 0.00033 0.00033 -0.00020 0.00008 0.00007 0.00007 0.00009 0.00030 0.00037 0.00020 0.00027 0.00038 0.00045 -0.00009 -0.00018 -0.00010 -0.00001 -0.00010 -0.00002 -0.00011 -0.00019 -0.00012 -0.00015 0.00007 -0.00030 -0.00008 -0.00029 -0.00007 -0.00031 -0.00040 -0.00040 -0.00048 -0.00052 -0.00087 -0.00043 -0.00078 -0.00013 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 0.00018 0.00018 0.00019 0.00019 0.00016 0.00016 0.00005 0.00004 0.00012 0.00012 -0.00002 -0.00015 -0.00010 -0.00023 -0.00013 -0.00044 -0.00054 -0.00035 -0.00067 -0.00076 0.00054 0.00089 0.00088 0.00084 0.00119 0.00118 0.00144 0.00151 0.00107 0.00114 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00002 0.00009 0.00015 0.00012 -0.00015 0.00008 -0.00019 -0.00013 -0.00020 0.00017 0.00010 2.36952 2.67082 2.79462 2.64165 2.77329 2.38727 2.89191 2.91306 2.89399 2.10672 2.78455 2.64210 2.90700 2.08665 2.09091 2.88847 2.09912 2.08919 2.73435 2.69682 2.88084 2.88561 2.78076 2.08882 2.09495 2.65586 2.65486 2.06499 2.67437 2.07009 2.67819 2.06704 2.07750 2.08497 2.08479 2.09140 2.07785 2.09128 2.00951 2.05448 1.96669 1.83832 1.90113 2.01931 1.86945 1.86441 2.02420 1.90866 2.34965 1.87832 1.91651 1.91196 1.94527 1.93133 1.88057 1.96940 1.89754 1.93344 1.89658 1.90960 1.85324 2.07792 2.15235 2.05285 2.18706 2.20895 1.88717 1.95173 2.28062 2.05049 1.82245 1.94253 1.92419 1.97084 1.97123 1.83518 2.14234 2.05263 2.08822 2.13481 2.06839 2.07998 2.12059 2.10209 2.06051 2.09724 1.91368 2.27213 2.01469 2.18049 2.08800 2.08181 2.08103 2.12035 1.82788 1.92746 1.92818 1.94032 1.93968 1.89995 1.94060 1.83339 1.94059 1.91640 1.91468 1.91673 -0.00654 -3.13229 3.13684 1.04651 -1.05639 -3.12983 0.00576 -1.07868 3.13257 1.06025 0.75380 -2.35423 2.97045 -0.13758 -1.31815 1.85701 -1.07970 3.08312 1.02110 3.08690 0.96655 -1.09548 1.01066 -1.10970 3.11146 -2.96448 0.17311 -0.78029 2.35730 1.29873 -1.84687 -0.19046 2.93880 2.90663 -0.24729 0.04929 -3.12206 -3.04991 0.06193 0.85531 -1.24997 3.00311 2.95763 0.85235 -1.17776 -1.23321 2.94469 0.91458 -0.34741 2.79300 1.75842 -1.38436 -2.50841 0.63199 -0.01019 3.13261 -3.14016 0.00264 -3.12032 0.02608 0.00911 -3.12768 2.99334 0.86177 -1.16769 -0.14419 -2.27576 1.97797 0.05996 2.17282 -2.03082 -3.05620 -0.94333 1.13621 -3.01865 0.14086 0.09180 -3.03186 3.13024 -0.01514 -0.01250 3.12531 -0.01100 3.13423 3.12576 -0.01219 -3.13651 0.01074 0.00878 -3.12715 -3.13435 0.00352 0.00101 3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.005723 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.424927e-08 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 R35 R36 R37 R38 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 18 19 19 19 20 20 20 10 16 19 17 20 16 6 7 10 21 9 11 8 22 23 13 24 25 13 14 12 12 16 26 27 15 18 28 17 29 18 30 31 32 33 34 35 36 1.2539 1.4134 1.4788 1.3979 1.4676 1.2633 1.5303 1.5415 1.5315 1.1148 1.4735 1.3981 1.5383 1.1042 1.1065 1.5285 1.1108 1.1056 1.447 1.4271 1.5245 1.527 1.4715 1.1054 1.1086 1.4054 1.4049 1.0927 1.4152 1.0955 1.4173 1.0938 1.0994 1.1033 1.1032 1.1067 1.0996 1.1067 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 17 6 6 6 7 7 10 5 5 9 5 5 5 8 8 22 7 7 7 13 13 24 6 6 13 1 1 5 6 6 12 10 10 10 11 11 26 8 8 9 9 9 18 13 13 17 2 2 4 3 3 15 14 14 17 2 2 2 31 31 32 3 3 3 34 34 35 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 10 21 10 21 21 9 11 11 8 22 23 22 23 23 13 24 25 24 25 25 13 14 14 5 12 12 12 16 16 11 26 27 26 27 27 9 15 15 18 28 28 17 29 29 4 11 11 15 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.1364 117.7144 112.6895 105.326 108.9232 115.7003 107.1136 106.8159 115.9793 109.3582 134.6243 107.6176 109.8106 109.5494 111.4514 110.6576 107.7499 112.8376 108.7202 110.7776 108.6679 109.4119 106.1834 119.0552 123.3209 117.6204 125.3071 126.5651 108.1273 111.8282 130.6692 117.4829 104.4188 111.2865 110.2567 112.9114 112.9589 105.1451 122.7465 117.6085 119.6449 122.3147 118.5117 119.173 121.5031 120.439 118.0576 120.1629 109.6423 130.1872 115.4326 124.9359 119.6305 119.2805 119.2321 121.4871 104.733 110.4377 110.4781 111.17 111.1326 108.857 111.1872 105.0454 111.1881 109.8023 109.7022 109.