Gaussian 09 GINC-KIMIK2023 CBGUSER 000290472 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2556999999998 0 1 AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31234.inp" -scrdir="/scratch/" chk=000290472.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 000290472 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 32 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 1 2 3 3 3 4 4 5 6 6 6 6 8 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 20 21 11 5 7 11 7 10 17 7 8 22 23 12 24 25 10 11 13 14 26 27 28 15 29 16 30 16 31 32 18 33 19 20 21 34 35 36 1.7296 1.7393 1.2158 1.3815 1.4464 1.4567 1.3144 1.4072 1.3038 1.506 1.5376 1.1145 1.1121 1.5253 1.1096 1.1089 1.4134 1.4656 1.4134 1.4163 1.0961 1.0966 1.0968 1.3849 1.0939 1.3847 1.0908 1.4128 1.0888 1.0916 1.4695 1.107 1.4529 1.3706 1.359 1.0845 1.0774 1.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 7 7 3 7 7 7 8 8 22 3 3 4 6 6 6 12 12 24 10 10 11 4 4 9 2 2 3 8 8 8 26 26 27 9 9 15 10 10 16 13 13 16 14 14 15 5 5 18 17 17 19 18 18 21 1 1 18 1 1 19 1 3 3 3 4 5 6 6 6 6 6 6 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 20 20 20 21 21 21 21 7 11 11 10 17 8 22 23 22 23 23 4 6 6 12 24 25 24 25 25 11 13 13 9 14 14 3 9 9 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 33 33 19 20 20 21 34 34 18 35 35 19 36 36 93.4218 114.0281 125.27 120.7004 121.3367 123.3965 111.0738 109.047 110.641 109.7892 110.2062 105.9469 121.5092 119.8885 118.6023 111.1356 109.7339 109.7 109.9159 109.9372 106.3012 120.515 119.6377 119.8473 120.8674 119.0601 120.0724 119.0405 125.8896 115.0698 111.8074 111.7936 110.9527 107.4858 107.3257 107.2327 119.8808 118.761 121.3582 119.2345 119.0033 121.7622 120.2541 120.3558 119.3901 120.9205 119.9698 119.1097 117.3962 127.3894 115.2143 124.1455 122.859 112.9951 113.2634 121.0685 125.6681 110.1451 121.6728 128.1821 110.1746 121.3114 128.514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 7 11 5 5 11 11 5 5 7 7 10 10 7 7 3 3 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 11 11 13 13 10 10 13 13 10 10 11 11 4 4 9 9 9 9 29 29 10 10 30 30 13 13 31 31 5 5 33 33 17 17 20 20 17 17 19 19 18 18 34 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 21 21 5 5 7 7 7 7 11 11 11 11 7 7 10 10 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 35 19 36 17 17 4 6 4 6 2 9 2 9 3 6 9 14 18 33 3 4 3 4 3 4 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 4 14 4 14 2 3 2 3 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 19 20 19 20 21 34 21 34 1 35 1 35 1 36 1 36 -0.0816 -179.9953 0.065 -179.938 -179.046 1.4106 -179.0784 0.933 0.4881 -179.5006 -0.7026 179.2433 179.7824 -0.2718 -0.3637 179.6251 0.0411 -179.9096 179.8121 -0.2992 80.735 -99.254 -158.1418 21.8692 -41.9965 138.0145 176.574 -61.6453 54.7894 55.8878 177.6685 -65.8968 -60.4439 61.3369 177.7716 59.6986 -60.8671 179.4793 -61.976 177.4583 57.8047 -178.6552 60.7791 -58.8745 0.1608 -179.889 -179.9097 0.0405 179.906 -0.0355 -0.0233 -179.9649 -0.0224 179.9909 179.9076 -0.0791 179.9215 -0.0676 -0.0296 179.9813 -0.0065 -179.9946 179.9799 -0.0083 0.0006 -179.9976 179.9894 -0.0088 0.0176 -179.9842 -179.9941 0.0041 -6.9062 173.3395 173.1916 -6.5627 -179.8056 0.166 -0.0298 179.9417 179.8562 -0.2372 0.0771 179.9837 -0.0321 179.9712 179.9979 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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= 12880 NPrTT= 65465 LenC2= 10992 LenP2D= 34807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00428 0.00776 0.00932 0.01114 0.01210 0.01463 0.01551 0.01617 0.01687 0.01702 0.01841 0.01884 0.01889 0.02004 0.02020 0.02051 0.02098 0.02106 0.02136 0.02148 0.02176 0.02192 0.02251 0.02289 0.03664 0.04163 0.04318 0.04614 0.04853 0.05352 0.05537 0.05549 0.08108 0.09418 0.12055 0.12846 0.13720 0.15340 0.15787 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16024 0.16048 0.18930 0.21560 0.21961 0.22104 0.22368 0.22615 0.22932 0.23379 0.24486 0.24923 0.24980 0.25008 0.25285 0.25381 0.27226 0.28486 0.29015 0.29596 0.30025 0.31831 0.31993 0.32361 0.32437 0.32720 0.32910 0.32988 0.33843 0.34073 0.34095 0.34377 0.34632 0.34708 0.34793 0.34988 0.35477 0.36052 0.36325 0.36459 0.37247 0.38748 0.40668 0.40836 0.41285 0.42859 0.43468 0.44360 0.46775 0.47740 0.48193 0.51792 0.61196 0.65342 0.87468 1.01489 RFO step: Lambda=-2.19761362D-07. 1 2 3 0.00128132 0.00000133 0.00000000 0.00000057 0.00000037 0.00000037 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 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 3.37198 3.40988 2.39889 2.67064 2.70865 2.73425 2.49802 2.65295 2.49772 2.85597 2.93965 2.08535 2.08474 2.91576 2.08937 2.09193 2.70043 2.77959 2.68471 2.68746 2.09196 2.09015 2.08849 2.65290 2.06861 2.65395 2.06733 2.69272 2.06930 2.07030 2.76528 2.06948 2.74885 2.63766 2.60450 2.06273 2.05850 2.05661 1.57089 1.97267 2.19108 2.11943 2.08595 2.13454 1.97549 1.84961 1.92732 1.90511 1.90082 1.90395 2.14162 2.07025 2.07122 1.94546 1.90344 1.90198 1.91908 1.91718 1.87524 2.09440 2.10003 2.08875 2.12532 2.07568 2.08217 2.12237 2.16125 1.99956 1.93911 1.94115 1.93892 1.87876 1.88130 1.88193 2.09069 2.06577 2.12672 2.09379 2.06059 2.12880 2.09521 2.09604 2.09194 2.10448 2.09051 2.08820 2.05173 2.16150 2.06995 2.19231 2.12806 1.96280 1.98113 2.13431 2.16774 1.95945 2.08506 2.23868 1.95050 2.07393 2.25875 -0.00044 3.14077 0.00013 -3.14097 