Gaussian 09 GINC-KIMIK2027 CBGUSER 000281265 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28068.inp" -scrdir="/scratch/" chk=000281265.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 000281265 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 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 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 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 31 3 4 7 5 9 6 10 8 12 8 13 11 18 19 20 14 21 15 22 23 24 16 25 17 26 16 27 17 28 29 30 1.433 0.9757 1.4125 1.4128 1.5043 1.4329 1.4463 1.4328 1.4465 1.4008 1.4464 1.4011 1.4463 1.5353 1.1127 1.1092 1.0893 1.3623 1.0907 1.3623 1.0921 1.1037 1.1078 1.3617 1.0892 1.3617 1.0891 1.4374 1.0886 1.4374 1.0888 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 2 11 11 18 5 5 6 3 3 14 4 4 15 1 1 1 7 7 23 5 5 16 6 6 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 4 7 7 5 9 9 6 10 10 8 12 12 8 13 13 11 18 19 18 19 19 6 20 20 14 21 21 15 22 22 7 23 24 23 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 110.8887 120.208 119.9882 119.7986 119.611 122.6048 117.7842 119.6152 122.5532 117.8316 119.9327 119.233 120.834 119.9196 119.2352 120.8449 110.5475 111.069 111.1373 109.1694 110.428 104.3162 120.7134 119.6549 119.6317 121.4303 117.9945 120.5746 121.3653 118.0866 120.548 110.2516 109.6778 102.7379 112.1162 112.0731 109.5765 120.8632 117.8574 121.2795 120.8315 117.8786 121.2899 120.492 121.3093 118.1986 120.5192 121.244 118.2368 120.1967 121.4817 118.3216 120.217 121.47 118.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 12 12 3 3 8 8 4 4 13 13 4 4 8 8 2 2 2 18 18 18 19 19 19 3 3 21 21 4 4 22 22 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 23 24 5 9 5 9 6 10 6 10 11 18 19 11 18 19 8 12 8 12 14 21 14 21 8 13 8 13 15 22 15 22 6 20 6 20 16 25 16 25 5 20 5 20 17 26 17 26 1 23 24 1 23 24 1 23 24 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30 64.8715 -59.0547 -175.5207 -0.0479 179.9456 -179.2231 0.7704 0.115 -179.8295 179.2918 -0.6527 91.9357 -146.7189 -31.058 -87.2429 34.1025 149.7634 -0.0425 179.7785 179.9637 -0.2153 -179.7218 0.5558 0.2719 -179.4506 -0.0932 -179.9001 179.8539 0.047 179.8134 -0.2952 -0.1321 179.7593 0.0647 179.9721 -179.7534 0.154 -0.0059 -179.9819 179.8134 -0.1626 0.0031 -179.9044 179.8069 -0.1006 0.0852 -179.9439 -179.72 0.251 170.9445 -66.5513 57.1647 48.4812 170.9854 -65.2985 -65.6505 56.8537 -179.4302 -0.1034 179.9879 179.612 -0.2968 0.0862 -179.9401 -179.8025 0.1712 0.1817 -179.9162 -179.8431 0.059 -0.1353 179.9228 179.8947 -0.0472 -0.1291 179.9657 179.7824 -0.1228 0.0503 179.994 -179.9242 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7867 LenP2D= 26495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.97D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00769 0.01128 0.01435 0.01624 0.01640 0.01655 0.01702 0.01735 0.01818 0.01883 0.01885 0.01911 0.01958 0.01990 0.02036 0.02047 0.02074 0.02086 0.02089 0.02182 0.02188 0.02334 0.02334 0.04121 0.04878 0.05427 0.05846 0.09393 0.11640 0.12445 0.12875 0.13966 0.15770 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16108 0.16970 0.21800 0.21958 0.22000 0.22321 0.22535 0.22619 0.23279 0.24473 0.24634 0.24982 0.24999 0.28806 0.31415 0.32188 0.32782 0.32853 0.32999 0.33240 0.34376 0.34673 0.34818 0.34901 0.34917 0.34938 0.34952 0.34967 0.34971 0.35109 0.36654 0.36983 0.37473 0.38580 0.39087 0.39882 0.40418 0.41144 0.43461 0.45038 0.45623 0.49999 0.50178 0.50290 0.51220 0.52138 0.52543 RFO step: Lambda=-5.27999437D-08. 1 2 0.00030332 0.00000033 0.00000032 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.77800 1.87184 2.70759 2.70818 2.87700 2.76284 2.73090 2.76232 2.73100 2.67040 2.72419 2.67090 2.72400 2.93284 2.08462 2.09005 2.07367 2.63023 2.06791 2.63030 2.06759 2.09836 2.08271 2.62554 2.07234 2.62570 2.07234 2.71548 2.07069 2.71541 2.07047 2.06986 2.06994 1.90491 2.08975 2.10065 2.09233 2.09168 2.14524 2.04624 2.09196 2.14333 2.04786 2.08721 2.08680 2.10917 2.08693 2.08677 2.10949 1.95896 1.94141 1.93222 1.88101 1.90113 1.84472 2.11851 2.08223 2.08240 2.12358 2.08752 2.07209 2.12150 2.08920 2.07248 1.95684 1.94194 1.82266 1.92380 1.92628 1.88892 2.11473 2.06520 2.10325 2.11378 2.06565 2.10375 2.10572 2.09341 2.08405 2.10664 2.09204 2.08451 2.08924 2.10474 2.08920 2.08975 2.10436 2.08907 1.12270 -1.04081 -3.07470 -0.02549 3.10790 -3.13452 -0.00114 0.02462 -3.10705 3.13381 0.00214 1.56938 -2.60467 -0.55909 -1.53961 0.56953 2.61511 0.00778 -3.13727 -3.12607 0.01207 3.14118 -0.00179 -0.00842 3.13180 -0.00600 3.13717 3.12620 -0.01381 3.14093 0.00378 0.00902 -3.12812 0.01118 -3.14050 -3.12691 0.00460 -0.00811 3.13716 3.12998 -0.00793 -0.01205 3.13962 3.12793 -0.00358 0.00942 -3.13600 -3.13057 0.00720 3.04993 -1.05964 1.02594 0.90633 3.07994 -1.11766 -1.08717 1.08644 -3.11116 0.00047 3.14137 -3.13976 0.00114 0.00054 -3.14034 3.13772 -0.00316 -0.00007 -3.13969 3.13776 -0.00186 0.00037 3.13937 -3.13732 0.00168 0.00401 -3.13954 -3.13691 0.00273 -0.00548 3.13868 3.13540 -0.00362 0.00006 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00003 0.00004 0.00000 0.00006 0.00000 0.00004 0.00000 0.00005 -0.00001 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00005 -0.00009 -0.00001 0.00001 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0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00025 0.00005 0.00006 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 0.00002 0.00012 0.00006 -0.00006 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00011 -0.00007 0.00023 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00010 0.00011 0.00002 -0.00012 0.00010 -0.00004 -0.00025 0.00032 -0.00007 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00190 -0.00160 -0.00173 0.00004 0.00006 0.00005 0.00007 -0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00010 -0.00022 0.00001 -0.00009 -0.00021 -0.00001 -0.00006 -0.00002 -0.00007 0.00003 0.00005 0.00004 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00009 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0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00212 -0.00193 -0.00199 0.00010 0.00010 0.00015 0.00015 -0.00007 -0.00007 -0.00012 -0.00012 -0.00016 -0.00026 -0.00048 -0.00012 -0.00021 -0.00043 -0.00004 -0.00008 -0.00004 -0.00009 0.00004 0.00010 0.00005 0.00010 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00007 -0.00001 -0.00002 0.00006 0.00006 0.00001 0.00001 0.00008 0.00010 0.00005 0.00007 0.00001 0.00002 0.00004 0.00005 0.00000 -0.00035 -0.00025 0.00004 -0.00031 -0.00021 0.00010 -0.00024 -0.00015 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00002 0.00005 0.00003 0.00006 2.77815 1.87178 2.70761 2.70807 2.87705 2.76281 2.73098 2.76233 2.73107 2.67041 2.72426 2.67088 2.72408 2.93256 2.08469 2.09011 2.07368 2.63019 2.06791 2.63025 2.06761 2.09832 2.08274 2.62551 2.07235 2.62566 2.07236 2.71556 2.07069 2.71551 2.07046 2.06988 2.06996 1.90507 2.08982 2.10060 2.09230 2.09163 2.14526 2.04627 2.09191 2.14334 2.04789 2.08723 2.08677 2.10918 2.08697 2.08671 2.10950 1.95898 1.94141 1.93213 1.88093 1.90141 1.84458 2.11848 2.08226 2.08241 2.12359 2.08739 2.07221 2.12152 2.08904 2.07262 1.95687 1.94166 1.82284 1.92379 1.92629 1.88899 2.11473 2.06520 2.10325 2.11380 2.06564 2.10374 2.10568 2.09345 2.08405 2.10658 2.09207 2.08453 2.08928 2.10469 2.08921 2.08979 2.10431 2.08908 1.12058 -1.04275 -3.07669 -0.02539 3.10800 -3.13438 -0.00099 0.02455 -3.10712 3.13369 0.00202 1.56921 -2.60493 -0.55957 -1.53973 0.56932 2.61468 0.00774 -3.13736 -3.12611 0.01198 3.14122 -0.00169 -0.00837 3.13190 -0.00602 3.13718 3.12618 -0.01380 3.14091 0.00374 0.00901 -3.12817 0.01113 -3.14056 -3.12692 0.00458 -0.00806 3.13722 3.12999 -0.00792 -0.01197 3.13971 3.12798 -0.00351 0.00943 -3.13598 -3.13053 0.00725 3.04993 -1.05999 1.02569 0.90636 3.07963 -1.11788 -1.08707 1.08620 -3.11131 0.00049 3.14141 -3.13979 0.00113 0.00054 -3.14035 3.13775 -0.00314 -0.00006 -3.13967 3.13777 -0.00184 0.00035 3.13932 -3.13735 0.00162 0.00395 -3.13960 -3.13698 0.00266 -0.00546 3.13873 3.13544 -0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.002472 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101717e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 11 31 3 4 7 5 9 6 10 8 12 8 13 11 18 19 20 14 21 15 22 23 24 16 25 17 26 16 27 17 28 29 30 1.4701 0.9905 1.4328 1.4331 1.5224 1.462 1.4451 1.4618 1.4452 1.4131 1.4416 1.4134 1.4415 1.552 1.1031 1.106 1.0973 1.3919 1.0943 1.3919 1.0941 1.1104 1.1021 1.3894 1.0966 1.3895 1.0966 1.437 1.0958 1.4369 1.0956 1.0953 1.0954 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 2 2 2 11 11 18 5 5 6 3 3 14 4 4 15 1 1 1 7 7 23 5 5 16 6 6 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 4 7 7 5 9 9 6 10 10 8 12 12 8 13 13 11 18 19 18 19 19 6 20 20 14 21 21 15 22 22 7 23 24 23 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 109.1432 119.7337 120.3582 119.8818 119.8446 122.913 117.2409 119.8602 122.8039 117.3336 119.5883 119.5647 120.8467 119.5723 119.563 120.8646 112.2404 111.2344 110.708 107.7742 108.9265 105.6946 121.3819 119.3031 119.3125 121.672 119.6061 118.7219 121.5527 119.7026 118.7442 112.1185 111.2651 104.4306 110.2254 110.3679 108.227 121.1652 118.3272 120.5073 121.1107 118.3532 120.5357 120.6489 119.9437 119.4074 120.7015 119.8648 119.4337 119.7049 120.5928 119.7022 119.7341 120.5709 119.