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 19 19 16 16 16 20 20 17 17 17 7 7 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 5 22 22 22 23 23 23 7 7 24 24 25 25 6 6 14 14 6 6 13 13 1 1 1 5 5 5 6 6 6 16 16 16 6 6 12 12 8 8 9 9 9 9 28 28 13 13 29 29 3 3 15 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 16 16 19 19 19 17 17 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 4 11 31 32 33 15 18 34 35 36 9 11 9 11 9 11 8 22 23 8 22 23 8 22 23 1 12 1 12 1 12 13 14 13 14 12 16 12 16 13 24 25 13 24 25 13 24 25 9 15 9 15 9 15 8 15 8 15 18 28 18 28 11 26 27 11 26 27 10 26 27 10 26 27 2 4 2 4 17 29 17 29 17 30 17 30 3 18 3 18 14 30 14 -0.3715 -179.4676 179.7097 59.9417 -60.5458 -179.3143 0.3252 -61.808 179.479 60.7424 43.1724 -134.9084 170.1824 -7.8984 -75.5463 106.3729 -61.8574 176.66 58.5103 176.8673 55.3846 -62.765 57.9126 -63.57 178.2803 -169.8435 9.9147 -44.6901 135.0681 74.4281 -105.8137 -10.8949 168.4036 166.5606 -14.1408 2.8536 -178.8309 -174.7221 3.5934 49.0131 -71.612 172.0717 169.4662 48.8411 -67.4751 -70.6525 168.7224 52.4061 -19.9156 160.0164 100.7394 -79.3286 -143.7309 36.2011 -0.5867 179.4827 -179.9252 0.1442 -178.7801 1.5026 0.5279 -179.1894 171.5129 49.4012 -66.873 -8.2414 -130.3532 113.3726 3.4045 124.4427 -116.4077 -175.1553 -54.1171 65.0325 -173.0384 7.9845 5.1989 -173.7781 179.3497 -0.8695 -0.7161 179.0647 -0.6275 179.577 179.088 -0.7075 -179.7161 0.6239 0.4981 -179.162 -179.5775 0.2133 0.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 256.16879999999986 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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3.801491 0.000000 3.630302 2.358248 6.818089 2.482024 2.390626 1.398128 3.620922 4.335591 2.649612 2.411421 0.000000 2.484746 2.654205 8.134616 3.783392 2.474316 2.423627 3.745586 4.863671 3.882731 1.524485 1.526958 0.000000 5.255279 6.075978 3.690126 4.893849 2.859755 2.517140 2.554985 1.528506 1.446968 4.334519 3.874769 4.849686 0.000000 6.187848 4.799182 3.749894 2.927195 3.885960 2.553073 4.363461 3.888337 1.427083 4.987379 3.256660 4.721843 2.458648 0.000000 6.646872 7.151503 2.378258 5.635786 4.259780 3.803199 3.819746 2.510484 2.465883 5.739690 5.092704 6.194190 1.405403 2.804057 0.000000 4.954004 1.413389 7.120231 1.263290 3.841518 2.608012 4.990313 5.551489 3.393549 3.796181 1.471531 2.563374 4.794564 3.389068 5.798487 0.000000 7.610922 7.188283 1.397895 5.319428 5.167156 4.334178 4.994343 3.834071 2.861112 6.573964 5.424455 6.738614 2.461017 2.435147 1.415213 5.787176 0.000000 7.411921 6.121013 2.496357 4.072762 5.015954 3.843749 5.214650 4.377447 2.480683 6.255553 4.656216 6.105898 2.850524 1.404888 2.448409 4.723421 1.417254 0.000000 6.556125 1.478828 9.211409 2.687654 6.085508 5.014412 7.249209 7.952637 5.802281 5.622104 3.722377 4.126614 7.208470 5.564040 8.142406 2.441371 7.962159 6.748436 0.000000 10.032797 8.948266 1.467575 6.788560 7.586476 6.621747 7.435261 6.228629 5.168638 8.956075 7.538140 8.960586 4.911549 4.298893 3.724028 7.573157 2.452765 2.895284 9.426826 0.000000 2.872165 5.253953 6.584340 5.142427 1.114827 2.165936 2.151835 2.660456 2.933862 2.139179 3.030484 3.082456 3.095396 4.199509 4.392969 4.414639 5.315177 5.235365 6.651292 7.694407 0.000000 2.849824 6.592940 7.055574 6.647433 2.179260 3.504469 1.104206 2.197295 4.010623 2.830272 4.433957 4.229267 3.509333 5.433588 4.680620 5.863774 5.944488 6.259532 8.032644 8.372519 2.502717 0.000000 3.347701 5.691628 6.320729 5.576287 2.177585 2.793356 1.106462 2.188976 3.170321 2.882642 3.661801 3.811296 2.906875 4.467109 4.076787 4.899422 5.153930 5.315093 7.029686 7.525787 3.075695 1.785628 0.000000 4.718611 7.195686 5.187930 6.495210 2.804685 3.504049 2.167298 1.110812 3.190218 4.207601 4.837717 5.266336 2.158045 4.408084 2.932766 6.097018 4.235195 4.838858 8.513172 6.546765 2.515717 2.454304 3.088211 0.000000 5.236290 7.525220 4.862588 6.762676 3.461358 3.948627 2.189811 1.105551 3.433610 4.762802 5.261430 5.770298 2.163755 4.573648 2.651588 6.426666 4.039937 4.831904 8.792036 6.278219 3.712703 2.599962 2.494175 1.772202 0.000000 2.805144 2.520201 8.792373 4.095194 3.300210 3.217502 4.314493 5.553659 4.606193 2.183912 2.206287 1.105391 5.566254 5.371235 6.887980 2.851892 7.408156 6.743748 3.895379 9.585213 4.058698 4.749747 4.120482 6.082985 6.347441 0.000000 2.885094 2.749909 8.815168 4.117292 3.176186 3.170411 4.584451 5.635172 4.595724 2.173298 2.209322 1.108569 5.608183 5.326448 6.933587 2.929630 7.421640 6.716831 4.104089 9.586645 3.460413 4.962326 4.805369 5.870302 6.610355 1.758159 0.000000 6.344549 4.039005 4.646943 1.942973 4.264129 2.771581 5.001949 4.776423 2.172423 5.098057 2.980877 4.504218 3.448118 1.092747 3.896732 2.665401 3.423125 2.159735 4.627549 