3.11738 -0.02729 3.13186 0.00592 -0.00679 -3.13273 0.01364 -3.12617 -3.13128 0.01209 -0.00457 3.12136 0.00971 -3.13541 3.13888 -0.00006 1.37155 -1.75502 -2.82425 0.33236 -0.76461 2.39200 3.09073 -1.07029 0.97193 1.03547 -3.12555 -1.08332 -1.04160 1.08056 3.12279 1.04921 -1.04332 -3.13972 -1.06385 3.12681 1.03040 -3.12405 1.06661 -1.02979 -0.00356 3.14157 3.13699 -0.00106 3.13640 -0.00702 -0.00416 3.13561 0.00136 -3.14025 -3.14127 0.00031 -3.13816 0.00328 -0.00001 3.14144 -0.00059 3.14156 3.14102 -0.00001 0.00078 -3.14138 -3.14066 0.00037 -0.00048 -3.14151 3.14055 -0.00048 -0.01234 3.13218 3.12675 -0.01192 -3.13945 0.00157 -0.00055 3.14047 3.13966 -0.00151 0.00064 -3.14053 0.00020 3.14123 -3.14080 0.00023 -0.00002 -0.00002 0.00002 0.00012 -0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00005 0.00006 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00008 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00009 0.00007 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00011 0.00000 -0.00001 0.00003 -0.00005 -0.00005 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00015 0.00013 0.00003 0.00011 -0.00007 -0.00005 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00004 -0.00003 -0.00005 -0.00073 -0.00028 0.00051 -0.00020 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0.00001 0.00001 -0.00007 0.00005 -0.00004 0.00011 -0.00008 -0.00007 -0.00006 0.00014 0.00014 0.00009 -0.00022 0.00013 -0.00001 -0.00012 -0.00042 0.00000 0.00029 0.00012 -0.00048 -0.00047 0.00073 0.00003 0.00072 0.00002 -0.00042 -0.00048 -0.00041 -0.00047 -0.00049 0.00021 0.00005 0.00021 -0.00217 0.00058 -0.00048 -0.00115 -0.00055 -0.00122 -0.00051 -0.00118 0.00028 0.00029 0.00037 0.00043 0.00045 0.00052 0.00030 0.00032 0.00039 0.00021 0.00020 0.00020 0.00019 0.00018 0.00018 0.00011 0.00010 0.00010 0.00015 0.00000 0.00014 -0.00002 0.00000 0.00006 0.00002 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00011 -0.00008 0.00004 0.00007 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00131 0.00129 -0.00129 -0.00131 -0.00024 -0.00007 -0.00022 -0.00004 0.00046 0.00000 0.00044 -0.00003 -0.00010 0.00009 -0.00028 -0.00009 3.37186 3.40984 2.39896 2.67110 2.70859 2.73401 2.49799 2.65304 2.49770 2.85600 2.93965 2.08542 2.08472 2.91570 2.08938 2.09192 2.70034 2.77982 2.68464 2.68742 2.09201 2.09018 2.08848 2.65293 2.06859 2.65396 2.06734 2.69269 2.06930 2.07029 2.76529 2.06951 2.74877 2.63775 2.60455 2.06272 2.05851 2.05661 1.57077 1.97236 2.19121 2.11960 2.08592 2.13420 1.97554 1.84947 1.92732 1.90511 1.90081 1.90406 2.14158 2.07008 2.07143 1.94544 1.90346 1.90193 1.91910 1.91714 1.87531 2.09442 2.10004 2.08873 2.12532 2.07566 2.08220 2.12255 2.16118 1.99945 1.93913 1.94120 1.93880 1.87873 1.88135 1.88196 2.09068 2.06575 2.12676 2.09380 2.06058 2.12881 2.09522 2.09606 2.09191 2.10444 2.09054 2.08821 2.05174 2.16143 2.07001 2.19228 2.12818 1.96273 1.98106 2.13425 2.16787 1.95959 2.08514 2.23845 1.95063 2.07392 2.25864 -0.00086 3.14077 0.00042 -3.14085 3.11691 -0.02776 3.13259 0.00595 -0.00607 -3.13271 0.01322 -3.12665 -3.13169 0.01162 -0.00505 3.12157 0.00976 -3.13521 3.13671 0.00052 1.37107 -1.75618 -2.82480 0.33114 -0.76512 2.39082 3.09100 -1.07000 0.97230 1.03590 -3.12511 -1.08280 -1.04130 1.08088 3.12318 1.04942 -1.04312 -3.13953 -1.06366 3.12699 1.03058 -3.12394 1.06672 -1.02969 -0.00341 3.14157 3.13712 -0.00108 3.13640 -0.00696 -0.00414 3.13569 0.00135 -3.14024 -3.14130 0.00029 -3.13827 0.00320 0.00003 3.14151 -0.00057 3.14158 3.14102 -0.00001 0.00075 -3.14139 -3.14072 0.00032 -0.00048 -3.14153 3.14056 -0.00049 -0.01103 3.13347 3.12546 -0.01323 -3.13969 0.00150 -0.00076 3.14043 3.14012 -0.00152 0.00108 -3.14056 0.00010 3.14133 -3.14109 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000023 0.007427 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.638553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 6 6 6 6 8 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 20 21 11 5 7 11 7 10 17 7 8 22 23 12 24 25 10 11 13 14 26 27 28 15 29 16 30 16 31 32 18 33 19 20 21 34 35 36 1.7844 1.8044 1.2694 1.4132 1.4334 1.4469 1.3219 1.4039 1.3217 1.5113 1.5556 1.1035 1.1032 1.543 1.1056 1.107 1.429 1.4709 1.4207 1.4221 1.107 1.1061 1.1052 1.4039 1.0947 1.4044 1.094 1.4249 1.095 1.0956 1.4633 1.0951 1.4546 1.3958 1.3782 1.0915 1.0893 1.0883 -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 = 0.0001|-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 = -0.0001|-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 20 5 5 7 7 3 7 7 7 8 8 22 3 3 4 6 6 6 12 12 24 10 10 11 4 4 9 2 2 3 8 8 8 26 26 27 9 9 15 10 10 16 13 13 16 14 14 15 5 5 18 17 17 19 18 18 21 1 1 18 1 1 19 1 3 3 3 4 5 6 6 6 6 6 6 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 20 20 20 21 21 21 21 7 11 11 10 17 8 22 23 22 23 23 4 6 6 12 24 25 24 25 25 11 13 13 9 14 14 3 9 9 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 33 33 19 20 20 21 34 34 18 35 35 19 36 36 90.0053 113.0255 125.5398 121.4345 119.5163 122.3002 113.1871 105.975 110.4275 109.1548 108.9088 109.088 122.7056 118.6166 118.6719 111.4665 109.0591 108.9754 109.9554 109.8462 107.4433 120.0006 120.3229 119.6765 121.7721 118.9278 119.2998 121.6031 123.8305 114.5664 111.103 111.2196 111.0921 107.6448 107.7907 107.8264 119.7877 118.36 121.8523 119.9655 118.0634 121.9711 120.0464 120.0943 119.8593 