Gaussian 09 GINC-KIMIK2022 CBGUSER 000022956 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31091.inp" -scrdir="/scratch/" chk=000022956.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000022956 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 11 16 16 6 14 15 16 17 34 6 7 8 18 19 9 12 10 13 11 20 11 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 1.3609 1.4084 1.2274 1.4625 1.4624 1.4624 1.3796 1.4444 1.0154 1.5056 1.3899 1.39 1.0945 1.0984 1.3949 1.4938 1.3949 1.4937 1.3949 1.0874 1.395 1.0873 1.098 1.0934 1.0944 1.0961 1.095 1.095 1.0958 1.0962 1.0957 1.0968 1.0969 1.0938 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 14 16 16 17 6 6 7 3 3 3 5 5 18 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 7 7 7 22 22 23 8 8 8 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 2 4 4 4 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 14 15 15 17 34 34 7 8 8 5 18 19 18 19 19 9 12 12 10 13 13 11 20 20 11 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 35 36 37 36 37 37 114.9534 110.4489 110.4657 110.4553 123.5698 118.2238 118.2064 119.6431 119.6551 120.7018 111.8707 108.6235 109.9982 112.6631 107.329 106.1843 119.6496 121.4065 118.9439 119.6552 121.4027 118.9421 120.0036 120.5231 119.4732 119.9913 120.6046 119.4041 120.0028 119.9986 119.9985 109.6779 112.0656 112.8758 105.8585 104.2756 111.5394 111.447 110.9888 110.7439 106.5284 106.8882 110.0838 110.5399 112.3696 110.5152 108.3598 106.5483 108.2989 109.8541 111.93 113.9643 107.4639 105.1189 108.1032 123.6412 110.7569 125.6019 108.184 108.1807 111.4203 109.3025 109.8544 109.8477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 17 17 34 34 16 16 16 34 34 34 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 7 7 20 20 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 9 10 2 4 5 18 19 5 18 19 28 29 30 28 29 30 31 32 33 31 32 33 1 2 1 2 35 36 37 35 36 37 3 18 19 3 18 19 9 12 9 12 10 13 10 13 11 20 11 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 1 10 1 10 1 9 1 9 -90.0002 89.9624 -0.1221 179.9998 179.9971 55.0089 -60.8175 57.4995 -67.4886 176.685 59.0916 -62.1024 176.799 -178.4048 60.4013 -60.6973 177.5183 58.2214 -64.8386 55.0244 -64.2724 172.6676 -179.9992 0.1257 -0.0439 -179.919 -120.8496 120.8504 0.0056 59.195 -59.1049 -179.9497 45.0033 167.7221 -75.746 -135.037 -12.3182 104.2137 179.9678 0.0051 0.0086 -179.9541 -179.9604 0.0414 -0.0012 -179.9993 -0.0139 179.8636 179.9496 -0.1729 157.8456 -84.8892 42.0527 -22.1173 95.1479 -137.9102 -0.0008 -179.9873 179.9974 0.0109 -175.551 -56.9904 65.5976 4.4508 123.0114 -114.4006 179.9745 0.012 0.0957 -179.8668 -179.9671 -0.0046 0.0195 179.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9067 LenP2D= 29310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.36D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00192 0.00295 0.00645 0.00864 0.00875 0.00953 0.01065 0.01374 0.01413 0.01604 0.01750 0.01921 0.01965 0.02084 0.02167 0.02220 0.02331 0.02346 0.02417 0.02595 0.05703 0.06644 0.06746 0.07079 0.07091 0.07159 0.07229 0.07252 0.07398 0.07481 0.07524 0.07684 0.08196 0.10133 0.13748 0.14695 0.15654 0.15794 0.15918 0.15945 0.15974 0.15998 0.16005 0.16007 0.16010 0.16020 0.16044 0.16072 0.16081 0.16169 0.16284 0.16412 0.16671 0.18197 0.18439 0.21837 0.23161 0.23380 0.23596 0.23877 0.24822 0.25069 0.25110 0.25313 0.26412 0.32051 0.32413 0.33063 0.33624 0.33946 0.34001 0.34038 0.34058 0.34116 0.34141 0.34157 0.34171 0.34230 0.34317 0.34361 0.34371 0.34446 0.34495 0.34564 0.34648 0.35076 0.35260 0.35908 0.36681 0.37428 0.38229 0.39116 0.39833 0.43319 0.44570 0.45109 0.46144 0.47986 0.48583 0.49178 0.51398 0.57530 0.72930 0.91608 RFO step: Lambda=-3.21957338D-08. 1 2 0.00052727 0.00000042 0.00000020 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.69648 2.68545 2.37181 2.82262 2.78975 2.78909 2.60084 2.76678 1.92752 2.88145 2.70348 2.69491 2.11019 2.09409 2.66682 2.87012 2.68215 2.87949 2.66429 2.06840 2.66290 2.06096 2.08481 2.08690 2.09499 2.08383 2.09114 2.08905 2.08876 2.11798 2.08787 2.08807 2.11862 2.08401 2.08942 2.08973 2.08143 2.17182 1.94581 1.97620 1.95585 2.12972 2.04625 2.10721 2.07943 2.11993 2.08371 1.97685 1.93455 1.85702 1.92686 1.90578 1.85741 2.08800 2.11198 2.08316 2.10208 2.13014 2.05095 2.09987 2.10670 2.07660 2.08128 2.10381 2.09809 1.97818 2.19367 2.11134 1.94180 1.92520 1.93940 1.90906 1.87674 1.86953 1.92801 1.95186 1.95527 1.87574 1.88143 1.86784 1.91645 1.97906 1.91385 1.88358 1.88658 1.88180 1.91067 1.97371 1.91509 1.88315 1.88827 1.89087 2.21145 1.86697 2.20477 1.94173 1.94310 1.88378 1.90123 1.89681 1.89610 3.11151 -0.03202 0.00407 -3.13739 -2.96160 1.14467 -0.86771 1.09700 -1.07992 -3.09230 0.99769 -1.11075 3.06814 -3.04995 1.12480 -0.97950 -3.03906 1.14391 -0.96927 1.02480 -1.07542 3.09459 -3.13979 0.00194 0.00095 -3.14050 -2.09389 2.06505 -0.01439 1.04858 -1.07566 3.12808 1.22761 -2.87450 -0.83823 -1.92993 0.25115 2.28742 3.14079 0.00925 0.01480 -3.11673 -3.13693 0.00127 -0.01132 3.12688 -0.00988 3.13675 3.12182 -0.01473 -2.99287 -0.87098 1.19972 0.15875 2.28064 -1.93184 0.00279 -3.14090 -3.13556 0.00393 3.08445 -1.11037 0.98662 -0.06044 2.02792 -2.15827 3.14103 0.00127 -0.00551 3.13791 -3.13720 0.00232 0.00649 -3.13718 -0.00004 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00006 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00001 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 -0.00002 0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 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 0.00000 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 0.00001 -0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00009 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 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-0.00011 -0.00003 -0.00023 -0.00016 -0.00027 -0.00021 -0.00013 -0.00025 0.00008 -0.00005 0.00009 -0.00005 0.00061 0.00060 0.00059 0.00061 0.00060 0.00058 -0.00021 0.00002 -0.00029 -0.00006 0.00025 -0.00002 0.00038 0.00012 -0.00002 -0.00008 0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00006 0.00005 0.00005 -0.00006 0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 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-0.00010 0.00008 -0.00010 0.00007 -0.00011 0.00094 0.00099 0.00097 0.00096 0.00100 0.00098 -0.00023 -0.00006 -0.00026 -0.00009 0.00021 0.00002 0.00039 0.00020 2.69639 2.68538 2.37181 2.82264 2.78975 2.78908 2.60085 2.76675 1.92752 2.88144 2.70353 2.69486 2.11018 2.09406 2.66673 2.87011 2.68216 2.87948 2.66429 2.06841 2.66287 2.06096 2.08480 2.08687 2.09498 2.08381 2.09111 2.08906 2.08874 2.11797 2.08786 2.08804 2.11863 2.08400 2.08943 2.08970 2.08143 2.17173 1.94583 1.97627 1.95589 2.12971 2.04626 2.10722 2.07942 2.11995 2.08371 1.97683 1.93456 1.85698 1.92689 1.90578 1.85742 2.08801 2.11197 2.08315 2.10207 2.13019 2.05093 2.09986 2.10674 2.07658 2.08128 2.10380 2.09810 1.97828 2.19354 2.11136 1.94185 1.92515 1.93936 1.90908 1.87674 1.86955 1.92802 1.95190 1.95521 1.87576 1.88145 1.86784 1.91644 1.97908 1.91386 1.88357 1.88658 1.88179 1.91068 1.97372 1.91511 1.88314 1.88825 1.89085 2.21141 1.86700 2.20477 1.94180 1.94301 1.88380 1.90124 1.89675 1.89614 3.11049 -0.03321 0.00466 -3.13690 -2.96138 1.14486 -0.86752 1.09707 -1.07988 -3.09225 0.99758 -1.11085 3.06804 -3.04990 1.12486 -0.97944 -3.03893 1.14404 -0.96914 1.02479 -1.07542 3.09458 -3.13978 0.00185 0.00138 -3.14017 -2.09234 2.06661 -0.01285 1.04970 -1.07454 3.12919 1.22784 -2.87425 -0.83795 -1.92960 0.25150 2.28780 3.14099 0.00949 0.01490 -3.11660 -3.13718 0.00103 -0.01146 3.12675 -0.00988 3.13678 3.12178 -0.01474 -2.99299 -0.87108 1.19958 0.15867 2.28058 -1.93195 0.00287 -3.14100 -3.13549 0.00382 3.08539 -1.10938 0.98759 -0.05949 2.02892 -2.15729 3.14081 0.00121 -0.00577 3.13782 -3.13700 0.00234 0.00687 -3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.002775 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.296530e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 11 16 16 6 14 15 16 17 34 6 7 8 18 19 9 12 10 13 11 20 11 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 1.4269 1.4211 1.2551 1.4937 1.4763 1.4759 1.3763 1.4641 1.02 1.5248 1.4306 1.4261 1.1167 1.1081 1.4112 1.5188 1.4193 1.5238 1.4099 1.0946 1.4091 1.0906 1.1032 1.1043 1.1086 1.1027 1.1066 1.1055 1.1053 1.1208 1.1049 1.105 1.1211 1.1028 1.1057 1.1058 1.1014 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 14 16 16 17 6 6 7 3 3 3 5 5 18 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 7 7 7 22 22 23 8 8 8 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 2 4 4 4 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 14 15 15 17 34 34 7 8 8 5 18 19 18 19 19 9 12 12 10 13 13 11 20 20 11 21 21 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 35 36 37 36 37 37 124.4361 111.4865 113.2277 112.0618 122.0242 117.2418 120.7341 119.1427 121.4631 119.388 113.2653 110.8415 106.3993 110.4008 109.1931 106.4219 119.6336 121.0078 119.3561 120.4406 122.0481 117.511 120.3138 120.7051 118.9806 119.2483 120.5397 120.212 113.3411 125.6878 120.971 111.257 110.3061 111.1192 109.381 107.5291 107.1164 110.4671 111.8332 112.0288 107.4722 107.7982 107.0192 109.8046 113.3915 109.6554 107.9212 108.0929 107.8193 109.4733 113.0853 109.7263 107.8968 108.19 108.3386 126.7067 106.9692 126.324 111.2529 111.3312 107.9325 108.9327 108.679 108.6382 -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 = -0.0001|-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 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 16 16 11 11 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 17 17 34 34 16 16 16 34 34 34 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 7 7 20 20 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 11 11 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 9 10 2 4 5 18 19 5 18 19 28 29 30 28 29 30 31 32 33 31 32 33 1 2 1 2 35 36 37 35 36 37 3 18 19 3 18 19 9 12 9 12 10 13 10 13 11 20 11 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 1 10 1 10 1 9 1 178.2761 -1.8346 0.2331 -179.7591 -169.687 65.5848 -49.7159 62.8534 -61.8748 -177.1756 57.1632 -63.6413 175.7916 -174.7494 64.446 -56.1211 -174.1252 65.5411 -55.5351 58.7167 -61.617 177.3069 -179.8967 0.1111 0.0547 -179.9375 -119.9711 118.3187 -0.8243 60.0792 -61.6309 179.226 70.3368 -164.6967 -48.0272 -110.5766 14.3898 131.0593 179.9539 0.5301 0.8481 -178.5757 -179.7329 0.0725 -0.6486 179.1569 -0.5662 179.7226 178.8671 -0.8441 -171.4789 -49.9035 68.7388 9.0958 130.6712 -110.6866 0.1599 -179.9606 -179.6542 0.2254 176.7259 -63.6195 56.5293 -3.4632 116.1914 -123.6599 179.968 0.0729 -0.3158 179.7891 -179.7485 0.1329 0.3716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324976 0.000000 6.338569 6.368737 0.000000 2.294355 2.319778 8.220576 0.000000 4.140921 4.708531 2.458918 6.222850 0.000000 5.646561 6.063880 1.462469 7.706689 1.505639 0.000000 3.658522 4.298767 2.911813 5.679278 1.389880 2.503748 0.000000 3.658493 4.297003 3.621995 5.679057 1.390023 2.504022 2.415933 0.000000 2.386674 3.304548 4.250192 4.366998 2.407451 3.785940 1.394933 2.789701 0.000000 2.386740 3.302441 4.765027 4.366812 2.407645 3.786193 2.789891 1.394936 2.416093 0.000000 1.360910 2.670950 5.017753 3.532464 2.780012 4.285651 2.416089 2.416058 1.394875 1.395009 0.000000 4.875198 5.367272 2.720329 6.744488 2.515384 2.913198 1.493824 3.792717 2.488827 4.283550 3.775260 0.000000 4.875182 5.363907 4.130179 6.743977 2.515394 2.913490 3.792588 1.493749 4.283285 2.488740 3.775209 5.030279 0.000000 7.766624 7.790416 1.462404 9.671696 3.752556 2.402470 4.311164 4.806561 5.678930 6.063686 6.429749 3.932000 4.986157 0.000000 6.184868 5.693687 1.462433 7.781050 2.863026 2.402738 3.262972 3.728130 4.342786 4.702472 4.959192 3.321679 4.218841 2.402533 0.000000 1.408400 1.227421 6.860494 1.379587 4.903899 6.369794 4.412573 4.412272 3.182127 3.181852 2.335146 5.542170 5.541469 8.307373 6.412228 0.000000 3.677120 2.900093 9.197609 1.444382 7.369126 8.811206 6.827865 6.827525 5.565027 5.564721 4.810735 7.818905 7.818044 10.639790 8.579972 2.488610 0.000000 6.151882 6.456649 2.087829 8.155397 2.175947 1.094482 3.420612 2.633280 4.576277 4.021963 4.814621 3.986065 2.441865 2.592157 2.694932 6.818162 9.220041 0.000000 6.064719 6.809171 2.108062 8.244354 2.111521 1.098367 2.878611 3.087666 4.154786 4.302306 4.730104 3.058771 3.457447 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2.576491 3.399295 7.279732 9.739620 1.781734 0.000000 2.530259 4.834263 5.243477 4.506385 3.455638 4.730154 2.183355 3.922632 1.094552 3.434320 2.163609 2.741577 5.445128 6.519020 5.694752 3.949680 5.970391 5.597947 4.854478 0.000000 2.798753 2.213386 5.652501 4.156520 3.460115 4.757723 3.937913 2.185652 3.439377 1.090612 2.172971 5.456253 2.708907 7.004345 5.418968 2.781535 5.051975 4.785053 5.465737 4.328348 0.000000 4.825523 6.977126 4.191603 6.877829 3.479569 4.041103 2.176892 4.641177 2.624467 4.864894 4.031475 1.103233 6.029014 5.113496 5.068556 6.238977 8.341811 5.121872 3.815210 2.374246 5.932137 0.000000 5.645507 7.452449 2.520817 7.843907 2.811550 2.771947 2.165750 4.179098 3.312745 4.876224 4.516869 1.104342 5.291533 3.348525 3.540536 6.967049 9.277709 3.884030 2.649565 3.595925 5.950060 1.801474 0.000000 5.509333 7.350431 3.556065 7.674161 2.950194 3.045278 2.179258 4.263563 3.208365 4.871142 4.434869 1.108623 5.422981 4.216573 4.787060 6.832618 9.105912 4.026684 2.420040 3.419578 5.940478 1.784075 1.780245 0.000000 4.987466 4.341685 5.004634 6.445449 3.482787 4.116201 4.636910 2.170925 4.823696 2.575803 3.983246 6.016670 1.102715 6.094155 4.630688 5.074288 7.244450 3.630390 4.962467 5.889041 2.298798 6.810460 6.228604 6.341873 0.000000 5.699436 5.582385 4.217467 7.457761 2.942770 3.061645 4.273951 2.191021 4.879550 3.239475 4.462183 5.402238 1.106583 5.045015 4.294945 6.099420 8.416056 2.313436 3.695104 5.955918 3.445128 6.354381 5.586612 5.453102 1.781361 0.000000 5.752356 5.684536 3.538383 7.535805 2.899764 2.971062 4.254852 2.192612 4.891153 3.285389 4.500611 5.372959 1.105480 4.507021 3.038055 6.180445 8.508702 2.397651 3.971642 5.970062 3.516239 6.294116 5.287059 5.723219 1.784179 1.778403 0.000000 8.114430 9.394804 2.122934 10.357855 4.047490 2.682442 4.489887 5.242659 5.896399 6.495908 6.754613 3.909701 5.554223 1.105325 3.401508 9.252339 11.712065 3.122130 2.320637 6.492886 7.417206 4.839524 3.185403 3.712219 6.650671 5.429658 5.208334 0.000000 8.456749 9.323966 2.179296 10.631450 4.257233 2.795181 5.155488 5.073931 6.501496 6.449283 7.045442 5.054940 4.907727 1.120787 2.800695 9.407950 11.882913 2.651387 2.992899 7.294709 7.193870 6.071179 4.353735 5.029246 5.939964 4.778419 4.293860 1.800086 0.000000 8.522486 9.704151 2.120693 10.710227 4.625039 3.410981 5.121234 5.662375 6.432242 6.880310 7.195274 4.685704 5.862683 1.104853 2.671664 9.604000 12.028024 3.789876 3.586079 7.039772 7.734696 5.509294 3.711866 4.873231 6.881695 5.992725 5.226644 1.789123 1.798540 0.000000 7.237433 8.172747 2.118161 9.251271 3.996612 3.425680 4.573721 4.630053 5.566529 5.625324 6.021102 