4.953161 4.613993 6.061633 5.046616 5.285974 5.529094 5.082576 4.997273 0.000000 7.151578 8.158637 2.548030 6.718245 4.884159 4.690526 4.165227 2.700100 3.465559 6.378452 6.031190 7.013958 2.176033 3.899109 1.095455 6.830944 2.158992 3.428816 9.191833 4.012792 4.949804 4.847201 4.447356 2.973946 2.451786 7.697824 7.769614 4.991699 0.000000 8.339647 6.459930 2.797230 4.230472 5.989986 4.712987 6.275505 5.471274 3.459562 7.147097 5.327189 6.831033 3.944189 2.161270 3.450357 5.115069 2.196471 1.093834 6.862776 2.602553 6.201421 7.331456 6.332985 5.910448 5.904867 7.424123 7.377121 2.471746 4.343051 0.000000 6.760328 2.054864 10.259131 3.757903 6.675647 5.776046 7.853429 8.700348 6.707300 5.981480 4.412202 4.467711 8.082900 6.587862 9.090695 3.324512 8.988459 7.807854 1.099370 10.510428 7.247412 8.542765 7.609624 9.249836 9.539828 4.051114 4.315875 5.685932 10.119362 7.953649 0.000000 7.099475 2.131607 9.150940 2.659930 6.429913 5.281537 7.684404 8.244365 5.947654 6.102507 4.074527 4.629973 7.390286 5.543117 8.243566 2.730295 7.944062 6.655845 1.103324 9.260990 6.845862 8.495968 7.589081 8.710007 9.138750 4.622332 4.451304 4.524454 9.320532 6.660220 1.817148 0.000000 7.073236 2.132043 8.946968 2.673393 6.432619 5.248135 7.432357 8.059662 5.844519 6.103804 4.083464 4.686259 7.220468 5.468518 8.042348 2.735301 7.764637 6.536433 1.103233 9.079983 7.104149 8.286674 7.083025 8.727298 8.806025 4.374814 4.881200 4.533720 9.087454 6.569437 1.816666 1.794792 0.000000 10.113016 8.792331 2.133692 6.575584 7.650480 6.626874 7.700615 6.525401 5.227994 8.994981 7.468481 8.912458 5.150569 4.233746 4.098124 7.423499 2.779999 2.887002 9.211914 1.106724 7.650018 8.644332 7.896898 6.727825 6.737909 9.604112 9.425587 4.758971 4.517283 2.399805 10.305454 8.922547 8.942486 0.000000 10.933551 10.036637 2.049527 7.885242 8.488738 7.612114 8.219075 6.926318 6.144412 9.897454 8.582726 9.980281 5.725669 5.362896 4.427377 8.659937 3.325959 3.966148 10.518076 1.099551 8.565615 9.101572 8.313901 7.193510 6.847167 10.607303 10.621594 6.048564 4.473547 3.696744 11.601002 10.354274 10.150841 1.805093 0.000000 10.089386 8.609458 2.133654 6.428903 7.706267 6.617113 7.576166 6.516067 5.213996 8.983040 7.402464 8.861035 5.138962 4.217757 4.086488 7.286936 2.772481 2.876565 8.977945 1.106660 7.957132 8.572318 7.518319 6.992012 6.562298 9.379222 9.533709 4.737470 4.502798 2.393623 10.057313 8.860345 8.519167 1.809793 1.805254 0.000000 0.4782225 0.2226547 0.1539673 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= 224 224 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10183 LenP2D= 32909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 225 226 226 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.661785201797 -918.773915221583 -0.112130019785 -918.866647742332 -0.092732520749 -918.277100950853 0.589546791479 -918.952260225869 -0.675159275017 -919.001696480025 -0.049436254156 -919.004440541722 -0.002744061697 -919.004513809755 -0.000073268033 -919.004523218216 -0.000009408461 -919.004633391794 -0.000110173578 -919.004633389430 0.000000002364 -919.004633693103 -0.000000303673 -919.004633821385 -0.000000128281 -919.004633833130 -0.000000011745 -919.004633833574 -0.000000000445 -919.004633833732 -0.000000000158 -919.004633833725 0.000000000007 -919.004633833726 -0.000000000001 -919.004633834 18 9.157169005169e+02 -5.181071317975e+03 1.828873164438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02726978e+00 -9.13530399e-01 8.38242038e-02 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 8 8 8 8 6 6 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 0.051195256 0.062341171 0.003827738 0.017124142 0.012091313 0.005150832 -0.012515455 0.003301905 0.003057167 -0.051620516 -0.045820705 -0.018084406 -0.001184479 -0.004405463 -0.003000507 -0.009368863 0.018648612 -0.006241392 0.002175721 0.011779215 0.006295297 -0.001273856 0.013985835 0.004198600 0.004462283 -0.002644111 0.000711155 -0.047041696 -0.054622572 -0.007781525 0.015157512 -0.008672437 -0.002486540 0.008951616 -0.008169774 0.005372929 -0.002362388 0.006216706 0.001461988 0.003422622 -0.015187942 -0.007250452 0.005717746 -0.006111640 -0.002952152 0.033733747 0.036338339 0.012317230 -0.001051345 0.011750603 0.004438977 -0.001744001 -0.003054404 -0.001104838 0.005601458 -0.000182314 0.001950204 -0.008245293 0.009364958 0.004747444 0.000381820 0.000053345 0.004999516 -0.000780307 -0.001476631 -0.000489860 -0.000081733 -0.002146068 -0.001963146 0.001939261 -0.001095121 0.000839691 0.000170777 -0.001110155 -0.002499846 -0.000561267 0.002532803 -0.002615433 0.001243086 0.001928198 -0.000560394 -0.002537206 0.005345790 0.003420765 -0.002645369 0.002868565 0.001456221 -0.002971529 -0.004973707 -0.001875375 0.002381609 -0.006428500 0.001616818 -0.000625448 -0.005968351 -0.002987732 -0.002669590 -0.005832227 0.003012644 -0.001007577 -0.005249428 -0.007108614 -0.003873183 -0.006983386 -0.001973602 0.000502446 -0.008412421 0.002100598 0.062341171 0.014556104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.021303084837 -919.021326222952 -0.000023138115 -919.021326192568 0.000000030384 -919.021326344585 -0.000000152017 -919.021326420745 -0.000000076160 -919.021326427094 -0.000000006350 -919.021326427692 -0.000000000598 -919.021326427752 -0.000000000060 -919.021326427776 -0.000000000024 -919.021326428 9 9.146298301514e+02 -5.133470854118e+03 1.805708262061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.803301 -18.802958 -18.761281 -18.756205 -10.026410 -9.991596 -9.973812 -9.957907 -9.948030 -9.940145 -9.927538 -9.926653 -9.921244 -9.921086 -9.909885 -9.909224 -9.908938 -9.907735 -9.905040 -9.902644 -1.001628 -0.978724 -0.956861 -0.922580 -0.806924 -0.776838 -0.736042 -0.701511 -0.690971 -0.669132 -0.660187 -0.633120 -0.619893 -0.576538 -0.560635 -0.547149 -0.514188 -0.494491 -0.480230 -0.476432 -0.458001 -0.442587 -0.428116 -0.421373 -0.420259 -0.410885 -0.407752 -0.401496 -0.395272 -0.387970 -0.379147 -0.375661 -0.372570 -0.361749 -0.354542 -0.352280 -0.346910 -0.342001 -0.328892 -0.321237 -0.317462 -0.310345 -0.302327 -0.293402 -0.286627 -0.279335 -0.254151 -0.239840 -0.226657 -0.224723 -0.201096 -0.192223 -0.096516 -0.070794 -0.042038 -0.022058 0.036518 0.037012 0.046237 0.083706 0.084851 0.087801 0.095364 0.100133 0.107203 0.112688 0.121867 0.133245 0.142901 0.151879 0.156344 0.161382 0.162415 0.163133 0.170685 0.171334 0.173305 0.181886 0.188871 0.190958 0.194759 0.199394 0.210023 0.212636 0.218230 0.224218 0.225674 0.227979 0.243274 0.244052 0.257710 0.260632 0.263054 0.271566 0.274535 0.277838 0.286425 0.291104 0.297808 0.304831 0.311076 0.313536 0.319962 0.332938 0.336584 0.349193 0.359550 0.362961 0.369901 0.374196 0.382327 0.387713 0.393364 0.399071 0.406428 0.418151 0.424386 0.437976 0.440227 0.446132 0.448956 0.452835 0.467830 0.473970 0.481839 0.498662 0.505067 0.517264 0.520890 0.531185 0.545109 0.567087 0.573158 0.585588 0.593608 0.610039 0.620796 0.629455 0.649760 0.688478 0.705581 0.721677 0.727673 0.740204 0.751449 0.779155 0.783743 0.790622 0.809304 0.814322 0.824113 0.837567 0.851947 0.866259 0.872044 0.883234 0.912796 0.919089 0.928103 0.950395 0.974435 0.979325 1.004981 1.023533 1.026615 1.029927 1.040488 1.044746 1.060835 1.078685 1.090392 1.095339 1.109372 1.121638 1.146316 1.166332 1.173631 1.195249 1.215104 1.244689 1.268786 1.293417 1.307371 1.396143 1.429795 1.438151 1.470292 1.485421 1.687218 1.702330 1.756548 1.824300 22.288819 22.462891 22.489245 22.505595 22.509081 22.541009 22.577900 22.596535 22.627635 22.648809 22.678576 22.686096 22.717682 22.739358 22.790710 22.807683 41.511614 41.544016 41.547657 41.577539 29.116359 29.116166 29.116746 29.116741 15.956052 15.955421 15.956339 15.958245 15.958453 15.954171 15.953768 15.954645 15.954526 15.953802 15.956415 15.954280 15.953803 15.957174 15.952610 15.952824 2.474620 2.546139 2.653668 2.816635 1.461520 1.531667 1.453354 1.623066 1.630021 1.597650 1.622379 1.601722 1.721963 1.485884 1.541747 1.564881 1.606823 1.405353 1.607537 1.407412 1.634531 1.368048 1.342419 1.253686 1.247860 1.690092 1.097366 1.600486 1.298574 1.465446 1.212393 1.340501 1.669659 1.477710 1.539300 1.343403 1.387525 1.533158 1.561598 1.293108 1.680193 1.681407 1.981715 1.919086 1.472983 1.688516 2.287441 1.565642 2.094390 1.544900 2.283730 1.655468 1.809532 1.967473 1.383133 1.860305 1.928052 1.913830 1.995291 1.180973 1.380402 1.191409 1.292368 1.251713 1.379934 1.347941 1.425860 1.378900 1.279670 1.687973 1.873415 1.316665 1.202508 1.290200 1.504113 1.341058 1.332100 1.464453 1.331727 1.862462 1.613249 1.690820 1.645777 1.654149 1.372101 1.139036 1.681777 1.222008 1.682515 1.563342 1.457722 1.417652 1.655331 1.811719 1.411817 1.683067 1.939680 1.446973 1.757874 1.736797 1.673248 1.981595 1.444552 1.943746 1.672531 1.476254 2.147224 2.224003 1.961831 1.659878 1.847077 1.728106 1.790268 