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 12 12 3 3 8 8 4 4 13 13 4 4 8 8 2 2 2 18 18 18 19 19 19 3 3 21 21 4 4 22 22 5 5 25 25 6 6 26 26 9 9 27 27 10 10 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 11 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 23 24 5 9 5 9 6 10 6 10 11 18 19 11 18 19 8 12 8 12 14 21 14 21 8 13 8 13 15 22 15 22 6 20 6 20 16 25 16 25 5 20 5 20 17 26 17 26 1 23 24 1 23 24 1 23 24 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 64.3261 -59.6343 -176.1675 -1.4604 178.0694 -179.5949 -0.0652 1.4103 -178.0211 179.5539 0.1225 89.9186 -149.2366 -32.0335 -88.2132 32.6317 149.8348 0.4455 -179.7525 -179.1105 0.6915 179.9762 -0.1025 -0.4825 179.4387 -0.344 179.7467 179.118 -0.7913 179.9618 0.2168 0.5169 -179.2281 0.6403 -179.9372 -179.159 0.2635 -0.4647 179.7461 179.3346 -0.4545 -0.6906 179.8869 179.2175 -0.205 0.5396 -179.6793 -179.3685 0.4126 174.7481 -60.7131 58.7821 51.9286 176.4674 -64.0374 -62.2903 62.2484 -178.2563 0.0267 179.9875 -179.8952 0.0656 0.0309 -179.9283 179.7783 -0.1809 -0.0042 -179.8911 179.7804 -0.1066 0.0213 179.8726 -179.755 0.0963 0.2295 -179.8825 -179.7314 0.1565 -0.3141 179.8333 179.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752607 0.000000 4.647531 1.412499 0.000000 4.499941 1.412779 2.449323 0.000000 5.959500 2.459349 1.432881 2.831434 0.000000 5.846140 2.459568 2.831623 1.432795 2.435175 0.000000 2.435972 1.504261 2.526256 2.524081 3.840009 3.838599 0.000000 6.448171 2.829821 2.453263 2.453263 1.400803 1.401078 4.334017 0.000000 4.690468 2.507725 1.446335 3.791549 2.465182 4.276730 2.944968 3.753889 0.000000 4.383702 2.507464 3.791231 1.446462 4.276711 2.465833 2.939940 3.754523 5.014679 0.000000 1.433048 2.498237 3.352619 3.307034 4.593304 4.560793 1.535311 5.071318 3.603510 3.513986 0.000000 7.021711 3.775044 2.483878 4.277749 1.446435 3.761966 5.009810 2.476179 2.813520 5.723134 5.685915 0.000000 6.825200 3.775134 4.277765 2.483680 3.761837 1.446259 5.007408 2.476397 5.722985 2.814510 5.632539 4.952410 0.000000 5.935188 3.747964 2.450047 4.899237 2.826623 5.087834 4.307207 4.227425 1.362317 6.221516 4.870326 2.426728 6.502566 0.000000 5.582045 3.747373 4.898548 2.449350 5.087278 2.826365 4.302160 4.227439 6.221113 1.362282 4.774508 6.502215 2.427040 7.348206 0.000000 7.013509 4.258146 2.845883 5.101700 2.442742 4.877747 5.192327 3.717671 2.430884 6.528249 5.797916 1.361654 6.172919 1.437382 7.473365 0.000000 6.719404 4.257646 5.101179 2.845095 4.877289 2.442278 5.188186 3.717710 6.527779 2.431175 5.719064 6.172689 1.361739 7.473397 1.437372 7.319526 0.000000 2.604454 2.168958 3.392973 2.695575 4.585321 4.099013 1.112715 4.849558 3.934580 2.604247 2.171921 5.842775 5.054274 5.287224 3.899365 6.124321 4.980249 0.000000 2.754056 2.167156 2.685508 3.399716 4.093469 4.590859 1.109225 4.850109 2.583978 3.945812 2.185489 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85955 0.94430 0.88926 1.16332 1.02625 1.27262 0.37970 0.28475 0.47134 1.17431 0.81374 0.74972 0.40941 0.92785 0.90100 0.77734 -0.05441 -0.13407 0.20021 1.17430 0.81371 0.75006 0.48361 0.92691 0.91410 0.78743 -0.04676 -0.18449 0.20357 1.17430 0.81370 0.75011 0.48302 0.92736 0.91377 0.78761 -0.04593 -0.18275 0.20255 1.17431 0.81373 0.75351 0.43177 0.93438 0.91647 0.77664 -0.06738 -0.38327 0.18029 1.17431 0.81373 0.75360 0.43151 0.93401 0.91745 0.77578 -0.06627 -0.38217 0.17985 1.17421 0.81410 0.71796 0.71177 0.93753 0.87748 0.88202 0.25597 0.13395 0.13220 1.17430 0.81385 0.74669 0.60745 0.93005 0.93505 0.77734 0.34909 0.22766 0.25331 1.17434 0.81395 0.75252 0.52630 0.92336 0.93690 0.77262 0.03652 0.18023 0.24828 1.17434 0.81394 0.75262 0.53301 0.92272 0.94094 0.76906 0.03179 0.18524 0.24539 1.17441 0.81420 0.74681 0.60379 0.97427 0.71165 0.90358 0.27834 0.04399 0.10069 1.17435 0.81395 0.75383 0.54216 0.92569 0.93625 0.76614 0.10159 0.19941 0.24425 1.17435 0.81395 0.75371 0.54159 0.92448 0.93726 0.76708 0.09830 0.20097 0.24476 1.17437 0.81407 0.75298 0.53260 0.94985 0.91030 0.76423 0.12538 0.01682 0.23578 1.17437 0.81407 0.75311 0.53553 0.95103 0.91059 0.76237 0.12326 0.01871 0.23516 1.17437 0.81411 0.75342 0.52637 0.94983 0.90989 0.76535 0.09961 0.01736 0.23440 1.17437 0.81411 0.75360 0.52679 0.95008 0.91053 0.76386 0.10450 0.01173 0.23430 0.50985 0.24714 0.51509 0.26770 0.51920 0.23089 0.52100 0.25517 0.51891 0.23679 0.51841 0.26849 0.51492 0.24423 0.51978 0.23210 0.51989 0.23235 0.51950 0.24982 0.51916 0.24812 0.51925 0.24813 0.51924 0.24812 0.49733 0.16745 -1.3718 -0.8284 -0.5458 1.6929 -86.3342 -95.2813 -105.2539 -7.6320 0.0483 -7.3492 9.2889 0.3419 -9.6308 -7.6320 0.0483 -7.3492 3.1225 -69.3516 0.0283 -37.8025 -9.2075 -0.2206 0.9722 0.7247 -16.9536 -0.4117 -2773.2256 -2268.2719 -206.0237 -23.9049 -3.5889 -210.3685 -134.4599 -6.2919 14.3458 -824.0241 -626.1343 -427.9683 -22.9673 -5.2501 -9.7319 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854126 0.000000 4.731536 1.432794 0.000000 4.646686 1.433107 2.478607 0.000000 6.085454 2.505070 1.462031 2.871427 0.000000 6.019679 2.505297 2.871780 1.461755 2.464680 0.000000 2.507550 1.522444 2.564305 2.558447 3.905073 3.901173 0.000000 6.600338 2.872854 2.484890 2.484677 1.413114 1.413381 4.395245 0.000000 4.731992 2.528134 1.445133 3.823091 2.481968 4.314810 2.989169 3.778594 0.000000 4.554224 2.527144 3.822265 1.445184 4.314614 2.483000 2.976422 3.779402 5.052995 0.000000 1.470053 2.552475 3.408615 3.386806 4.688756 4.672573 1.551990 5.178084 3.633907 3.589193 0.000000 7.128028 3.816315 2.509089 4.312896 1.441580 3.783693 5.073313 2.482756 2.835011 5.756063 5.773457 0.000000 7.014604 3.816419 4.313147 2.508739 3.783699 1.441477 5.067026 2.483118 5.756161 2.836750 5.747039 4.965493 0.000000 5.994576 3.798487 2.477477 4.955428 2.847510 5.140405 4.380959 4.260577 1.391858 6.283547 4.931169 2.444160 6.547705 0.000000 5.788898 3.797046 4.954081 2.476115 5.139363 2.846978 4.368230 4.260314 6.282931 1.391895 4.882755 6.546808 2.444560 7.429608 0.000000 7.099410 4.315697 2.883175 5.161612 2.466080 4.930463 5.269188 3.754187 2.457911 6.588891 5.880475 1.389378 6.217186 1.436972 7.550167 0.000000 6.927724 4.314636 5.160802 2.881787 4.929810 2.465400 5.258815 3.754155 6.588351 2.458552 5.840483 6.216709 1.389460 7.550426 1.436935 7.395026 0.000000 2.675520 2.179745 3.431106 2.719862 4.647679 4.153437 1.103134 4.904587 3.986835 2.638228 2.161213 5.904725 5.108640 5.369322 3.961699 6.205296 5.043106 0.000000 2.774286 2.175296 2.718004 3.426524 4.151842 4.644051 1.106007 4.901995 2.641239 3.979389 2.178403 5.108600 5.900516 3.965381 5.362170 5.045781 6.199075 1.760750 0.000000 7.674721 3.970188 3.479277 3.479144 2.172310 2.172652 5.492585 1.097341 4.652548 4.653853 6.239864 2.703961 2.704691 4.891910 4.892292 4.088863 4.089571 5.981663 5.979298 0.000000 3.987065 2.775689 2.201911 4.198318 3.480963 4.982202 2.630652 4.676654 1.094291 5.218602 3.146142 3.928934 6.405565 2.144439 6.548273 3.441776 7.067577 3.620325 2.003303 5.624812 0.000000 3.769670 2.775396 4.197796 2.202869 4.982231 3.482108 2.616662 4.677544 5.219255 1.094121 3.092812 6.405620 3.930485 6.549267 2.144574 7.068417 3.442211 2.000473 3.613278 5.626055 5.153366 0.000000 2.139651 2.818792 3.213613 3.827471 4.444378 4.903595 2.198460 5.134092 3.160527 4.333607 1.110403 5.325966 6.084146 4.297436 5.602860 5.276193 6.380231 3.088502 2.535794 6.145532 2.700462 4.031358 0.000000 2.045300 2.802371 3.825195 3.173336 4.892850 4.404364 2.194084 5.107449 4.353358 3.103427 1.102123 6.081981 5.276670 5.625424 4.235461 6.392284 5.217661 2.526698 3.096273 6.117696 4.062585 2.644348 1.792551 0.000000 8.126669 4.688026 3.493461 4.936160 2.186559 4.108102 6.040645 2.697931 3.931599 6.345420 6.735282 1.096634 5.056861 3.445984 6.952345 2.163313 6.400985 6.814401 6.145546 2.453621 5.025564 7.110376 6.303929 6.941991 0.000000 8.028761 4.688431 4.936924 3.493294 4.108681 2.186758 6.035680 2.698800 6.345673 3.933342 6.713198 5.057438 1.096638 6.953515 3.446462 6.401794 2.163691 6.145915 6.810905 2.455002 7.110508 5.027117 6.949455 6.257272 4.908305 0.000000 6.320553 4.684360 3.467958 5.933745 3.943223 6.213016 5.011755 5.356267 2.158821 7.205271 5.442451 3.430114 7.629391 1.095761 8.407005 2.193596 8.600431 6.003416 4.421805 5.968431 2.464697 7.366937 4.728519 6.246178 4.344629 8.048969 0.000000 6.073502 4.682420 5.931920 3.466382 6.211709 3.942571 4.997144 5.355885 7.204262 2.157913 5.386305 7.628246 3.430491 8.406584 1.095643 8.599855 2.193754 4.416396 5.995406 5.968818 7.365456 2.463658 6.214036 4.664029 8.047651 4.345171 9.350914 0.000000 8.079917 5.410966 3.978356 6.232077 3.462386 5.905246 6.333876 4.643389 3.442303 7.666113 6.898739 2.163124 7.126189 2.196445 8.590771 1.095322 8.358092 7.277926 6.049376 4.792566 4.332558 8.162400 6.226933 7.426224 2.503529 7.200215 2.517734 9.651528 0.000000 7.890529 5.409943 6.231420 3.977007 5.904827 3.461779 6.323015 4.643564 7.665652 3.442748 6.855934 7.125997 2.163002 8.591169 2.196369 8.358278 1.095364 6.046027 7.271624 4.793584 8.161621 4.332719 7.411621 6.166610 7.199728 2.503743 9.652214 2.517979 9.284549 0.000000 0.990537 4.147643 4.830503 5.149675 6.257698 6.505540 2.727238 6.943857 4.557229 5.218467 2.024165 7.176961 7.607913 5.744033 6.519479 6.973421 7.622158 2.990843 2.580956 8.026820 3.650702 4.463166 2.407678 2.879406 8.225661 8.600196 5.921271 6.857059 7.902299 8.621663 0.000000 0.5651775 0.4287399 0.2504741 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7844 LenP2D= 