120.5777 119.7774 119.6449 117.5556 123.8446 118.5996 125.6104 121.929 112.4604 113.5106 122.2872 124.2021 112.2682 119.465 128.2668 111.7554 118.8276 129.417 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 20 20 7 11 5 5 11 11 5 5 7 7 10 10 7 7 3 3 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 11 11 13 13 10 10 13 13 10 10 11 11 4 4 9 9 9 9 29 29 10 10 30 30 13 13 31 31 5 5 33 33 17 17 20 20 17 17 19 19 18 18 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 20 20 21 21 5 5 7 7 7 7 11 11 11 11 7 7 10 10 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 18 35 19 36 17 17 4 6 4 6 2 9 2 9 3 6 9 14 18 33 3 4 3 4 3 4 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 4 14 4 14 2 3 2 3 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 19 20 19 20 21 34 21 34 1 35 1 35 1 36 1 -0.0253 179.9529 0.0074 -179.9642 178.613 -1.5638 179.4421 0.3394 -0.3892 -179.492 0.7817 -179.1164 -179.4089 0.6929 -0.2616 178.8408 0.5562 -179.646 179.8448 -0.0033 78.5841 -100.5554 -161.8176 19.0428 -43.8091 137.0514 177.0856 -61.3233 55.6878 59.328 -179.081 -62.0699 -59.6792 61.9118 178.9229 60.1151 -59.7777 -179.8929 -60.9542 179.1529 59.0377 -178.9948 61.1123 -59.0028 -0.204 179.9989 179.7363 -0.0609 179.7022 -0.4022 -0.2384 179.6572 0.0781 -179.9229 -179.9815 0.0175 -179.8033 0.1881 -0.0004 179.9911 -0.0339 179.9982 179.9671 -0.0008 0.0445 -179.9878 -179.9466 0.0211 -0.0275 -179.9953 179.9404 -0.0273 -0.7069 179.4607 179.1493 -0.683 -179.8774 0.0897 -0.0314 179.9357 179.889 -0.0868 0.0365 -179.9393 0.0117 179.9794 -179.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2556999999998 AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428100 0.000000 6.228259 2.306415 0.000000 8.475238 4.093541 2.409758 0.000000 4.894909 2.845361 1.381505 3.597656 0.000000 7.003046 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.522941 0.000000 6.363269 2.372768 0.000000 8.624322 4.173523 2.418566 0.000000 5.013440 2.934446 1.413240 3.621371 0.000000 7.116474 4.905274 2.532509 2.438965 2.710103 0.000000 7.337547 3.672420 1.433353 1.321897 2.374109 1.511314 0.000000 6.989812 5.505569 3.288395 3.406512 3.172474 1.555598 2.560332 0.000000 8.460346 2.419521 2.454929 2.474991 3.805545 4.319527 2.808337 5.123439 0.000000 9.141166 3.690259 2.788070 1.403880 4.188751 3.740360 2.355181 4.615925 1.429005 0.000000 6.998359 1.269436 1.446903 2.904780 2.543218 3.877933 2.512216 4.597563 1.470894 2.511480 0.000000 7.294372 6.924607 4.682466 4.708140 4.318861 2.560732 3.917814 1.542953 6.610701 6.015945 6.059224 0.000000 9.355261 2.886635 3.769490 3.765839 5.027934 5.739102 4.227927 6.499447 1.420690 2.471916 2.500221 8.003749 0.000000 10.561404 4.877117 4.210091 2.434099 5.608211 4.871042 3.641489 5.700880 2.460414 1.422145 3.808208 7.017592 2.842274 0.000000 10.729076 4.288764 4.897696 4.243299 6.241393 6.513871 5.040840 7.291174 2.443519 2.839612 3.785942 8.762176 1.403852 2.457396 0.000000 11.273211 5.109669 5.070611 3.719538 6.480902 6.145484 4.801886 6.944491 2.823095 2.447457 4.293987 8.324104 2.450389 1.404408 1.424925 0.000000 4.058292 2.757279 2.395938 4.788943 1.321738 4.018634 3.621919 4.333478 4.410182 5.117534 2.961334 5.377239 5.398861 6.529895 6.735118 7.216427 0.000000 2.649495 4.151872 3.713921 6.004112 2.382815 4.743017 4.742062 4.827136 5.863728 6.492672 4.422653 5.525260 6.858629 7.913570 8.198258 8.658322 1.463325 0.000000 2.645574 5.346357 4.331471 6.320735 2.921817 4.544428 5.000051 4.436420 6.708128 7.077727 5.359209 4.736990 7.856598 8.486322 9.126462 9.401456 2.595400 1.454628 0.000000 1.784374 4.765459 4.892553 7.262965 3.669514 6.133140 6.042982 6.181466 6.806656 7.609345 5.335893 6.838303 7.623644 9.015198 9.010134 9.629652 2.499995 1.395790 2.369715 0.000000 1.804429 6.506793 5.691515 7.695604 4.278458 5.842609 6.374200 5.626177 8.034960 8.450219 6.651059 5.693311 9.134397 9.861258 10.433865 10.757119 3.765528 2.369605 1.378242 2.537824 0.000000 8.122003 5.725904 3.391582 2.478574 3.758992 1.103520 2.102338 2.182699 4.751025 3.874657 4.599571 2.789875 6.132905 4.758651 6.708703 6.120344 5.069060 5.795484 5.523941 7.184457 6.778071 0.000000 6.397256 4.991099 2.728674 3.251635 2.456991 1.103195 2.159847 2.179264 4.818789 4.445447 4.134340 2.788774 6.221434 5.650099 7.112927 6.866085 3.643848 4.154228 3.826775 5.530443 5.079942 1.797505 0.000000 6.096836 5.004365 3.038515 3.859748 2.612266 2.183027 2.817331 1.105646 5.076258 4.871273 4.299415 2.183486 6.399736 6.082419 7.344595 7.204493 3.574354 3.973977 3.666572 5.271982 4.848072 3.090278 2.515159 0.000000 7.874507 5.730815 3.640036 3.240017 3.853094 2.182939 2.772981 1.107001 5.011300 4.359937 4.743908 2.183096 6.313168 5.270777 6.955886 6.502616 5.008648 5.655586 5.402184 6.974839 6.593719 2.519506 3.088141 1.783729 0.000000 6.613608 7.025587 4.831589 5.210493 4.204057 2.824303 4.248600 2.199129 6.985927 6.513858 6.266479 1.107020 8.395136 7.612452 9.253428 8.904040 5.140000 5.059559 4.077398 6.331235 4.922778 3.157925 2.599182 2.545910 3.109887 0.000000 8.283347 7.560822 5.230922 4.768131 5.069952 2.822981 4.218491 2.199877 6.938399 6.139702 6.579516 1.106060 8.328929 6.979452 8.947220 8.345008 6.224617 6.466428 5.690897 7.808323 6.650997 2.599189 3.156118 3.109880 2.547208 1.786379 0.000000 7.491629 7.517017 5.402977 5.506488 4.973897 3.527669 4.746717 