1.884828 2.090639 2.196255 2.239783 2.036537 1.817060 1.935841 1.873171 2.185923 1.834256 1.987052 1.906248 2.794128 2.076408 2.027132 1.919220 2.720309 2.144568 2.424286 2.084232 2.393834 2.132918 2.361651 3.102187 2.500555 1.838164 2.489833 2.200781 2.545531 2.413771 2.411707 2.390988 2.558683 2.720435 2.546608 2.471586 2.617124 2.472804 2.699807 2.679747 2.782931 2.540062 2.858524 2.808594 2.872422 2.896411 2.789925 2.953014 2.721974 2.866823 2.903102 2.851736 2.765775 2.546824 2.543202 2.759011 2.707023 2.971722 2.659268 2.827066 2.796413 2.895831 2.966812 2.871991 2.872361 2.816102 2.990050 3.053373 3.277280 2.882998 2.931110 2.927563 2.922825 3.139085 2.987558 5.131053 5.135301 5.345348 5.205746 57.413461 57.409978 57.411024 57.391126 57.392341 57.413626 57.403841 57.406162 57.408488 57.404778 57.387656 57.381497 57.397135 57.398435 57.397373 57.383674 105.848237 105.842331 105.842800 105.839558 9.146298301514D+02 PT3962.300S 2018-04-12T18:28:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C 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 -0.132669 -0.274931 -0.253314 -0.243453 -0.340449 0.185849 -0.467588 -0.572260 0.160596 0.067130 0.049780 -0.602047 0.350444 -0.351920 -0.560363 0.146443 0.336083 -0.435488 -0.501148 -0.537865 0.273412 0.245551 0.231994 0.230257 0.233863 0.276623 0.262247 0.300205 0.265794 0.252120 0.230930 0.238574 0.237651 0.225841 0.244765 0.227343 0.00000 -9.99160 -9.97381 -9.95791 -9.94803 -9.94014 -9.92754 -9.92665 -9.92124 -9.92109 -9.90988 -9.90922 -9.90894 -9.90773 -9.90504 -9.90264 -1.00163 -0.97872 -0.95686 -0.92258 -0.80692 -0.77684 -0.73604 -0.70151 -0.69097 -0.66913 -0.66019 -0.63312 -0.61989 -0.57654 -0.56063 -0.54715 -0.51419 -0.49449 -0.48023 -0.47643 -0.45800 -0.44259 -0.42812 -0.42137 -0.42026 -0.41089 -0.40775 -0.40150 -0.39527 -0.38797 -0.37915 -0.37566 -0.37257 -0.36175 -0.35454 -0.35228 -0.34691 -0.34200 -0.32889 -0.32124 -0.31746 -0.31034 -0.30233 -0.29340 -0.28663 -0.27934 -0.25415 -0.23984 -0.22666 -0.22472 -0.20110 -0.19222 -0.09652 -0.07079 -0.04204 -0.02206 0.03652 0.03701 0.04624 0.08371 0.08485 0.08780 0.09536 0.10013 0.10720 0.11269 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85913 0.98000 0.85346 1.23328 1.17752 0.95652 0.34200 0.29967 0.34161 1.13241 0.85927 0.95143 0.89879 1.10751 1.04496 1.25744 0.30536 0.24720 0.47822 1.13233 0.85935 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0.357670 -0.369997 -0.562347 0.149510 0.326201 -0.411800 -0.498739 -0.534782 0.267054 0.246208 0.232249 0.226815 0.240283 0.276084 0.265249 0.318562 0.258377 0.246219 0.231407 0.239382 0.239644 0.225690 0.246768 0.226432 0.00000 -1.11735663e+00 -9.20287154e-01 -1.57437228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8400 -2.3391 -0.4002 3.7010 -108.9531 -110.8564 -115.8349 -8.8123 -0.3380 -0.8903 2.9283 1.0251 -3.9534 -8.8123 -0.3380 -0.8903 -106.5726 -24.4112 9.5760 -19.4385 -133.6790 -7.3716 13.6514 7.8985 5.5213 -9.3216 -5280.6616 -2643.2744 -196.6005 119.4162 6.1998 -175.3967 -78.1198 -13.2946 -65.8854 -1321.8072 -989.2561 -478.5534 -22.4250 -4.9188 44.5546 0 -919.0213264 9.326E-9 1.922E-5 2.1771516,0.7621108,-2.9392624,-6.5517501,-0.251316,-0.6619431 C01 [X(C16H16O4)] -1.1173566 -0.9202872 -0.1574372 @ -0.000032905 -0.000053969 -0.000020662 -0.000043469 0.000025740 -0.000008738 0.000007213 -0.000007735 -0.000004366 0.000003684 -0.000013535 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0.000003321 0.000001094 -0.000001530 0.000002286 0.000000234 -0.000003225 0.000003643 0.000000004 -0.000003394 0.000002768 0.000003246 -0.000002897 0.000000749 0.000003102 -0.000003048 0.000005252 0.000004842 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,7,14,15,12,13,17,9,5,11,10,6,16,1,4,3,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:36O1OOO1CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s5;s6;s10s11;s8s9;s9;s13;s2s4s11;s3s15;s14s17;s2;s3;s5;s7;s7;s8;s8;s12;s12;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290083 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,8,18,7,14,15,12,13,17,9,5,11,10,6,16,1,4,3,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:36O1OOO1CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s5;s6;s10s11;s8s9;s9;s13;s2s4s11;s3s15;s14s17;s2;s3;s5;s7;s7;s8;s8;s12;s12;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11487.inp" -scrdir="/scratch/" chk=000290083-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 