26359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.09D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.145865697379 -692.237301067758 -0.091435370379 -692.380344356203 -0.143043288445 -692.387590479784 -0.007246123581 -692.393045380158 -0.005454900374 -692.395577745981 -0.002532365823 -692.395633962758 -0.000056216777 -692.395649477000 -0.000015514242 -692.395508575204 0.000140901796 -692.395509158507 -0.000000583303 -692.395508993430 0.000000165078 -692.395509287897 -0.000000294467 -692.395509291597 -0.000000003701 -692.395509292426 -0.000000000828 -692.395509292536 -0.000000000111 -692.395509292593 -0.000000000057 -692.395509292551 0.000000000042 -692.395509293 17 6.895533507081e+02 -3.817002394908e+03 1.331630650823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39717165e-01 -3.25905930e-01 -2.14750657e-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 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 0.012716406 0.023852850 0.002994214 -0.001601755 0.006606283 -0.007169199 -0.008948703 0.007480494 -0.001646012 0.008913281 0.007882116 -0.001785906 -0.010973384 -0.014073754 0.003343590 0.011285915 -0.013345077 0.003537622 0.003017905 -0.000957605 -0.008694486 0.000051923 -0.004297197 0.000549327 0.020370044 0.011799397 -0.001870301 -0.021105499 0.012610250 -0.002417740 0.005019803 -0.000794041 0.002939880 0.021330378 -0.006962184 0.001298237 -0.021039616 -0.007629531 0.001159974 -0.017801814 -0.011417343 0.002269661 0.018323211 -0.010867001 0.002395127 -0.019302189 0.009257585 -0.001838203 0.019024431 0.009975096 -0.001825108 -0.003514026 0.000379784 0.005863745 0.001336194 0.000924345 0.003068928 0.000052728 -0.005025247 0.001085754 -0.003199959 0.001749237 0.000128403 0.002941403 0.001101968 0.000313879 -0.002542641 -0.007282788 0.002390653 -0.004628299 -0.005579918 -0.001908839 -0.000322569 -0.004899586 0.001013188 0.000459670 -0.004998684 0.001027078 -0.003621656 0.003504478 -0.000776094 0.003251321 0.003525222 -0.000739454 -0.003328926 -0.003521611 0.000698379 0.003412324 -0.003416442 0.000715310 -0.009575900 0.004418904 -0.006121610 0.023852850 0.008326976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.403622696719 -692.403639852383 -0.000017155665 -692.403639207193 0.000000645191 -692.403640150438 -0.000000943245 -692.403640155034 -0.000000004596 -692.403640176929 -0.000000021895 -692.403640178336 -0.000000001407 -692.403640178398 -0.000000000062 -692.403640178427 -0.000000000029 -692.403640178 9 6.888081362519e+02 -3.790326910877e+03 1.318709704776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760398 -9.945675 -9.921721 -9.921310 -9.920402 -9.919613 -9.919142 -9.911328 -9.910215 -9.910087 -9.909584 -9.909394 -9.909092 -9.908537 -9.907360 -9.906608 -9.904725 -0.926029 -0.805403 -0.774455 -0.738295 -0.725171 -0.683831 -0.676033 -0.672317 -0.633156 -0.587772 -0.573379 -0.560718 -0.535924 -0.521423 -0.487213 -0.477638 -0.453427 -0.449445 -0.418497 -0.416225 -0.413793 -0.399174 -0.395111 -0.377682 -0.374530 -0.365458 -0.361937 -0.350429 -0.345116 -0.336174 -0.326909 -0.321219 -0.308135 -0.294943 -0.289944 -0.275790 -0.272860 -0.262609 -0.232935 -0.223144 -0.220727 -0.176921 -0.094109 -0.046570 -0.034847 -0.004696 0.016168 0.034173 0.088361 0.093481 0.095636 0.104998 0.110114 0.112833 0.115633 0.127745 0.131512 0.132772 0.137763 0.146805 0.154095 0.164840 0.168778 0.172122 0.183749 0.201802 0.208755 0.224293 0.224664 0.227502 0.231815 0.243476 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29.119088 15.959951 15.954579 15.953258 15.953392 15.952971 15.952967 15.955303 15.954799 15.954537 15.954704 15.955366 15.954959 15.954761 15.954167 15.952519 15.955550 2.546226 1.469410 1.490944 1.508908 1.538415 1.601334 1.610034 1.659760 1.657134 1.561382 1.440486 1.528686 1.485972 1.339201 1.537172 1.065516 1.209212 1.364308 1.457909 1.302669 1.218767 1.331932 1.315128 1.244549 1.256382 1.418120 1.232184 1.278935 1.227992 1.390551 1.049105 1.272027 1.378492 1.612007 1.488082 1.630178 1.149076 1.322596 1.168244 1.293425 2.065703 1.293043 1.372024 1.455899 1.437737 1.424231 1.550359 1.381789 1.374030 1.720816 1.175744 1.168958 1.242396 1.279831 1.327503 1.436277 1.177845 1.158855 1.256915 1.309575 1.618013 1.169902 1.273713 1.411259 1.243906 1.523787 1.325550 1.022217 1.312158 1.086475 1.214313 1.769516 1.372650 1.236690 1.412495 1.458984 1.621638 1.575153 1.293186 1.242907 1.474429 1.504715 1.661373 1.811572 1.433308 1.573703 1.721261 2.061945 2.080278 1.447651 1.608664 1.894871 1.536860 1.426506 1.729447 2.188290 1.969826 1.549782 2.054965 2.101976 2.156424 2.020380 1.798577 2.206929 2.117864 1.597779 1.965167 1.818624 2.408263 2.008157 1.754550 2.454863 