2.197601 7.294120 6.745901 6.720769 1.105180 8.646465 7.719157 9.406291 8.989339 5.910524 5.938632 5.092703 7.165898 5.903208 3.804610 3.803372 2.532562 2.531348 1.787330 1.786960 0.000000 9.055800 2.554592 4.114245 4.638088 5.185541 6.362254 4.871280 7.067509 2.166583 3.451492 2.687395 8.581254 1.094659 3.936592 2.188847 3.455824 5.283969 6.702019 7.846533 7.283894 9.046908 6.883837 6.727864 6.813323 6.964900 8.895299 9.011883 9.189748 0.000000 11.161302 5.821347 4.813474 2.629100 6.151543 4.920029 3.947412 5.721841 3.440956 2.164059 4.673076 6.889277 3.935983 1.093985 3.461126 2.190021 7.199178 8.516818 8.934677 9.699169 10.311965 4.574346 5.770067 6.280549 5.212225 7.549741 6.685272 7.591884 5.030063 0.000000 11.479499 4.962719 5.882512 5.338197 7.183318 7.598046 6.115857 8.353740 3.438438 3.934595 4.668541 9.836795 2.170605 3.444861 1.095029 2.187051 7.561342 9.017573 10.026531 9.728029 11.303751 7.802653 8.175095 8.364104 8.002243 10.326475 10.034894 10.459007 2.530673 4.364710 0.000000 12.366552 6.184262 6.137056 4.599845 7.549786 7.038158 5.768694 7.817496 3.918631 3.440143 5.389516 9.143420 3.438730 2.168143 2.185166 1.095555 8.309076 9.748030 10.466849 10.725206 11.827865 6.899314 7.796163 8.148277 7.301089 9.771981 9.076068 9.793133 4.360578 2.527855 2.511998 0.000000 4.485457 2.038026 2.701904 5.092177 2.135086 4.801933 4.101600 5.185222 4.146031 5.120731 2.688261 6.350707 4.889781 6.476233 6.279618 6.959105 1.095122 2.207900 3.554085 2.734880 4.575145 5.812731 4.535008 4.435181 5.725044 6.188859 7.171101 6.869413 4.580719 7.274633 6.996739 8.052197 0.000000 3.705201 5.498154 4.022654 5.703778 2.711181 3.683575 4.393185 3.535535 6.473906 6.627021 5.253904 3.700046 7.734566 7.997896 8.917075 9.029265 2.902046 2.236898 1.091550 3.392014 2.186857 4.602146 2.955882 2.918490 4.567187 3.001021 4.622001 4.137728 7.876662 8.331849 9.882040 10.062052 3.978859 0.000000 2.506553 4.551685 5.203596 7.620875 4.171999 6.799616 6.489533 6.921590 6.803877 7.774393 5.353602 7.720685 7.435936 9.140869 8.839291 9.604456 2.870497 2.240119 3.425596 1.089312 3.600312 7.854161 6.267674 6.001138 7.630745 7.286492 8.679919 8.059187 6.949901 9.917491 9.457324 10.693690 2.666780 4.403949 0.000000 2.516773 7.530634 6.535812 8.378823 5.136868 6.334870 7.062440 6.014299 8.935497 9.242021 7.592593 5.800245 10.089210 10.634534 11.358327 11.601690 4.775630 3.427711 2.233560 3.594648 1.088309 7.184769 5.546878 5.326462 7.004121 4.934295 6.712935 5.919674 10.054969 11.007442 12.259295 12.656747 5.635134 2.683567 4.632516 0.000000 0.5222628 0.1420200 0.1132565 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= 234 235 235 235 235 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 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= 12880 NPrTT= 65465 LenC2= 10948 LenP2D= 34643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1254.50000144185 -1254.27184696439 0.228154477463 -1254.81598773755 -0.544140773160 -1254.88435276183 -0.068365024276 -1254.97649107077 -0.092138308943 -1254.99448723584 -0.017996165068 -1254.99611461154 -0.001627375701 -1254.99629149332 -0.000176881783 -1254.99634167129 -0.000050177963 -1254.99634405848 -0.000002387192 -1254.99643029964 -0.000086241160 -1254.99643005507 0.000000244562 -1254.99643054199 -0.000000486919 -1254.99643069323 -0.000000151231 -1254.99643071673 -0.000000023505 -1254.99643071919 -0.000000002462 -1254.99643071939 -0.000000000198 -1254.99643071942 -0.000000000027 -1254.99643071940 0.000000000014 -1254.99643072 19 1.250674955360e+03 -6.251356212424e+03 2.090276859770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75610006e-02 -2.27845624e-01 -8.37624858e-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 16 8 7 7 7 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 -0.046756600 0.027779013 0.000649987 -0.021121881 0.069643442 -0.006750488 0.018949487 -0.016638242 0.001185943 0.009116584 -0.005400694 0.000515228 -0.001158299 -0.010618832 -0.000316581 -0.004131841 0.000116924 0.011258745 0.002690142 0.009725317 0.005939598 -0.001209574 0.003035767 -0.007316119 0.000291780 0.003761858 -0.000240992 -0.010318944 -0.012616835 0.000203582 0.015656138 -0.059575494 0.005489076 -0.002719900 -0.004079373 -0.004038586 -0.011631461 0.009955861 -0.001023498 -0.006122038 -0.009962854 0.000922736 0.010642250 0.004258430 -0.000325479 0.014067699 0.003121469 -0.000072624 -0.017991752 0.022842626 -0.001728847 0.024186222 -0.021567589 -0.000355275 0.023363527 -0.003140011 0.000466908 0.005270138 0.007454484 -0.000794427 -0.001747734 -0.012052054 -0.000043521 0.001901553 0.007257416 -0.005289786 0.001867021 0.001313055 -0.005450821 0.000586861 -0.000770851 0.001784511 0.000099409 -0.000220990 0.001875250 -0.005067984 0.001844780 0.004393015 0.003847852 -0.004166322 0.002786247 -0.002129096 -0.001771604 -0.005236090 -0.000914924 0.000572223 -0.000039282 -0.001003607 -0.002196434 0.000160130 0.002487379 0.003496183 -0.000309099 0.002714743 -0.000922375 0.000114727 0.002089947 -0.009707695 0.001703529 0.001181926 -0.004435623 -0.000007096 0.000160860 0.007531187 0.000023146 -0.007145881 -0.003866164 -0.000133746 0.069643442 0.012759452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.01023163604 -1255.01026091098 -0.000029274941 -1255.01025981523 0.000001095747 -1255.01026124070 -0.000001425468 -1255.01026131394 -0.000000073239 -1255.01026133135 -0.000000017412 -1255.01026133333 -0.000000001974 -1255.01026133347 -0.000000000146 -1255.01026133346 0.000000000010 -1255.01026133348 -0.000000000014 -1255.01026133 10 1.249815819065e+03 -6.222733337762e+03 2.076467657163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V -88.132744 -18.754705 -14.098673 -14.047731 -14.003922 -10.021481 -9.993113 -9.955523 -9.953543 -9.945239 -9.942564 -9.935230 -9.931026 -9.923372 -9.922268 -9.920197 -9.919522 -9.916184 -9.902280 -9.896086 -9.885454 -7.734250 -5.756044 -5.751144 -5.746184 -0.983263 -0.933603 -0.880378 -0.823569 -0.794366 -0.782724 -0.728015 -0.707954 -0.692378 -0.686750 -0.677039 -0.642061 -0.623789 -0.581583 -0.569990 -0.552841 -0.535108 -0.531662 -0.512855 -0.508160 -0.481159 -0.463321 -0.456445 -0.431900 -0.430321 -0.417989 -0.408312 -0.398706 -0.390439 -0.387243 -0.376282 -0.368883 -0.366041 -0.364583 -0.359195 -0.349684 -0.340888 -0.337206 -0.330245 -0.324850 -0.322735 -0.314407 -0.308570 -0.292916 -0.286862 -0.269751 -0.259045 -0.241124 -0.233795 -0.225519 -0.223449 -0.210236 -0.205006 -0.100866 -0.077462 -0.065082 -0.048679 -0.019736 -0.008715 0.016293 0.037828 0.045993 0.059079 0.076592 0.095314 0.097750 0.108513 0.116048 0.117574 0.126481 0.129148 0.130620 0.134911 0.143656 0.151338 0.156056 0.160667 0.170643 0.175502 0.178171 0.183100 0.187053 0.201107 0.205909 0.213881 0.215008 0.223057 0.231332 0.238343 0.241695 0.247887 0.253994 0.256405 0.261292 0.266017 0.273675 0.281848 0.283450 0.284501 0.293927 0.302463 0.304545 0.312419 0.316895 0.322403 0.329844 0.330688 0.338195 0.341673 0.350327 0.355430 0.358675 0.364346 0.370594 0.373189 0.379082 0.384309 0.387834 0.398512 0.400369 0.408355 0.415480 0.421810 0.423143 0.424777 0.432370 0.434197 0.455617 0.462044 0.463870 0.471460 0.476371 0.498598 0.501478 0.509059 0.517302 0.527716 0.550838 0.553061 0.568469 0.582844 0.589003 0.596305 0.602779 0.615230 0.621729 0.638638 0.645245 0.662498 0.667976 0.673143 0.679722 0.707789 0.719369 0.737496 0.741442 0.773656 0.807401 0.808106 0.842387 0.856165 0.866239 0.890482 0.918941 0.924828 0.928735 0.945784 0.961511 0.967144 0.976782 0.992664 1.010970 1.011819 1.026145 1.039039 1.059313 1.080558 1.092104 1.117097 1.124600 1.126359 1.153193 1.155111 1.183581 1.192293 1.210026 1.213610 1.229730 1.276704 1.291087 1.298032 1.343874 1.435954 1.463758 1.475125 1.486906 1.550361 1.734197 5.071221 5.098860 5.198675 7.344530 22.295171 22.322495 22.443108 22.489738 22.496671 22.565161 22.572025 22.589549 22.603912 22.647028 22.662666 22.669656 22.671384 22.689731 22.713448 22.770741 31.453312 31.530751 31.564124 41.557199 191.589079 121.096079 29.117175 22.045291 22.045949 22.044606 15.955364 15.955976 15.953661 15.953507 15.954231 15.955341 15.954504 15.951540 15.955861 15.954871 15.954168 15.955850 15.954061 15.955817 15.958804 15.957699 18.391979 17.454282 17.460413 17.469903 2.169105 2.415853 1.908437 1.717838 1.821527 1.825676 1.473284 1.717946 1.826947 1.722360 1.708537 1.543049 1.794155 1.663179 1.718119 1.594569 1.488981 1.347701 1.400019 1.497500 1.572554 1.448796 1.365343 1.410304 1.258354 1.295636 1.030343 1.404006 1.247765 1.412375 1.839101 1.247612 1.141096 1.713474 1.531640 1.157242 1.152963 1.411076 1.471432 1.496540 1.893385 1.369784 1.299295 1.217151 1.091861 1.519273 2.070283 1.338301 1.440884 1.488915 1.873969 2.248993 1.686452 1.730970 1.675419 1.744281 1.575081 1.788827 2.022369 1.891562 2.174264 1.611767 2.037687 1.686374 1.468306 1.410213 1.169243 1.788096 1.548288 1.272567 1.229260 1.320044 1.268156 1.468193 1.217663 1.356776 1.517442 1.232498 1.074684 1.171368 2.047712 1.406469 1.675443 1.378213 1.721816 1.311419 1.450534 1.341373 1.377808 1.223199 1.789037 1.328343 1.476167 1.417057 1.296812 1.599888 1.298888 1.470491 1.309992 1.404611 1.446053 1.458449 1.574271 1.815920 1.587082 1.587969 1.585827 1.629529 1.609815 1.846178 1.628283 1.832922 1.621313 1.787166 1.618625 2.924638 1.690177 1.548193 1.858145 2.008289 1.599289 2.142345 2.343736 2.435019 1.754293 2.497221 2.298394 2.246670 1.643245 2.165178 2.335266 2.273961 2.535988 2.896182 1.956983 1.831117 2.544178 2.459175 2.388948 1.907457 2.116604 2.095638 2.173400 2.385151 3.252319 2.385368 2.342177 2.589509 2.211608 2.522923 2.557200 2.276616 2.293188 2.338690 2.221891 2.452477 2.623263 2.518900 2.424041 2.827999 2.606480 2.825411 2.915206 2.780699 2.966894 2.842123 2.860715 2.743480 2.896630 2.994981 2.882660 2.912803 2.899327 2.833687 3.016700 2.740750 2.717221 2.626996 2.784399 2.731976 2.724640 2.812911 2.687145 2.754182 2.925296 2.704990 2.753636 2.931303 2.918016 2.794874 2.719596 2.794703 3.512546 3.710859 3.077859 3.512020 4.134575 5.069220 13.838982 13.895117 13.875929 29.738230 57.410120 57.408112 57.410654 57.403260 57.408905 57.402922 57.407316 57.405201 57.403709 57.392100 57.393703 57.396371 57.387879 57.395122 57.384615 57.382576 80.091578 80.049797 80.065495 105.843276 495.176518 1.249815819065D+03 PT3248.300S 2018-04-12T10:07:24.000+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 S O N N N 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 0.339056 -0.247573 -0.313805 -0.027750 0.018080 -0.440460 0.141054 -0.376392 0.103199 0.072795 0.228660 -0.697997 -0.319902 -0.363832 -0.246922 -0.200831 -0.345992 0.517163 -0.220147 -0.755924 -0.567925 0.232039 0.222469 0.225946 0.224258 0.210514 0.219424 0.226008 0.268105 0.266533 0.238082 0.236861 0.288529 0.276015 0.290648 0.280013 0.00000 -10.02148 -9.99311 -9.95552 -9.95354 -9.94524 -9.94256 -9.93523 -9.93103 -9.92337 -9.92227 -9.92020 -9.91952 -9.91618 -9.90228 -9.89609 -9.88545 -7.73425 -5.75604 -5.75114 -5.74618 -0.98326 -0.93360 -0.88038 -0.82357 -0.79437 -0.78272 -0.72802 -0.70795 -0.69238 -0.68675 -0.67704 -0.64206 -0.62379 -0.58158 -0.56999 -0.55284 -0.53511 -0.53166 -0.51285 -0.50816 -0.48116 -0.46332 -0.45645 -0.43190 -0.43032 -0.41799 -0.40831 -0.39871 -0.39044 -0.38724 -0.37628 -0.36888 -0.36604 -0.36458 -0.35920 -0.34968 -0.34089 -0.33721 -0.33025 -0.32485 -0.32273 -0.31441 -0.30857 -0.29292 -0.28686 -0.26975 -0.25904 -0.24112 -0.23380 -0.22552 -0.22345 -0.21024 -0.20501 -0.10087 -0.07746 -0.06508 -0.04868 -0.01974 -0.00872 0.01629 0.03783 0.04599 0.05908 0.07659 0.09531 0.09775 0.10851 0.11605 0.11757 0.12648 0.12915 0.13062 0.13491 0.14366 0.15134 0.15606 0.16067 0.17064 0.17550 0.17817 0.18310 0.18705 0.20111 0.20591 0.21388 0.21501 0.22306 0.23133 0.23834 0.24169 0.24789 0.25399 0.25641 0.26129 0.26602 0.27368 0.28185 0.28345 0.28450 0.29393 0.30246 0.30455 0.31242 0.31689 0.32240 0.32984 0.33069 0.33819 0.34167 0.35033 0.35543 0.35867 0.36435 0.37059 0.37319 0.37908 0.38431 0.38783 0.39851 0.40037 0.40835 0.41548 0.42181 0.42314 0.42478 0.43237 0.43420 0.45562 0.46204 0.46387 0.47146 0.47637 0.49860 0.50148 0.50906 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AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290472 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2556999999998 0 1 AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31886.inp" -scrdir="/scratch/" chk=000290472-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 000290472 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 32 16 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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| 0.000241 0.000057 0.101121 0.020658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.223684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.4396313109 248 576 248 78 78 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 0 282.2556999999998 AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.522941 0.000000 6.363269 2.372767 0.000000 8.624322 4.173523 2.418566 0.000000 5.013440 2.934446 1.413240 3.621372 0.000000 7.116475 4.905274 2.532510 2.438964 2.710103 0.000000 7.337547 3.672419 1.433353 1.321897 2.374109 1.511315 0.000000 6.989813 5.505569 3.288395 3.406511 3.172474 1.555599 2.560331 0.000000 8.460346 2.419521 2.454929 2.474991 3.805545 4.319527 2.808336 5.123438 0.000000 9.141166 3.690259 2.788070 1.403880 4.188751 3.740360 2.355180 4.615924 1.429004 0.000000 6.998359 1.269436 1.446903 2.904781 2.543218 3.877933 2.512215 4.597562 1.470894 2.511480 0.000000 7.294373 6.924607 4.682466 4.708140 4.318861 2.560731 3.917814 1.542953 6.610700 6.015945 6.059223 0.000000 9.355262 2.886636 3.769490 3.765840 5.027934 5.739102 4.227927 6.499447 1.420690 2.471917 2.500221 8.003749 0.000000 10.561404 4.877117 4.210091 2.434099 5.608211 4.871042 3.641488 5.700879 2.460413 1.422145 3.808208 7.017591 2.842274 0.000000 10.729076 4.288764 4.897696 4.243300 6.241393 6.513871 5.040839 7.291173 2.443519 2.839612 3.785942 8.762175 1.403852 2.457396 0.000000 11.273211 5.109669 5.070612 3.719539 6.480903 6.145485 4.801886 6.944491 2.823096 2.447458 4.293988 8.324105 2.450389 1.404409 1.424925 0.000000 4.058292 2.757279 2.395938 4.788943 1.321737 4.018634 3.621919 4.333477 4.410182 5.117534 2.961334 5.377238 5.398862 6.529895 6.735118 7.216428 0.000000 2.649495 4.151872 3.713921 6.004112 2.382815 4.743018 4.742063 4.827137 5.863728 6.492672 4.422652 5.525260 6.858629 7.913570 8.198258 8.658323 1.463325 0.000000 2.645574 5.346356 4.331471 6.320735 2.921817 4.544429 5.000051 4.436420 6.708128 7.077727 5.359209 4.736990 7.856598 8.486322 9.126461 9.401457 2.595399 1.454628 0.000000 1.784374 4.765458 4.892552 7.262965 3.669513 6.133140 6.042982 6.181466 6.806656 7.609345 5.335892 6.838303 7.623644 9.015197 9.010134 9.629652 2.499994 1.395789 2.369714 0.000000 1.804429 6.506792 5.691514 7.695603 4.278457 5.842609 6.374200 5.626176 8.034960 8.450218 6.651058 5.693310 9.134396 9.861257 10.433864 10.757119 3.765527 2.369604 1.378242 2.537823 0.000000 8.122003 5.725903 3.391582 2.478573 3.758992 1.103520 2.102338 2.182699 4.751025 3.874656 4.599571 2.789875 6.132905 4.758650 6.708703 6.120345 5.069060 5.795484 5.523942 7.184456 6.778071 0.000000 6.397256 4.991099 2.728675 3.251634 2.456991 1.103194 2.159847 2.179263 4.818789 4.445447 4.134340 2.788774 6.221435 5.650099 7.112926 6.866086 3.643848 4.154228 3.826776 5.530443 5.079942 1.797505 0.000000 6.096837 5.004365 3.038515 3.859748 2.612267 2.183028 2.817331 1.105647 5.076257 4.871272 4.299415 2.183486 6.399736 6.082418 7.344595 7.204493 3.574354 3.973978 3.666572 5.271981 4.848071 3.090279 2.515159 0.000000 7.874508 5.730815 3.640036 3.240016 3.853095 2.182939 2.772980 1.107000 5.011300 4.359937 4.743908 2.183096 6.313168 5.270777 6.955886 6.502617 5.008648 5.655586 5.402184 6.974838 6.593718 2.519505 3.088141 1.783729 0.000000 6.613608 7.025586 4.831589 5.210492 4.204057 2.824302 4.248600 2.199129 6.985926 6.513858 6.266479 1.107020 