000290083 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 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000176 0.000050 0.053824 0.015367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.269177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.1114457095 232 544 232 72 72 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 36 36 36 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 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,7,14,15,12,13,17,9,5,11,10,6,16,1,4,3,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:36O1OOO1CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s5;s6;s10s11;s8s9;s9;s13;s2s4s11;s3s15;s14s17;s2;s3;s5;s7;s7;s8;s8;s12;s12;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099549 0.000000 8.925930 8.519696 0.000000 6.098448 2.321179 6.552675 0.000000 2.477391 4.660060 6.490662 4.646465 0.000000 3.643862 3.723690 5.727027 3.202385 1.530327 0.000000 3.083695 5.855940 6.176947 5.672604 1.541482 2.556942 0.000000 4.513598 6.658121 4.881517 5.939621 2.485555 2.989429 1.538317 0.000000 4.934804 4.724730 4.255357 3.462406 2.547309 1.473535 2.950360 2.612044 0.000000 1.253918 4.143508 7.927920 4.892569 1.531470 2.434379 2.601748 3.902542 3.801491 0.000000 3.630301 2.358248 6.818089 2.482025 2.390626 1.398128 3.620921 4.335591 2.649612 2.411421 0.000000 2.484746 2.654204 8.134616 3.783392 2.474316 2.423627 3.745587 4.863671 3.882731 1.524486 1.526958 0.000000 5.255279 6.075977 3.690125 4.893849 2.859755 2.517140 2.554985 1.528508 1.446968 4.334520 3.874769 4.849686 0.000000 6.187848 4.799181 3.749894 2.927194 3.885960 2.553074 4.363461 3.888338 1.427083 4.987380 3.256660 4.721843 2.458648 0.000000 6.646871 7.151502 2.378258 5.635786 4.259779 3.803199 3.819745 2.510484 2.465883 5.739691 5.092704 6.194189 1.405402 2.804057 0.000000 4.954004 1.413388 7.120231 1.263290 3.841519 2.608012 4.990313 5.551490 3.393550 3.796182 1.471531 2.563373 4.794565 3.389068 5.798487 0.000000 7.610921 7.188283 1.397895 5.319428 5.167155 4.334178 4.994342 3.834072 2.861112 6.573964 5.424454 6.738614 2.461016 2.435147 1.415214 5.787176 0.000000 7.411920 6.121012 2.496357 4.072762 5.015953 3.843749 5.214649 4.377447 2.480682 6.255553 4.656215 6.105897 2.850523 1.404888 2.448409 4.723421 1.417253 0.000000 6.556124 1.478829 9.211409 2.687654 6.085509 5.014412 7.249209 7.952637 5.802281 5.622104 3.722377 4.126613 7.208470 5.564040 8.142406 2.441371 7.962158 6.748436 0.000000 10.032797 8.948265 1.467575 6.788560 7.586476 6.621747 7.435260 6.228629 5.168638 8.956076 7.538140 8.960585 4.911548 4.298893 3.724029 7.573157 2.452765 2.895284 9.426826 0.000000 2.872165 5.253953 6.584341 5.142428 1.114826 2.165937 2.151835 2.660456 2.933863 2.139179 3.030484 3.082457 3.095397 4.199509 4.392969 4.414640 5.315178 5.235365 6.651292 7.694407 0.000000 2.849824 6.592940 7.055574 6.647433 2.179260 3.504469 1.104207 2.197295 4.010623 2.830272 4.433957 4.229267 3.509334 5.433588 4.680620 5.863775 5.944488 6.259532 8.032644 8.372519 2.502717 0.000000 3.347700 5.691627 6.320729 5.576287 2.177585 2.793356 1.106462 2.188976 3.170321 2.882642 3.661801 3.811296 2.906875 4.467109 4.076786 4.899422 5.153930 5.315093 7.029686 7.525787 3.075695 1.785629 0.000000 4.718610 7.195685 5.187930 6.495211 2.804684 3.504049 2.167297 1.110812 3.190218 4.207602 4.837717 5.266336 2.158046 4.408084 2.932766 6.097018 4.235195 4.838858 8.513172 6.546764 2.515717 2.454304 3.088211 0.000000 5.236290 7.525220 4.862588 6.762677 3.461358 3.948628 2.189811 1.105551 3.433611 4.762802 5.261430 5.770298 2.163756 4.573649 2.651587 6.426667 4.039938 4.831904 8.792036 6.278219 3.712703 2.599962 2.494176 1.772202 0.000000 2.805144 2.520200 8.792373 4.095194 3.300211 3.217502 4.314492 5.553659 4.606192 2.183912 2.206287 1.105391 5.566254 5.371235 6.887979 2.851891 7.408155 6.743747 3.895379 9.585212 4.058698 4.749746 4.120482 6.082985 6.347441 0.000000 2.885094 2.749909 8.815168 4.117293 3.176186 3.170411 4.584451 5.635171 4.595724 2.173298 2.209322 1.108569 5.608183 5.326448 6.933586 2.929630 7.421639 6.716831 4.104089 9.586645 3.460413 4.962326 4.805368 5.870301 6.610355 1.758160 0.000000 6.344549 4.039005 4.646944 1.942973 4.264129 2.771581 5.001949 4.776423 2.172423 5.098057 2.980878 4.504218 3.448118 1.092747 3.896732 2.665401 3.423124 2.159735 4.627548 4.953161 4.613993 6.061634 5.046616 5.285974 5.529095 5.082576 4.997273 0.000000 7.151577 8.158637 2.548030 