1.793080 1.705197 1.911654 2.539113 2.179072 2.322227 1.728932 2.740085 2.936659 1.866251 2.239060 2.481857 3.279557 3.304684 2.470025 2.667679 2.315561 2.517289 2.316130 2.774131 2.489942 2.472755 2.875398 2.794214 2.819353 3.050741 2.918011 2.969253 2.823661 2.819733 2.853754 2.741613 3.014760 2.980308 2.589700 2.615702 2.912750 2.659094 2.528667 2.817818 2.823259 2.912206 2.726804 3.024539 2.777762 3.270645 2.782808 2.893941 2.968481 2.853567 2.899205 4.641179 57.412189 57.406783 57.409409 57.399932 57.396815 57.396473 57.415895 57.412101 57.392408 57.399937 57.402508 57.406855 57.393358 57.381164 57.399136 57.386397 105.851718 6.888081362519D+02 PT1434.800S 2018-03-23T19:52:13.000+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 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 -0.423390 0.234902 0.177552 0.176245 0.469546 0.468211 -0.637198 -0.814782 -0.365002 -0.369040 -0.351752 -0.457629 -0.456443 -0.276375 -0.278200 -0.244727 -0.243868 0.243009 0.217210 0.249907 0.223824 0.244295 0.213101 0.240844 0.248117 0.247757 0.230679 0.232724 0.232615 0.232646 0.335219 0.00000 -9.91961 -9.91914 -9.91133 -9.91021 -9.91009 -9.90958 -9.90939 -9.90909 -9.90854 -9.90736 -9.90661 -9.90472 -0.92603 -0.80540 -0.77446 -0.73829 -0.72517 -0.68383 -0.67603 -0.67232 -0.63316 -0.58777 -0.57338 -0.56072 -0.53592 -0.52142 -0.48721 -0.47764 -0.45343 -0.44945 -0.41850 -0.41623 -0.41379 -0.39917 -0.39511 -0.37768 -0.37453 -0.36546 -0.36194 -0.35043 -0.34512 -0.33617 -0.32691 -0.32122 -0.30814 -0.29494 -0.28994 -0.27579 -0.27286 -0.26261 -0.23293 -0.22314 -0.22073 -0.17692 -0.09411 -0.04657 -0.03485 -0.00470 0.01617 0.03417 0.08836 0.09348 0.09564 0.10500 0.11011 0.11283 0.11563 0.12774 0.13151 0.13277 0.13776 0.14681 0.15410 0.16484 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76040 -9.94568 -9.92172 -9.92131 -9.92040 -9.91961 -9.91914 -9.91133 -9.91021 -9.91009 -9.90958 -9.90939 -9.90909 -9.90854 -9.90736 -9.90661 -9.90472 -0.92603 -0.80540 -0.77446 -0.73829 -0.72517 -0.68383 -0.67603 -0.67232 -0.63316 -0.58777 -0.57338 -0.56072 -0.53592 -0.52142 -0.48721 -0.47764 -0.45343 -0.44945 -0.41850 -0.41623 -0.41379 -0.39917 -0.39511 -0.37768 -0.37453 -0.36546 -0.36194 -0.35043 -0.34512 -0.33617 -0.32691 -0.32122 -0.30814 -0.29494 -0.28994 -0.27579 -0.27286 -0.26261 -0.23293 -0.22314 -0.22073 -0.17692 -0.09411 -0.04657 -0.03485 -0.00470 0.01617 0.03417 0.08836 0.09348 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85948 0.94857 0.90559 1.14814 1.01373 1.26951 0.37093 0.30772 0.47722 1.17436 0.81378 0.74742 0.45053 0.91494 0.88965 0.77428 -0.05305 -0.12290 0.20364 1.17434 0.81374 0.74874 0.50847 0.92035 0.90321 0.78098 -0.05769 -0.19984 0.20607 1.17435 0.81374 0.74897 0.50770 0.92083 0.90304 0.78051 -0.05586 -0.19647 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2.9609 -83.0627 0.8238 -37.8212 -7.5099 1.1991 0.9392 0.7855 -17.7829 0.6017 -2820.5325 -2424.9033 -203.7446 -13.2603 -1.6070 -203.0443 -142.5052 -3.2299 14.8475 -831.0309 -640.7644 -445.4936 -23.8418 0.8969 -4.7807 0 -692.4036402 6.106E-9 2.419E-5 7.8057259,-0.3794735,-7.4262524,-5.5477318,0.1606869,-5.5392951 C01 [X(C16H14O1)] -0.5169452 -0.4314843 -0.1961341 @ -0.000061284 0.000059295 0.000018535 0.000035418 -0.000041514 0.000005694 -0.000004411 -0.000004132 0.000002261 -0.000029628 0.000028469 -0.000007640 0.000021233 0.000020184 -0.000006622 -0.000039166 0.000001013 -0.000001151 -0.000025130 0.000048541 0.000094132 0.000010212 -0.000007803 -0.000000246 -0.000046917 -0.000006198 0.000002964 0.000050415 -0.000012056 0.000003414 0.000038443 -0.000094842 -0.000040043 -0.000026591 -0.000003198 0.000001272 0.000034539 0.000004985 -0.000001127 0.000008814 0.000029147 -0.000004180 -0.000009286 0.000038553 -0.000007709 0.000021370 -0.000016202 0.000001703 -0.000022386 -0.000023301 0.000001045 0.000009844 0.000012307 -0.000007754 -0.000005107 -0.000010566 -0.000025990 0.000002246 -0.000002255 0.000002658 0.000014086 0.000000134 -0.000000676 -0.000019320 0.000006243 -0.000002244 0.000003656 0.000018322 -0.000001670 0.000009086 -0.000021701 -0.000005203 0.000002473 -0.000004539 0.000000192 -0.000000679 -0.000004468 -0.000002096 -0.000002818 -0.000003992 0.000000104 0.000001053 -0.000000321 -0.000001168 -0.000004286 -0.000006985 0.000003026 0.000005519 -0.000003750 0.000001695 0.000028601 0.000000628 -0.000023176 208.17059999999992 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000281265 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28557.inp" -scrdir="/scratch/" chk=000281265-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 000281265 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 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 