8.395136 7.612451 9.253427 8.904040 5.140000 5.059559 4.077398 6.331235 4.922778 3.157925 2.599181 2.545911 3.109887 0.000000 8.283347 7.560822 5.230921 4.768130 5.069952 2.822980 4.218491 2.199877 6.938398 6.139701 6.579515 1.106059 8.328928 6.979451 8.947219 8.345008 6.224617 6.466429 5.690897 7.808322 6.650996 2.599189 3.156117 3.109881 2.547208 1.786378 0.000000 7.491630 7.517017 5.402977 5.506488 4.973898 3.527669 4.746717 2.197602 7.294120 6.745901 6.720770 1.105180 8.646465 7.719157 9.406291 8.989339 5.910525 5.938632 5.092704 7.165898 5.903208 3.804610 3.803372 2.532562 2.531348 1.787330 1.786960 0.000000 9.055800 2.554593 4.114245 4.638088 5.185541 6.362254 4.871280 7.067508 2.166583 3.451492 2.687395 8.581254 1.094658 3.936591 2.188847 3.455824 5.283969 6.702019 7.846533 7.283894 9.046908 6.883836 6.727864 6.813322 6.964900 8.895298 9.011883 9.189748 0.000000 11.161303 5.821347 4.813474 2.629101 6.151544 4.920029 3.947412 5.721841 3.440956 2.164059 4.673077 6.889277 3.935983 1.093985 3.461126 2.190021 7.199178 8.516818 8.934677 9.699169 10.311965 4.574346 5.770067 6.280549 5.212225 7.549741 6.685272 7.591885 5.030063 0.000000 11.479499 4.962719 5.882512 5.338197 7.183318 7.598045 6.115856 8.353739 3.438438 3.934595 4.668541 9.836794 2.170604 3.444861 1.095029 2.187050 7.561342 9.017573 10.026530 9.728028 11.303750 7.802652 8.175094 8.364103 8.002243 10.326474 10.034893 10.459007 2.530673 4.364709 0.000000 12.366552 6.184262 6.137056 4.599845 7.549786 7.038158 5.768694 7.817495 3.918631 3.440144 5.389517 9.143420 3.438730 2.168144 2.185166 1.095555 8.309076 9.748031 10.466849 10.725206 11.827864 6.899314 7.796163 8.148277 7.301089 9.771981 9.076068 9.793133 4.360578 2.527855 2.511997 0.000000 4.485457 2.038025 2.701903 5.092177 2.135085 4.801934 4.101600 5.185222 4.146031 5.120731 2.688261 6.350707 4.889781 6.476232 6.279618 6.959106 1.095123 2.207900 3.554085 2.734880 4.575145 5.812731 4.535008 4.435181 5.725044 6.188858 7.171101 6.869414 4.580719 7.274633 6.996739 8.052196 0.000000 3.705201 5.498154 4.022654 5.703778 2.711181 3.683576 4.393185 3.535535 6.473906 6.627021 5.253904 3.700046 7.734566 7.997895 8.917075 9.029266 2.902046 2.236899 1.091550 3.392013 2.186857 4.602146 2.955883 2.918490 4.567187 3.001021 4.622001 4.137728 7.876662 8.331849 9.882039 10.062052 3.978859 0.000000 2.506553 4.551685 5.203595 7.620875 4.171998 6.799617 6.489533 6.921590 6.803878 7.774393 5.353602 7.720685 7.435936 9.140869 8.839291 9.604456 2.870497 2.240119 3.425596 1.089312 3.600312 7.854161 6.267674 6.001138 7.630745 7.286492 8.679919 8.059188 6.949901 9.917492 9.457323 10.693690 2.666780 4.403949 0.000000 2.516773 7.530634 6.535812 8.378822 5.136868 6.334871 7.062440 6.014299 8.935497 9.242020 7.592592 5.800246 10.089210 10.634533 11.358327 11.601690 4.775629 3.427711 2.233560 3.594648 1.088309 7.184770 5.546878 5.326462 7.004121 4.934295 6.712935 5.919674 10.054969 11.007442 12.259295 12.656747 5.635134 2.683567 4.632515 0.000000 C16H15N3OS 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 0 282.2556999999998 AuxInfo=1/0/N:12,8,15,16,6,13,14,19,21,17,20,18,9,10,7,11,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:36SO1NN2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;;s3s4s6;s6;;s4s9;s2s3s9;s8;s9;s10;s13;s14s15;s5;s17;s18;s1s18;s1s19;s6;s6;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5222628 0.1420200 0.1132565 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= 12880 NPrTT= 65465 LenC2= 10948 LenP2D= 34643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1254.52017534778 -1254.19670371460 0.323471633179 -1254.80592382589 -0.609220111294 -1254.89057006723 -0.084646241338 -1254.98630127679 -0.095731209556 -1255.00761574554 -0.021314468749 -1255.00980394295 -0.002188197410 -1255.01001868856 -0.000214745613 -1255.01009756493 -0.000078876374 -1255.01010255390 -0.000004988970 -1255.01025210558 -0.000149551670 -1255.01025108951 0.000001016062 -1255.01025254805 -0.000001458535 -1255.01025255457 -0.000000006523 -1255.01025260565 -0.000000051076 -1255.01025260996 -0.000000004318 -1255.01025261044 -0.000000000475 -1255.01025261045 -0.000000000005 -1255.01025261049 -0.000000000043 -1255.01025261 19 1.249815847548e+03 -6.222733510078e+03 2.076467778609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408932. 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= 30876 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= 1.33D-14 1.00D-09 XBig12= 1.11D+03 1.98D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.20D+02 2.38D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.21D+00 1.10D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.66D-03 9.04D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.99D-07 5.88D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.48D-11 5.31D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.39D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.044 -1.559 227.468 0.172 -13.676 96.592 740.743 48.904 493.640 -4.093 -50.947 156.