6.718245 4.884159 4.690527 4.165227 2.700101 3.465559 6.378453 6.031190 7.013958 2.176033 3.899110 1.095455 6.830944 2.158992 3.428816 9.191834 4.012792 4.949805 4.847202 4.447356 2.973946 2.451786 7.697823 7.769614 4.991700 0.000000 8.339647 6.459930 2.797230 4.230473 5.989986 4.712987 6.275504 5.471275 3.459561 7.147097 5.327189 6.831033 3.944188 2.161270 3.450357 5.115069 2.196470 1.093834 6.862777 2.602552 6.201421 7.331457 6.332985 5.910448 5.904867 7.424122 7.377121 2.471746 4.343051 0.000000 6.760328 2.054865 10.259131 3.757903 6.675647 5.776046 7.853429 8.700348 6.707300 5.981481 4.412202 4.467711 8.082900 6.587862 9.090695 3.324512 8.988458 7.807854 1.099370 10.510428 7.247412 8.542765 7.609624 9.249836 9.539828 4.051114 4.315876 5.685932 10.119363 7.953649 0.000000 7.099475 2.131608 9.150940 2.659930 6.429914 5.281536 7.684404 8.244365 5.947653 6.102507 4.074527 4.629973 7.390286 5.543117 8.243566 2.730294 7.944062 6.655844 1.103324 9.260990 6.845862 8.495969 7.589081 8.710007 9.138751 4.622332 4.451304 4.524454 9.320532 6.660220 1.817148 0.000000 7.073236 2.132043 8.946968 2.673393 6.432620 5.248135 7.432357 8.059663 5.844520 6.103805 4.083464 4.686259 7.220468 5.468518 8.042348 2.735301 7.764637 6.536433 1.103233 9.079983 7.104150 8.286674 7.083025 8.727298 8.806026 4.374813 4.881201 4.533721 9.087454 6.569438 1.816666 1.794793 0.000000 10.113016 8.792330 2.133692 6.575584 7.650480 6.626874 7.700614 6.525401 5.227994 8.994981 7.468481 8.912458 5.150569 4.233747 4.098125 7.423499 2.779999 2.887003 9.211914 1.106725 7.650019 8.644333 7.896898 6.727826 6.737909 9.604112 9.425587 4.758971 4.517283 2.399805 10.305454 8.922547 8.942487 0.000000 10.933550 10.036636 2.049526 7.885242 8.488738 7.612114 8.219075 6.926318 6.144411 9.897454 8.582726 9.980281 5.725669 5.362896 4.427377 8.659936 3.325959 3.966148 10.518075 1.099551 8.565616 9.101572 8.313901 7.193510 6.847167 10.607302 10.621594 6.048564 4.473547 3.696743 11.601001 10.354274 10.150841 1.805093 0.000000 10.089385 8.609458 2.133653 6.428902 7.706267 6.617113 7.576165 6.516067 5.213995 8.983040 7.402464 8.861034 5.138961 4.217757 4.086488 7.286935 2.772480 2.876565 8.977945 1.106660 7.957132 8.572318 7.518318 6.992011 6.562297 9.379221 9.533708 4.737470 4.502798 2.393623 10.057312 8.860345 8.519167 1.809793 1.805254 0.000000 C16H16O4 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 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,7,14,15,12,13,17,9,5,11,10,6,16,1,4,3,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:36O1OOO1CC3CCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s5;s6;s10s11;s8s9;s9;s13;s2s4s11;s3s15;s14s17;s2;s3;s5;s7;s7;s8;s8;s12;s12;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4782225 0.2226547 0.1539673 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= 11628 NPrTT= 59808 LenC2= 10183 LenP2D= 32909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.684488108502 -918.783899983033 -0.099411874531 -918.841287741669 -0.057387758636 -918.397816630852 0.443471110817 -918.988325339623 -0.590508708771 -919.015805826483 -0.027480486860 -919.020968625578 -0.005162799095 -919.021211548412 -0.000242922834 -919.021223764124 -0.000012215713 -919.021230295822 -0.000006531697 -919.021310796128 -0.000080500306 -919.021310660535 0.000000135593 -919.021311020247 -0.000000359712 -919.021311138056 -0.000000117810 -919.021311155418 -0.000000017362 -919.021311155834 -0.000000000416 -919.021311155932 -0.000000000098 -919.021311155984 -0.000000000052 -919.021311155967 0.000000000017 -919.021311156 19 9.146297841684e+02 -5.133470722025e+03 1.805708180991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 9.81D+02 2.62D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.95D+02 3.78D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.11D+00 8.08D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.78D-04 2.56D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.89D-08 1.77D-05. 11 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 6.05D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.86D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.901 -7.193 210.705 0.328 -1.747 98.399 602.485 -32.737 399.096 1.064 -6.299 164.