4.710371 4.835698 2.689061 1.104957 8.151128 10.465213 3.799282 4.206080 6.257633 6.335898 5.434280 3.855832 5.346868 5.642716 5.389939 4.052504 3.673331 3.150647 2.436129 0.000000 7.079485 7.594267 2.175518 9.062616 3.533413 2.836980 4.606378 3.795854 5.612834 4.986468 5.766830 5.124590 3.491532 2.773988 1.121127 7.815448 10.187770 2.673014 3.799402 6.523430 5.537205 6.044423 4.523277 5.574346 4.295872 3.930457 2.548632 3.801581 2.660419 3.082970 1.799785 0.000000 5.585412 6.393218 2.119742 7.573276 2.653328 2.699828 3.363431 2.990241 4.152038 3.871928 4.361912 4.029389 3.369172 3.399962 1.102813 6.420371 8.759950 3.090234 3.709196 4.983986 4.556720 4.772615 3.542017 4.761535 4.097292 4.125786 2.780889 4.225936 3.810357 3.672681 1.788273 1.803092 0.000000 2.302826 3.220233 8.701389 1.020001 6.529391 8.045384 5.805413 6.075127 4.401721 4.746928 3.724679 6.782314 7.243473 10.122798 8.694260 2.054221 2.170358 8.589194 8.407573 4.082755 4.738139 6.430584 7.574882 7.385459 7.032088 7.897630 7.961213 10.284394 10.718846 10.664389 9.301054 9.281660 7.703395 0.000000 4.273330 3.667362 10.711982 2.130671 8.374217 9.884450 7.913279 7.607086 6.577020 6.201922 5.597380 9.041536 8.458560 12.132387 10.623202 3.218302 1.105674 10.219757 10.279701 6.446106 5.777724 8.810874 9.871237 9.527529 7.961524 9.018588 9.282640 12.328096 12.581613 12.766286 11.328904 11.027269 9.618442 2.573543 0.000000 4.268683 3.652402 10.490040 2.131764 8.366106 9.877397 7.918598 7.588866 6.584101 6.181731 5.591128 9.061197 8.432246 11.956046 10.192984 3.209869 1.105838 10.252796 10.414009 6.464962 5.746476 8.808207 9.745269 9.728217 7.914377 9.174827 9.090063 12.277949 12.438396 12.465752 10.775133 10.619768 9.124310 2.583096 1.799672 0.000000 3.913410 2.436747 9.938989 2.085635 7.675879 9.151791 7.478598 6.696952 6.255758 5.298054 5.035967 8.784361 7.333262 11.374882 9.659375 2.535912 1.101446 9.360588 9.705834 6.394056 4.648399 8.731855 9.495159 9.342929 6.691854 7.978027 8.085997 11.707419 11.721864 11.998253 10.379612 9.935865 8.633645 3.017884 1.793254 1.792930 0.000000 1.1409963 0.1934613 0.1753807 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= 203 203 204 204 204 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8899 LenP2D= 28538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.99D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.896608247988 -765.853535733421 0.043072514567 -766.160117176937 -0.306581443516 -766.064560362380 0.095556814557 -766.258722228796 -0.194161866416 -766.305670055937 -0.046947827141 -766.306251875126 -0.000581819189 -766.306513130297 -0.000261255172 -766.306523417444 -0.000010287146 -766.306524880188 -0.000001462744 -766.306550390836 -0.000025510648 -766.306550643268 -0.000000252432 -766.306550582155 0.000000061113 -766.306550688260 -0.000000106106 -766.306550693908 -0.000000005648 -766.306550694486 -0.000000000578 -766.306550694502 -0.000000000016 -766.306550694496 0.000000000006 -766.306550694 18 7.637300723132e+02 -4.262669058630e+03 1.494887313051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52555833e-01 3.37522166e-01 -2.17543696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046886542 0.000654173 -0.014223087 -0.015774709 -0.009407303 0.033709326 -0.005108225 -0.004541986 0.004877329 -0.019143359 0.005179909 -0.011376390 -0.019747022 0.005956018 0.005668606 0.001723434 -0.005240946 -0.007830443 0.001316902 -0.015048909 -0.007348446 0.009664527 0.013477116 0.002314925 0.008962682 -0.003057494 -0.003341338 0.009719499 0.004287584 -0.001624895 -0.041202788 0.002247075 0.002502193 0.007140170 -0.015065203 -0.018125174 0.002458898 0.010241506 0.001263784 -0.001666848 -0.010041933 -0.006196526 -0.001267668 -0.012501506 0.006847548 0.029269930 0.001758605 -0.012629690 0.003990098 0.000580271 -0.003078154 0.000271073 0.013855618 0.005173147 -0.007685542 -0.002229935 -0.006302260 0.002453422 -0.004636505 -0.001738300 0.003531420 0.004180033 0.001340841 0.007985876 -0.004363561 -0.003702900 -0.008157153 -0.000508506 0.003423845 -0.007548622 0.000380583 0.005977179 0.004511259 0.002887870 0.000526683 -0.007488315 0.003166141 -0.000461235 -0.006779726 0.001608806 0.005005978 -0.001621025 0.002076603 -0.006285832 -0.006036176 0.011949347 0.008392305 -0.001104785 -0.004671597 0.003898261 -0.005193428 -0.004050978 0.002186083 -0.000435227 0.011478996 0.009868539 0.005872727 0.002498160 -0.005692593 -0.001452127 0.001618055 -0.004858458 0.008512408 0.003830847 0.006513123 0.007462867 -0.008081977 0.002723740 -0.004320990 -0.000464976 0.002602286 0.046886542 0.010149625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.334198595610 -766.334227505572 -0.000028909962 -766.334227557251 -0.000000051679 -766.334227597514 -0.000000040263 -766.334227676879 -0.000000079365 -766.334227681150 -0.000000004272 -766.334227681275 -0.000000000125 -766.334227681295 -0.000000000020 -766.334227681288 0.000000000007 -766.334227681 9 7.625305771436e+02 -4.188346678654e+03 