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3105.300S 2018-04-12T10:20:31.000+02:00 -88.13274 -18.75470 -14.09867 -14.04774 -14.00393 -10.02148 -9.99311 -9.95552 -9.95355 -9.94524 -9.94256 -9.93523 -9.93102 -9.92337 -9.92227 -9.92020 -9.91952 -9.91618 -9.90228 -9.89608 -9.88545 -7.73425 -5.75604 -5.75114 -5.74618 -0.98326 -0.93360 -0.88038 -0.82357 -0.79437 -0.78273 -0.72801 -0.70795 -0.69238 -0.68675 -0.67704 -0.64206 -0.62379 -0.58158 -0.56999 -0.55284 -0.53511 -0.53166 -0.51286 -0.50816 -0.48116 -0.46332 -0.45645 -0.43190 -0.43032 -0.41799 -0.40831 -0.39870 -0.39044 -0.38724 -0.37628 -0.36888 -0.36604 -0.36458 -0.35919 -0.34968 -0.34088 -0.33720 -0.33024 -0.32485 -0.32273 -0.31441 -0.30857 -0.29291 -0.28686 -0.26975 -0.25905 -0.24112 -0.23379 -0.22552 -0.22345 -0.21024 -0.20501 -0.10087 -0.07746 -0.06508 -0.04868 -0.01974 -0.00872 0.01629 0.03783 0.04599 0.05908 0.07659 0.09531 0.09775 0.10851 0.11604 0.11757 0.12648 0.12915 0.13062 0.13491 0.14366 0.15134 0.15606 0.16067 0.17064 0.17551 0.17817 0.18310 0.18705 0.20112 0.20590 0.21388 0.21501 0.22306 0.23135 0.23835 0.24170 0.24790 0.25400 0.25640 0.26129 0.26602 0.27369 0.28186 0.28348 0.28451 0.29392 0.30245 0.30455 0.31242 0.31691 0.32240 0.32985 0.33069 0.33819 0.34170 0.35032 0.35542 0.35868 0.36435 0.37061 0.37318 0.37908 0.38432 0.38784 0.39850 0.40036 0.40835 0.41548 0.42181 0.42314 0.42478 0.43238 0.43420 0.45560 0.46205 0.46387 0.47145 0.47637 0.49860 0.50148 0.50906 0.51731 0.52772 0.55084 0.55305 0.56848 0.58285 0.58900 0.59631 0.60277 0.61523 0.62177 0.63863 0.64525 0.66247 0.66799 0.67314 0.67972 0.70778 0.71937 0.73751 0.74145 0.77366 0.80736 0.80811 0.84240 0.85617 0.86625 0.89048 0.91893 0.92482 0.92872 0.94577 0.96152 0.96715 0.97679 0.99266 1.01098 1.01184 1.02615 1.03904 1.05931 1.08054 1.09210 1.11712 1.12460 1.12636 1.15319 1.15511 1.18358 1.19229 1.21003 1.21361 1.22971 1.27670 1.29110 1.29804 1.34387 1.43595 1.46377 1.47511 1.48692 1.55037 1.73418 5.07122 5.09887 5.19867 7.34454 22.29517 22.32249 22.44311 22.48973 22.49667 22.56516 22.57202 22.58955 22.60391 22.64703 22.66266 22.66966 22.67138 22.68973 22.71344 22.77074 31.45331 31.53074 31.56412 41.55721 191.58908 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 S O N N N 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 0.296866 -0.287654 -0.294709 -0.030057 -0.005643 -0.436214 0.141963 -0.375630 0.120191 0.067210 0.220016 -0.686438 -0.315672 -0.356818 -0.243677 -0.205775 -0.338952 0.538440 -0.207813 -0.732721 -0.541303 0.231331 0.221002 0.230228 0.219982 0.204976 0.216596 0.223186 0.271035 0.262707 0.234695 0.234405 0.305827 0.270606 0.279299 0.268516 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 21 S O N N N C C C C C C C C C C C C C C C C 0.296866 -0.287654 -0.294709 -0.030057 -0.005643 0.016119 0.141963 0.074580 0.120191 0.067210 0.220016 -0.041680 -0.044638 -0.094111 -0.008981 0.028629 -0.033125 0.538440 0.062794 -0.453422 -0.272787 0.00000 -1.43658412e-01 2.92132024e-01 3.87399155e-02 4.10044360e+02 -1.55883216e+00 2.27467539e+02 1.72204600e-01 -1.36763087e+01 9.65923032e+01 -4.5625 -3.0365 0.0021 0.0022 0.0023 5.5137 24.6199 35.4783 43.3777 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 24.6058 35.4480 43.3731 55.6117 70.5346 88.0619 109.8971 127.1278 169.7868 180.7921 205.7564 226.6823 243.9773 274.9320 282.2144 293.0806 321.1625 361.3025 387.6604 429.7401 436.4213 457.9890 470.7045 487.0194 533.2405 553.9182 596.6155 606.8744 636.9374 647.2852 661.6250 685.6393 699.8132 709.4426 739.2518 749.0382 781.4126 784.1962 785.6954 791.1310 818.8646 838.5778 879.3902 896.2071 897.3009 911.4381 913.3615 940.5648 979.9554 988.7590 1003.2729 1007.2059 1022.3688 1052.8984 1072.6959 1084.7065 1089.7115 1108.1753 1109.3272 1164.0415 1169.0009 1203.8705 1222.0341 1233.3649 1239.7249 1267.8778 1279.8434 1296.5276 1299.9552 1334.5600 1337.2179 1390.8069 1394.9937 1398.7662 1443.8773 1453.6286 1458.4895 1461.6083 1475.9531 1476.6739 1485.1286 1520.9012 1547.5627 1561.4840 1565.5267 1605.2179 1617.9658 2972.2933 2991.9211 3024.6104 3041.2423 3069.0882 3076.3210 3095.4037 3131.5659 3135.8995 3151.0356 3166.1517 3175.0058 3193.0356 3226.3952 3241.2815 5.1251 4.9920 4.4272 4.6024 4.3805 4.1765 2.0987 4.4549 6.1135 5.7315 4.5309 1.7860 2.3128 3.6007 3.3265 3.0689 5.3460 5.2465 6.0366 5.5672 3.9702 4.1386 9.2573 6.2890 4.5829 5.7232 7.1779 5.3689 2.8105 5.0303 6.8462 4.5827 1.2329 5.8324 6.0301 1.1840 4.6370 1.7034 1.4077 3.0999 4.9743 2.6321 1.8204 1.5308 1.9316 1.3342 5.6319 3.2975 1.3729 1.4681 1.3325 4.8047 2.1691 3.0113 2.5325 1.1196 2.0127 2.2043 2.0691 1.1546 1.3301 2.3135 1.9001 1.4796 2.2705 1.5951 1.3909 1.5228 1.4735 1.5941 1.6200 1.2125 9.6514 5.5932 1.2455 2.1785 2.6975 6.9507 1.0546 1.0425 1.0775 7.4183 7.7387 7.7003 7.9018 8.5919 7.0311 1.0358 1.0601 1.0585 1.0993 1.1009 1.0993 1.1041 1.0918 1.0862 1.0901 1.0953 1.0998 1.0915 1.0952 1.1017 0.0018 0.0037 0.0049 0.0084 0.0128 0.0191 0.0149 0.0424 0.1038 0.1104 0.1130 0.0541 0.0811 0.1604 0.1561 0.1553 0.3249 0.4035 0.5345 0.6058 0.4455 0.5115 1.2085 0.8789 0.7678 1.0346 1.5053 1.1650 0.6718 1.2417 1.7657 1.2693 0.3557 1.7295 1.9416 0.3914 1.6682 0.6172 0.5120 1.1431 1.9652 1.0906 0.8294 0.7244 0.9163 0.6530 2.7682 1.7188 0.7768 0.8456 0.7902 2.8718 1.3358 1.9669 1.7170 0.7762 1.4082 1.5949 1.5002 0.9218 1.0709 1.9755 1.6718 1.3261 2.0560 1.5107 1.3423 1.5082 1.4671 1.6728 1.7067 1.3819 11.0659 6.4476 1.5299 2.7122 3.3808 8.7486 1.3536 1.3394 1.4002 10.1101 10.9199 11.0620 11.4103 13.0439 10.8446 5.3916 5.5912 5.7051 5.9904 6.1097 6.1298 6.2330 6.3084 6.2935 6.3774 6.4694 6.5323 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