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 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 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| 0.000099 0.000031 0.033549 0.009671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.4053776937 198 464 198 59 59 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 31 31 31 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854126 0.000000 4.731536 1.432794 0.000000 4.646687 1.433108 2.478608 0.000000 6.085455 2.505070 1.462032 2.871427 0.000000 6.019679 2.505298 2.871780 1.461754 2.464680 0.000000 2.507551 1.522443 2.564305 2.558447 3.905073 3.901172 0.000000 6.600338 2.872855 2.484890 2.484677 1.413114 1.413381 4.395245 0.000000 4.731992 2.528135 1.445133 3.823092 2.481969 4.314810 2.989168 3.778595 0.000000 4.554225 2.527144 3.822265 1.445184 4.314615 2.482999 2.976422 3.779402 5.052995 0.000000 1.470053 2.552474 3.408615 3.386805 4.688756 4.672572 1.551989 5.178084 3.633907 3.589193 0.000000 7.128029 3.816316 2.509089 4.312897 1.441579 3.783694 5.073313 2.482756 2.835011 5.756063 5.773457 0.000000 7.014604 3.816419 4.313147 2.508739 3.783699 1.441477 5.067026 2.483118 5.756162 2.836750 5.747039 4.965493 0.000000 5.994577 3.798488 2.477477 4.955429 2.847511 5.140405 4.380959 4.260578 1.391859 6.283547 4.931170 2.444160 6.547705 0.000000 5.788899 3.797046 4.954082 2.476114 5.139364 2.846978 4.368230 4.260314 6.282932 1.391895 4.882755 6.546808 2.444561 7.429609 0.000000 7.099410 4.315697 2.883175 5.161612 2.466081 4.930464 5.269188 3.754188 2.457911 6.588891 5.880476 1.389378 6.217186 1.436971 7.550168 0.000000 6.927725 4.314636 5.160803 2.881787 4.929811 2.465401 5.258815 3.754155 6.588352 2.458552 5.840483 6.216709 1.389460 7.550427 1.436936 7.395027 0.000000 2.675521 2.179744 3.431106 2.719861 4.647679 4.153436 1.103135 4.904587 3.986835 2.638227 2.161212 5.904724 5.108640 5.369322 3.961698 6.205296 5.043106 0.000000 2.774286 2.175296 2.718004 3.426525 4.151842 4.644050 1.106007 4.901995 2.641239 3.979390 2.178403 5.108600 5.900516 3.965382 5.362170 5.045781 6.199076 1.760750 0.000000 7.674721 3.970188 3.479277 3.479144 2.172310 2.172653 5.492584 1.097340 4.652549 4.653853 6.239864 2.703961 2.704690 4.891911 4.892292 4.088864 4.089571 5.981663 5.979298 0.000000 3.987064 2.775689 2.201911 4.198319 3.480963 4.982202 2.630652 4.676655 1.094291 5.218602 3.146141 3.928935 6.405565 2.144440 6.548273 3.441777 7.067578 3.620325 2.003302 5.624812 0.000000 3.769671 2.775395 4.197796 2.202868 4.982231 3.482107 2.616661 4.677544 5.219255 1.094121 3.092811 6.405620 3.930485 6.549268 2.144574 7.068417 3.442211 2.000472 3.613278 5.626054 5.153365 0.000000 2.139650 2.818792 3.213612 3.827471 4.444379 4.903595 2.198460 5.134092 3.160527 4.333607 1.110403 5.325966 6.084146 4.297436 5.602860 5.276194 6.380231 3.088501 2.535794 6.145531 2.700461 4.031357 0.000000 2.045301 2.802370 3.825195 3.173336 4.892851 4.404364 2.194084 5.107449 4.353359 3.103427 1.102123 6.081981 5.276670 5.625425 4.235461 6.392284 5.217662 2.526698 3.096274 6.117695 4.062585 2.644348 1.792551 0.000000 8.126670 4.688027 3.493462 4.936160 2.186559 4.108102 6.040645 2.697931 3.931600 6.345420 6.735283 1.096635 5.056861 3.445985 6.952345 2.163313 6.400985 6.814401 6.145546 2.453621 5.025565 7.110376 6.303929 6.941991 0.000000 8.028761 4.688431 4.936924 3.493294 4.108680 2.186758 6.035680 2.698799 6.345674 3.933342 6.713197 5.057438 1.096637 6.953515 3.446462 6.401794 2.163691 6.145914 6.810905 2.455001 7.110508 5.027117 6.949455 6.257271 4.908305 0.000000 6.320553 4.684360 3.467958 5.933745 3.943223 6.213016 5.011755 5.356267 2.158821 7.205271 5.442451 3.430114 7.629391 1.095761 8.407005 2.193596 8.600431 6.003416 4.421804 5.968431 2.464698 7.366936 4.728520 6.246178 4.344630 8.048968 0.000000 6.073503 4.682420 5.931920 3.466381 6.211708 3.942570 4.997144 5.355884 7.204262 2.157913 5.386304 7.628245 3.430491 8.406584 1.095643 8.599855 2.193754 4.416396 5.995406 5.968817 7.365455 2.463658 6.214035 4.664029 8.047650 4.345170 9.350913 0.000000 8.079918 5.410966 3.978356 6.232078 3.462385 5.905247 6.333876 4.643390 3.442304 7.666114 6.898740 2.163124 7.126190 2.196445 8.590771 1.095321 8.358092 7.277926 6.049376 4.792566 4.332558 8.162400 6.226934 7.426225 2.503530 7.200214 2.517734 9.651528 0.000000 7.890529 5.409943 6.231421 3.977006 5.904827 3.461780 6.323014 4.643564 7.665652 3.442748 6.855933 7.125997 2.163002 8.591169 2.196368 8.358278 1.095364 6.046026 7.271624 4.793584 8.161621 4.332719 7.411620 6.166610 7.199729 2.503744 9.652214 2.517978 9.284549 0.000000 0.990536 4.147642 4.830503 5.149674 6.257698 6.505539 2.727237 6.943857 4.557229 5.218467 2.024165 