1.458369874904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806703 -18.746379 -14.033930 -13.986534 -10.049294 -9.960761 -9.933797 -9.916203 -9.908874 -9.907989 -9.907322 -9.902848 -9.897949 -9.891870 -9.888217 -9.884758 -9.876152 -1.008981 -0.934998 -0.854889 -0.831769 -0.774097 -0.702894 -0.699556 -0.657918 -0.636839 -0.631668 -0.612200 -0.601771 -0.564537 -0.534356 -0.520775 -0.509753 -0.476096 -0.443420 -0.431130 -0.419870 -0.419059 -0.417759 -0.399817 -0.391444 -0.381011 -0.380445 -0.365012 -0.361289 -0.356119 -0.355250 -0.353014 -0.344196 -0.340392 -0.330303 -0.326509 -0.318754 -0.316514 -0.316304 -0.310171 -0.290287 -0.287107 -0.266015 -0.226566 -0.224187 -0.205507 -0.191582 -0.157583 -0.032792 -0.023039 0.002214 0.052275 0.071799 0.072676 0.093791 0.101275 0.103023 0.107675 0.112201 0.116901 0.122031 0.132611 0.139273 0.142872 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57.397499 57.414569 57.392096 57.395571 57.397326 57.398907 57.396391 57.388647 80.073526 80.072686 105.846651 105.844638 7.625305771436D+02 PT9152.600S 2017-04-28T08:20:16.000+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 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.319641 -0.245487 -0.051252 -0.373554 0.182892 -0.563997 0.389753 0.362001 -0.609574 -0.635594 0.423440 -0.801493 -0.866429 -0.638761 -0.666667 0.260551 -0.612583 0.228253 0.239590 0.253135 0.249559 0.211369 0.257998 0.233639 0.235969 0.232498 0.235395 0.227717 0.189814 0.232403 0.223604 0.192708 0.266502 0.325009 0.229384 0.229657 0.272192 0.00000 -9.96076 -9.93380 -9.91620 -9.90887 -9.90799 -9.90732 -9.90285 -9.89795 -9.89187 -9.88822 -9.88476 -9.87615 -1.00898 -0.93500 -0.85489 -0.83177 -0.77410 -0.70289 -0.69956 -0.65792 -0.63684 -0.63167 -0.61220 -0.60177 -0.56454 -0.53436 -0.52078 -0.50975 -0.47610 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80670 -18.74638 -14.03393 -13.98653 -10.04929 -9.96076 -9.93380 -9.91620 -9.90887 -9.90799 -9.90732 -9.90285 -9.89795 -9.89187 -9.88822 -9.88476 -9.87615 -1.00898 -0.93500 -0.85489 -0.83177 -0.77410 -0.70289 -0.69956 -0.65792 -0.63684 -0.63167 -0.61220 -0.60177 -0.56454 -0.53436 -0.52078 -0.50975 -0.47610 -0.44342 -0.43113 -0.41987 -0.41906 -0.41776 -0.39982 -0.39144 -0.38101 -0.38044 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0.81407 0.72380 0.73867 0.87091 0.87559 0.89458 0.08786 0.18805 0.17441 1.17442 0.81386 0.75712 0.40429 0.91120 0.86523 0.79300 -0.11289 -0.10598 0.10988 1.17442 0.81386 0.75329 0.42863 0.91429 0.86067 0.79348 -0.16449 -0.04618 0.11369 1.17432 0.81399 0.74563 0.57678 0.91788 0.89176 0.83104 0.18709 0.26100 0.26393 1.17431 0.81396 0.74566 0.57804 0.92698 0.88539 0.82951 0.10500 0.24415 0.25976 1.17447 0.81396 0.77481 0.31099 0.72831 0.92874 0.87016 -0.07373 -0.03223 0.11555 1.17418 0.81427 0.72147 0.74262 0.92782 0.89481 0.91370 0.23670 0.20818 0.21515 1.17419 0.81425 0.72176 0.73905 0.93422 0.88700 0.91011 0.27664 0.18776 0.21581 1.17430 0.81433 0.73472 0.68167 0.79831 0.93400 0.94105 0.09551 0.22321 0.22156 1.17429 0.81433 0.73298 0.69278 0.95076 0.93002 0.79547 0.23149 0.21545 0.09117 1.17454 0.81436 0.80044 0.13478 0.82351 0.83624 0.80082 0.08533 0.09534 0.13976 1.17424 0.81445 0.73188 0.69805 0.80234 0.94930 0.94016 0.09646 0.20393 0.19676 0.51507 0.26374 0.51514 0.27233 0.51376 0.22968 0.50708 0.18766 0.51318 0.26171 0.50231 0.22259 0.50810 0.27212 0.51264 0.24568 0.50897 0.25910 0.51039 0.25126 0.51371 0.26241 0.50875 0.30339 0.51323 0.26217 0.51344 0.26600 0.50892 0.31297 0.51251 0.23361 0.48999 0.17955 0.51120 0.25926 0.51117 0.25894 0.50451 0.22340 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 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.337181 -0.277767 -0.083551 -0.377225 0.198338 -0.542249 0.389867 0.358337 -0.663425 -0.562758 0.388976 -0.848876 -0.860782 -0.618648 -0.628733 0.294868 -0.607554 0.221194 0.212535 0.256558 0.305261 0.225112 0.275095 0.219776 0.241684 0.231925 0.238347 0.223877 0.187855 0.224603 0.220558 0.178114 0.253885 0.330461 0.229546 0.229889 0.272085 0.00000 1.51445742e-01 -5.07078980e-01 -2.73366111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3849 -1.2889 -0.6948 1.5140 -74.4628 -102.8242 -102.7868 -11.1997 -3.7814 1.4825 18.8951 -9.4662 -9.4289 -11.1997 -3.7814 1.4825 145.3222 6.4110 -32.9923 6.2308 -35.2181 -18.9766 -4.4409 -2.5844 -14.7549 -0.5738 -5506.1882 -852.6412 -647.5467 -263.8585 -3.1701 -154.4176 -165.5402 33.8564 -182.5385 -1273.1314 -1209.0579 -243.0208 -78.3152 -9.9392 -36.9258 0 -766.3342277 3.783E-9 1.405E-5 14.0480468,-7.0379208,-7.010126,-8.3267201,-2.8114059,1.1022038 C01 [X(C13H20N2O2)] 0.1514457 -0.507079 -0.2733661 @ 0.000013034 0.000043637 0.000048362 -0.000014121 0.000022417 0.000026605 -0.000006730 0.000014595 0.000001301 0.000016665 -0.000003674 0.000007096 0.000008887 0.000026236 0.000009555 -0.000001266 -0.000004685 0.000000654 0.000023216 -0.000016755 -0.000009480 -0.000021856 -0.000006095 0.000003958 -0.000030165 0.000004577 -0.000003966 0.000028852 -0.000027163 0.000002543 