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.200S 2018-04-12T18:40:38.000+02:00 -18.80331 -18.80296 -18.76128 -18.75621 -10.02641 -9.99159 -9.97381 -9.95791 -9.94803 -9.94015 -9.92754 -9.92665 -9.92124 -9.92109 -9.90989 -9.90923 -9.90893 -9.90774 -9.90504 -9.90264 -1.00163 -0.97873 -0.95686 -0.92258 -0.80692 -0.77683 -0.73604 -0.70151 -0.69097 -0.66913 -0.66019 -0.63312 -0.61989 -0.57654 -0.56063 -0.54715 -0.51419 -0.49449 -0.48023 -0.47643 -0.45800 -0.44259 -0.42812 -0.42137 -0.42026 -0.41088 -0.40776 -0.40150 -0.39527 -0.38797 -0.37914 -0.37566 -0.37257 -0.36175 -0.35454 -0.35228 -0.34691 -0.34200 -0.32889 -0.32124 -0.31746 -0.31035 -0.30233 -0.29340 -0.28663 -0.27934 -0.25415 -0.23984 -0.22666 -0.22473 -0.20110 -0.19222 -0.09652 -0.07080 -0.04203 -0.02206 0.03652 0.03701 0.04624 0.08370 0.08484 0.08780 0.09536 0.10014 0.10720 0.11267 0.12187 0.13324 0.14290 0.15188 0.15634 0.16139 0.16241 0.16313 0.17068 0.17134 0.17331 0.18189 0.18887 0.19096 0.19476 0.19939 0.21002 0.21263 0.21822 0.22421 0.22566 0.22797 0.24326 0.24405 0.25770 0.26063 0.26304 0.27156 0.27450 0.27783 0.28641 0.29107 0.29779 0.30482 0.31106 0.31353 0.31997 0.33295 0.33655 0.34919 0.35956 0.36296 0.36989 0.37419 0.38233 0.38769 0.39335 0.39906 0.40643 0.41814 0.42438 0.43797 0.44023 0.44615 0.44891 0.45284 0.46782 0.47397 0.48185 0.49868 0.50506 0.51725 0.52087 0.53119 0.54512 0.56709 0.57317 0.58558 0.59358 0.61004 0.62079 0.62945 0.64976 0.68846 0.70558 0.72167 0.72766 0.74018 0.75145 0.77914 0.78374 0.79061 0.80931 0.81431 0.82413 0.83757 0.85194 0.86626 0.87204 0.88324 0.91281 0.91908 0.92809 0.95037 0.97443 0.97932 1.00498 1.02352 1.02659 1.02993 1.04049 1.04475 1.06083 1.07867 1.09038 1.09534 1.10937 1.12163 1.14630 1.16630 1.17362 1.19524 1.21509 1.24465 1.26878 1.29342 1.30737 1.39614 1.42979 1.43814 1.47028 1.48542 1.68720 1.70232 1.75655 1.82430 22.28882 22.46289 22.48924 22.50559 22.50908 22.54101 22.57790 22.59653 22.62763 22.64881 22.67858 22.68609 22.71768 22.73936 22.79071 22.80768 41.51161 41.54401 41.54765 41.57753 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 34 35 36 O O O O C C 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 -0.175737 -0.282613 -0.257806 -0.285108 -0.322117 0.188100 -0.460023 -0.576083 0.173866 0.083586 0.057217 -0.585372 0.357527 -0.369835 -0.562290 0.149422 0.326237 -0.411807 -0.498684 -0.534825 0.267024 0.246202 0.232270 0.226814 0.240274 0.276092 0.265270 0.318508 0.258352 0.246206 0.231395 0.239374 0.239636 0.225698 0.246778 0.226451 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 20 O O O O C C C C C C C C C C C C C C C C -0.175737 -0.282613 -0.257806 -0.285108 -0.055094 0.188100 0.018449 -0.108996 0.173866 0.083586 0.057217 -0.044010 0.357527 -0.051326 -0.303938 0.149422 0.326237 -0.165601 0.211721 0.164103 0.00000 1.03632180e+00 1.01749233e+00 -1.05453298e-01 3.08900989e+02 -7.19256574e+00 2.10704793e+02 3.27503437e-01 -1.74671766e+00 9.83990633e+01 -8.2036 -2.4139 -0.0005 -0.0003 0.0004 4.3983 27.2627 39.1026 71.9967 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 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|A|A|A|A|A|A|A|A|A 27.1934 39.0611 71.9961 81.2847 96.6384 112.1676 113.5962 154.2779 159.9075 177.3058 192.8105 216.9592 226.8138 248.1885 268.1622 299.1587 324.0374 337.3773 358.1953 382.0526 413.6272 448.6934 459.1703 501.1372 519.5643 550.7125 571.2595 593.0628 605.2072 659.0030 679.1787 706.0349 713.8168 735.5969 764.2614 796.0994 833.2166 839.2503 875.8051 884.0383 906.9663 926.1985 949.3055 971.9285 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1.7971 1.9548 2.8567 1.6037 1.8274 1.8664 1.6743 1.5251 2.1284 5.6316 1.0995 1.1927 1.4276 2.4234 1.0504 1.1309 1.0542 1.0505 1.0855 1.0981 2.3951 7.3880 7.4359 8.2742 6.5439 12.4964 1.0792 1.0664 1.0325 1.0654 1.0296 1.0625 1.0927 1.0938 1.1042 1.1030 1.1041 1.1001 1.1045 1.0914 1.0910 1.0951 0.0019 0.0051 0.0137 0.0140 0.0193 0.0100 0.0194 0.0461 0.0697 0.0586 0.0442 0.0551 0.0851 0.0878 0.3033 0.3152 0.2770 0.2394 0.3150 0.3712 0.7880 0.3531 0.4976 0.6131 0.6037 0.7533 0.7809 0.9768 0.8484 0.9035 1.1926 1.6424 1.7200 1.4700 1.3988 0.8874 0.5987 2.0671 1.3326 0.9756 0.8623 1.5722 1.6503 2.8291 2.1369 0.8596 1.5881 1.5038 1.8441 0.9151 0.9405 1.0469 1.6648 1.3797 1.1827 1.1185 1.2127 2.1443 1.3820 1.4738 1.5813 1.7474 2.6308 1.4951 1.7660 1.8324 1.7261 1.6037 2.2845 6.2907 1.3016 1.4195 1.7262 2.9703 1.3014 1.4064 1.3307 1.3301 1.3859 1.4045 3.1215 10.4875 10.6171 12.3590 10.2146 20.4855 5.4407 5.4976 5.3548 5.6060 5.4619 5.6442 5.9341 5.9679 6.0850 6.1356 6.2540 6.3489 6.4304 6.3576 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