7.176960 7.607912 5.744033 6.519478 6.973421 7.622158 2.990843 2.580956 8.026819 3.650701 4.463165 2.407677 2.879406 8.225661 8.600196 5.921270 6.857059 7.902299 8.621662 0.000000 C16H14O 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,7,11,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31OC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s3;s4;s1s7;s5;s6;s9;s10;s12s14;s13s15;s7;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651774 0.4287399 0.2504741 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= 8515 NPrTT= 43764 LenC2= 7844 LenP2D= 26359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.09D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.171488911653 -692.256243421424 -0.084754509771 -692.381722112122 -0.125478690699 -692.388609883563 -0.006887771441 -692.399528397612 -0.010918514049 -692.403589439266 -0.004061041654 -692.403698012945 -0.000108573679 -692.403721184329 -0.000023171384 -692.403722622980 -0.000001438651 -692.403632571493 0.000090051487 -692.403633002842 -0.000000431349 -692.403632948921 0.000000053921 -692.403633185093 -0.000000236172 -692.403633188746 -0.000000003653 -692.403633189331 -0.000000000585 -692.403633189399 -0.000000000068 -692.403633189402 -0.000000000004 -692.403633189432 -0.000000000030 -692.403633189 18 6.888081406845e+02 -3.790326819498e+03 1.318709667931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023932. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 1.01D+03 2.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.94D+02 2.56D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 8.86D-01 1.04D-01. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 3.64D-04 2.08D-03. 66 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 6.75D-08 3.17D-05. 10 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 8.22D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 2.52D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.440 -3.002 198.168 0.442 -15.312 80.827 651.271 -4.811 436.549 0.790 -52.534 130.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2100.400S 2018-03-23T20:01:08.000+01:00 -18.76040 -9.94567 -9.92172 -9.92131 -9.92040 -9.91961 -9.91914 -9.91133 -9.91021 -9.91009 -9.90958 -9.90940 -9.90909 -9.90854 -9.90736 -9.90661 -9.90472 -0.92603 -0.80540 -0.77446 -0.73829 -0.72517 -0.68383 -0.67603 -0.67232 -0.63316 -0.58777 -0.57338 -0.56072 -0.53592 -0.52142 -0.48721 -0.47764 -0.45343 -0.44945 -0.41850 -0.41623 -0.41379 -0.39917 -0.39511 -0.37768 -0.37453 -0.36546 -0.36193 -0.35043 -0.34512 -0.33617 -0.32691 -0.32122 -0.30813 -0.29494 -0.28994 -0.27579 -0.27286 -0.26261 -0.23293 -0.22314 -0.22073 -0.17692 -0.09411 -0.04657 -0.03485 -0.00469 0.01617 0.03417 0.08836 0.09348 0.09563 0.10500 0.11011 0.11283 0.11563 0.12774 0.13151 0.13277 0.13776 0.14680 0.15409 0.16484 0.16878 0.17212 0.18375 0.20180 0.20875 0.22429 0.22466 0.22750 0.23181 0.24348 0.24708 0.25003 0.26374 0.26642 0.27898 0.28472 0.28547 0.29624 0.30354 0.30995 0.32338 0.33029 0.34487 0.34559 0.35293 0.35921 0.36526 0.36728 0.37185 0.37294 0.37443 0.38362 0.39046 0.39357 0.39603 0.40166 0.40674 0.40898 0.41825 0.42340 0.43501 0.43870 0.44918 0.47761 0.48253 0.48320 0.50004 0.50937 0.52359 0.54089 0.54594 0.54915 0.55614 0.57639 0.58315 0.60528 0.61625 0.62343 0.63860 0.64602 0.66137 0.67079 0.68806 0.69775 0.75124 0.77817 0.79934 0.82937 0.84098 0.84932 0.86292 0.89039 0.91525 0.93188 0.94579 0.95993 0.97606 0.98986 1.00026 1.00485 1.00719 1.01719 1.04661 1.06156 1.08962 1.11262 1.13465 1.14699 1.16297 1.18009 1.18285 1.22416 1.23064 1.27890 1.27973 1.32149 1.32643 1.39497 1.43215 1.45961 1.47957 1.64100 22.26396 22.44582 22.50307 22.54299 22.56486 22.56871 22.62077 22.62939 22.66113 22.67085 22.69577 22.72302 22.76124 22.77599 22.79136 22.82104 41.48000 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 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 -0.433260 0.207365 0.201486 0.197572 0.464052 0.463748 -0.619593 -0.798319 -0.379024 -0.383102 -0.341479 -0.457034 -0.455912 -0.265462 -0.266430 -0.246506 -0.245548 0.243385 0.216410 0.244793 0.224680 0.241344 0.209591 0.239820 0.244847 0.244419 0.226173 0.228288 0.230003 0.229954 0.333739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.099522 0.207365 0.201486 0.197572 0.464052 0.463748 -0.159798 -0.553526 -0.154344 -0.141758 0.107933 -0.212187 -0.211493 -0.039289 -0.038142 -0.016502 -0.015595 0.00000 -5.32284638e-01 -4.11737567e-01 -1.97517887e-01 2.95440265e+02 -3.00181510e+00 1.98168007e+02 4.42316056e-01 -1.53116706e+01 8.08271863e+01 -7.5462 0.0002 0.0005 0.0006 9.2053 13.6730 49.3245 66.8538 93.7526 1 2 3 4 5 6 7 8 9 10 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