0.000015454 -0.000011522 -0.000017236 -0.000002668 0.000003788 -0.000013135 0.000004638 0.000010188 0.000003863 0.000009872 -0.000004474 -0.000002358 -0.000000304 -0.000013291 -0.000009753 -0.000047185 -0.000041755 -0.000061068 -0.000007007 -0.000008173 0.000007702 -0.000000266 0.000005146 -0.000001405 0.000001393 0.000004113 0.000003649 0.000005086 0.000004867 -0.000004041 0.000005513 0.000005974 0.000003936 -0.000000910 0.000005704 -0.000007993 0.000005293 0.000005589 -0.000004961 0.000003964 0.000005678 -0.000002307 -0.000001338 -0.000004954 0.000005227 -0.000000605 -0.000002380 0.000009399 0.000002073 -0.000007359 0.000004445 0.000001050 0.000005196 -0.000002349 -0.000002302 -0.000000423 -0.000002256 -0.000001539 0.000000570 -0.000006742 -0.000000539 -0.000001576 -0.000005091 -0.000001968 -0.000003381 0.000001412 -0.000003660 -0.000002885 -0.000000271 -0.000000670 -0.000005736 0.000009057 0.000001207 0.000011290 0.000004099 -0.000001551 -0.000008913 -0.000008657 0.000000451 -0.000004371 0.000010206 216.15129999999988 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000022956 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32640.inp" -scrdir="/scratch/" chk=000022956-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 000022956 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000129 0.000049 0.106078 0.026829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.247449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.1119941097 210 488 210 64 64 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 37 37 37 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 0 216.15129999999988 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393102 0.000000 6.495851 7.622885 0.000000 2.248408 2.348612 8.689030 0.000000 4.251273 5.354789 2.520963 6.446374 0.000000 5.774336 6.788297 1.493665 7.970281 1.524800 0.000000 3.689937 5.380800 3.192922 5.935339 1.430620 2.548789 0.000000 3.789681 4.284104 3.565183 5.780339 1.426087 2.574625 2.466317 0.000000 2.370235 4.362594 4.488075 4.587089 2.456569 3.845500 1.411219 2.828315 0.000000 2.523446 2.912984 4.771628 4.382550 2.469662 3.875806 2.847346 1.419335 2.453209 0.000000 1.426916 2.983067 5.130756 3.623725 2.830358 4.354987 2.446998 2.440213 1.409883 1.409148 0.000000 4.894489 6.809872 3.218345 7.081337 2.567511 2.955772 1.518802 3.867469 2.529783 4.365808 3.831122 0.000000 5.040096 4.909990 3.971805 6.792484 2.581030 3.030525 3.881433 1.523762 4.351236 2.516818 3.816658 5.148282 0.000000 7.916796 9.033736 1.476273 10.127873 3.819382 2.454742 4.461751 4.861861 5.827241 6.149250 6.539684 4.158148 5.031629 0.000000 6.530501 7.368525 1.475921 8.585266 3.039720 2.479568 3.846109 3.606732 4.879384 4.707646 5.235791 4.218808 3.767594 2.448369 0.000000 1.421077 1.255106 7.542153 1.376307 5.258428 6.768649 4.950964 4.467022 3.723123 3.052916 2.519700 6.250605 5.422269 8.976499 7.412920 0.000000 3.654379 2.905285 9.993163 1.464117 7.739352 9.252552 7.338489 6.927157 6.018487 5.507903 4.960580 8.527975 7.759010 11.438985 9.794327 2.484946 0.000000 6.288971 6.940337 2.159816 8.394194 2.181517 1.116663 3.463454 2.678767 4.627043 4.089270 4.868019 4.037360 2.537268 2.775620 2.776704 7.113515 9.584960 0.000000 6.198777 7.398106 2.096099 8.415603 2.159624 1.108143 2.755687 3.344004 4.110363 4.534942 4.824312 2.724083 3.888462 2.576491 3.399295 7.279732 9.739620 1.781734 0.000000 2.530259 4.834263 5.243477 4.506385 3.455638 4.730153 2.183355 3.922632 1.094551 3.434320 2.163608 2.741577 5.445128 6.519020 5.694752 3.949679 5.970391 5.597947 4.854478 0.000000 2.798753 2.213387 5.652501 4.156520 3.460115 4.757722 3.937913 2.185651 3.439377 1.090612 2.172971 5.456253 2.708906 7.004345 5.418969 2.781535 5.051976 4.785053 5.465737 4.328348 0.000000 4.825524 6.977126 4.191603 6.877829 3.479568 4.041102 2.176892 4.641177 2.624467 4.864893 4.031474 1.103233 6.029013 5.113495 5.068556 6.238977 8.341811 5.121872 3.815209 2.374246 5.932136 0.000000 5.645507 7.452449 2.520817 7.843906 2.811550 2.771948 2.165751 4.179099 3.312745 4.876225 4.516868 1.104342 5.291533 3.348525 3.540536 6.967049 9.277710 3.884031 2.649565 3.595925 5.950060 1.801474 0.000000 5.509334 7.350432 3.556065 7.674162 2.950193 3.045277 2.179258 4.263563 3.208365 4.871142 4.434869 1.108623 5.422981 4.216573 4.787060 6.832618 9.105913 4.026684 2.420039 3.419578 5.940478 1.784075 1.780246 0.000000 4.987466 4.341686 5.004634 6.445449 3.482788 4.116201 4.636910 2.170925 4.823696 2.575803 3.983246 6.016670 1.102715 6.094155 4.630688 5.074289 7.244450 3.630390 4.962467 5.889041 2.298798 6.810460 6.228604 6.341873 0.000000 5.699436 5.582386 4.217467 7.457762 2.942771 3.061646 4.273951 2.191022 4.879551 3.239475 4.462183 5.402238 1.106584 5.045015 4.294946 6.099420 8.416057 2.313436 3.695105 5.955918 3.445128 6.354381 5.586613 5.453102 1.781361 0.000000 5.752356 5.684536 3.538383 7.535804 2.899764 2.971062 4.254852 2.192612 4.891153 3.285388 4.500610 5.372959 1.105479 4.507021 3.038055 6.180444 8.508702 2.397651 3.971642 5.970062 3.516238 6.294115 5.287059 5.723219 1.784178 1.778403 0.000000 8.114430 9.394804 2.122934 10.357854 4.047489 2.682442 4.489886 5.242659 5.896398 6.495908 6.754612 3.909700 5.554223 1.105325 3.401508 9.252338 11.712065 3.122130 2.320636 6.492885 7.417205 4.839524 3.185403 3.712219 6.650671 5.429658 5.208334 0.000000 8.456749 9.323966 2.179296 10.631450 4.257232 2.795181 5.155488 5.073931 6.501496 6.449283 7.045442 5.054940 4.907727 1.120788 2.800695 9.407950 11.882914 2.651387 2.992899 7.294709 7.193869 6.071179 4.353735 5.029246 5.939964 4.778419 4.293860 1.800086 0.000000 8.522487 9.704151 2.120693 10.710227 4.625038 3.410981 5.121234 5.662376 6.432241 6.880311 7.195274 4.685704 5.862683 1.104853 2.671664 9.604000 12.028025 3.789876 3.586079 7.039772 7.734696 5.509294 3.711866 4.873230 6.881695 5.992725 5.226644 1.789123 1.798539 0.000000 7.237433 8.172747 2.118161 9.251271 3.996612 3.425680 4.573721 4.630053 5.566529 5.625325 6.021102 4.710371 4.835697 2.689060 1.104956 8.151128 10.465214 3.799282 4.206080 6.257634 6.335898 5.434280 3.855832 5.346869 5.642715 5.389939 4.052504 3.673331 3.150647 2.436130 0.000000 7.079486 7.594268 2.175519 9.062616 3.533414 2.836980 4.606379 3.795855 5.612834 4.986469 5.766830 5.124590 3.491532 2.773989 1.121127 7.815448 10.187770 2.673014 3.799403 6.523431 5.537205 6.044423 4.523277 5.574346 4.295872 3.930458 2.548632 3.801581 2.660419 3.082970 1.799785 0.000000 5.585412 6.393218 2.119742 7.573275 2.653329 2.699829 3.363431 2.990241 4.152038 3.871928 4.361911 4.029389 3.369172 3.399962 1.102814 6.420370 8.759951 3.090234 3.709196 4.983986 4.556720 4.772615 3.542017 4.761535 4.097292 4.125786 2.780889 4.225936 3.810358 3.672682 1.788274 1.803092 0.000000 2.302826 3.220233 8.701390 1.020001 6.529391 8.045384 5.805413 6.075127 4.401722 4.746928 3.724680 6.782314 7.243473 10.122798 8.694261 2.054222 2.170358 8.589195 8.407573 4.082755 4.738140 6.430584 7.574882 7.385460 7.032089 7.897631 7.961213 10.284394 10.718847 10.664390 9.301054 9.281661 7.703395 0.000000 4.273330 3.667362 10.711982 2.130671 8.374218 9.884450 7.913279 7.607086 6.577021 6.201922 5.597380 9.041536 8.458560 12.132387 10.623202 3.218302 1.105674 10.219758 10.279701 6.446106 5.777724 8.810874 9.871237 9.527529 7.961524 9.018589 9.282640 12.328095 12.581613 12.766286 11.328904 11.027270 9.618442 2.573543 0.000000 4.268682 3.652402 10.490040 2.131765 8.366107 9.877398 7.918598 7.588867 6.584102 6.181731 5.591129 9.061197 8.432246 11.956046 10.192985 3.209870 1.105838 10.252797 10.414009 6.464962 5.746477 8.808207 9.745269 9.728218 7.914378 9.174828 9.090063 12.277948 12.438396 12.465753 10.775134 10.619768 9.124310 2.583096 1.799672 0.000000 3.913410 2.436747 9.938990 2.085636 7.675880 9.151791 7.478599 6.696952 6.255758 5.298054 5.035968 8.784361 7.333263 11.374881 9.659376 2.535912 1.101446 9.360589 9.705834 6.394056 4.648400 8.731855 9.495159 9.342930 6.691855 7.978028 8.085997 11.707419 11.721864 11.998254 10.379613 9.935866 8.633645 3.017884 1.793254 1.792931 0.000000 C13H20N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:12,13,17,14,15,9,10,6,7,8,11,5,16,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNC3CC3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8;s1s9s10;s7;s8;s3;s3;s1s2s4;s4;s6;s6;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1409963 0.1934613 0.1753807 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= 10153 NPrTT= 51138 LenC2= 8899 LenP2D= 28538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.99D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 202 202 202 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.952924803718 -765.881552840672 0.071371963046 -766.178013552132 -0.296460711461 -766.064922408686 0.113091143446 -766.297733615103 -0.232811206416 -766.332790285823 -0.035056670720 -766.333818522131 -0.001028236308 -766.334143099478 -0.000324577347 -766.334156307039 -0.000013207561 -766.334157752575 -0.000001445537 -766.334164466478 -0.000006713903 -766.334164514174 -0.000000047696 -766.334164675216 -0.000000161042 -766.334164774207 -0.000000098991 -766.334164795391 -0.000000021184 -766.334164795851 -0.000000000460 -766.334164795888 -0.000000000038 -766.334164795898 -0.000000000010 -766.334164796 18 7.625308401126e+02 -4.188346927912e+03 1.458369928894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140817. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.39D+02 1.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.15D+02 2.37D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 2.93D-01 5.99D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 9.42D-05 1.14D-03. 63 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 8.47D-09 1.04D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 6.91D-13 6.73D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 5.43D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.268 -1.234 162.927 -7.641 3.584 103.579 357.785 -5.135 322.108 -20.749 14.438 165.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2393.200S 2017-04-28T08:30:35.000+02:00 -18.80671 -18.74638 -14.03393 -13.98653 -10.04929 -9.96076 -9.93380 -9.91620 -9.90887 -9.90799 -9.90732 -9.90285 -9.89794 -9.89187 -9.88822 -9.88476 -9.87615 -1.00898 -0.93500 -0.85489 -0.83177 -0.77409 -0.70289 -0.69956 -0.65792 -0.63684 -0.63167 -0.61220 -0.60177 -0.56454 -0.53435 -0.52078 -0.50975 -0.47609 -0.44342 -0.43113 -0.41987 -0.41906 -0.41776 -0.39982 -0.39144 -0.38101 -0.38044 -0.36501 -0.36129 -0.35612 -0.35525 -0.35301 -0.34420 -0.34040 -0.33030 -0.32651 -0.31876 -0.31652 -0.31631 -0.31017 -0.29029 -0.28711 -0.26602 -0.22656 -0.22418 -0.20551 -0.19158 -0.15758 -0.03279 -0.02303 0.00222 0.05228 0.07180 0.07268 0.09379 0.10127 0.10302 0.10768 0.11220 0.11690 0.12203 0.13262 0.13927 0.14285 0.14565 0.14798 0.15236 0.15811 0.16095 0.17063 0.17129 0.17371 0.17757 0.18550 0.19370 0.19623 0.20468 0.20685 0.21032 0.22490 0.22643 0.23219 0.23960 0.24403 0.25939 0.26051 0.26728 0.28261 0.28875 0.29120 0.29498 0.30539 0.30712 0.31838 0.32426 0.33520 0.34512 0.34725 0.35177 0.35806 0.36771 0.37319 0.38148 0.38710 0.39569 0.39595 0.41332 0.41666 0.41875 0.42441 0.44493 0.45454 0.46228 0.47354 0.47700 0.49455 0.49846 0.50434 0.52627 0.54707 0.55113 0.56263 0.58704 0.59700 0.60983 0.61773 0.64878 0.66015 0.68022 0.71311 0.73837 0.74250 0.75236 0.78934 0.81991 0.83345 0.84123 0.85301 0.86211 0.87144 0.87788 0.89724 0.90607 0.92922 0.94706 0.95990 0.98662 0.99184 1.00859 1.04079 1.04766 1.05581 1.06595 1.08358 1.08927 1.09311 1.11923 1.12231 1.13429 1.14754 1.16350 1.18195 1.18356 1.20351 1.20838 1.23699 1.25210 1.26461 1.29164 1.33599 1.35744 1.41015 1.42500 1.43819 1.55761 1.69745 1.73440 22.32349 22.36962 22.53939 22.54226 22.55822 22.60320 22.61620 22.64868 22.65637 22.67651 22.71741 22.73472 22.83220 31.46827 31.52846 41.52906 41.53505 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 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.337257 -0.277835 -0.083545 -0.377165 0.198312 -0.542150 0.389952 0.358317 -0.663429 -0.562777 0.389161 -0.848908 -0.860779 -0.618591 -0.628828 0.295006 -0.607697 0.221118 0.212499 0.256560 0.305213 0.225112 0.275082 0.219772 0.241692 0.231909 0.238325 0.223867 0.187839 0.224590 0.220563 0.178117 0.253889 0.330450 0.229572 0.229911 0.272132 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 O N N C C C C C C C C C C C C C -0.337257 -0.277835 -0.083545 -0.046716 0.198312 -0.108533 0.389952 0.358317 -0.406868 -0.257564 0.389161 -0.128942 -0.148852 0.017704 0.023742 0.295006 0.123918 0.00000 -1.34372118e-01 5.74263809e-01 8.28972406e-02 2.42268199e+02 -1.23369584e+00 1.62927301e+02 -7.64134568e+00 3.58400742e+00 1.03579318e+02 -8.0683 0.0006 0.0007 0.0009 2.7788 10.1691 20.4791 32.3662 59.7871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3147 32.3608 59.7089 70.5659 75.2159 106.7244 111.6595 149.0907 152.9538 157.9108 169.0596 213.6221 221.8061 227.6525 238.2339 252.3559 256.2877 282.8299 301.8333 333.8858 350.7621 369.2950 391.6744 450.1490 486.6624 526.5499 528.9267 540.9506 578.9384 599.5233 644.4751 677.1358 685.5295 724.5098 790.7925 813.6347 868.9695 879.6010 904.7878 916.5850 958.9717 989.3313 1011.6631 1016.6032 1034.3280 1045.4040 1052.7577 1053.7145 1089.5110 1092.6460 1126.6526 1133.3958 1135.8395 1151.2147 1169.7424 1190.1031 1203.6652 1239.5991 1252.6439 1270.8924 1299.9858 1357.3153 1376.7272 1394.7460 1399.3266 1415.8675 1426.4170 1431.5284 1438.2954 1444.2398 1458.0427 1458.5875 1463.6055 1469.4310 1471.9002 1475.4327 1482.6992 1484.3512 1485.9889 1488.1172 1499.6880 1513.4906 1589.3493 1613.8552 1684.9833 2839.2840 2851.6305 2889.7488 2965.5623 2976.9917 2979.9763 2996.0311 3013.7013 3025.2531 3047.6566 3053.1007 3057.4828 3073.2584 3086.9622 3087.7193 3088.3324 3113.4557 3151.6723 3194.7298 3579.4138 5.5820 4.2341 2.7263 4.4171 3.5063 1.0890 3.4606 1.1395 3.2836 2.4853 1.0702 4.8091 1.2922 2.7368 3.9676 2.2656 1.3547 2.4979 2.3925 4.6993 3.1533 2.6116 2.4102 2.9494 3.3867 3.6716 3.8120 4.2539 1.1886 3.0844 5.4243 6.1170 12.1235 3.2729 3.8097 4.4717 4.4122 1.3910 1.4212 2.4889 3.5425 1.6317 2.3700 1.8667 1.5217 1.5586 1.5576 1.8983 1.4021 2.3796 1.2827 1.9149 1.5487 2.0101 2.0040 2.6577 2.1767 1.5699 2.2655 1.4888 5.7331 1.4904 4.2293 1.2731 1.2548 1.1488 2.2250 1.3791 1.1910 1.6773 1.3093 1.0569 1.1095 1.1200 1.0672 1.0620 1.2446 1.0451 1.0622 1.1088 1.1707 1.3742 7.5696 6.3607 9.1779 1.0575 1.0579 1.0682 1.0395 1.0380 1.0354 1.0881 1.0718 1.0721 1.0932 1.0969 1.1026 1.1010 1.0984 1.1002 1.1001 1.0981 1.0920 1.0926 1.0773 0.0014 0.0026 0.0057 0.0130 0.0117 0.0073 0.0254 0.0149 0.0453 0.0365 0.0180 0.1293 0.0375 0.0836 0.1327 0.0850 0.0524 0.1177 0.1284 0.3087 0.2286 0.2098 0.2178 0.3521 0.4726 0.5998 0.6283 0.7334 0.2347 0.6532 1.3274 1.6525 3.3568 1.0122 1.4037 1.7441 1.9630 0.6341 0.6855 1.2320 1.9194 0.9410 1.4291 1.1366 0.9592 1.0036 1.0171 1.2418 0.9806 1.6738 0.9593 1.4493 1.1772 1.5695 1.6156 2.2178 1.8580 1.4213 2.0945 1.4168 5.7085 1.6177 4.7230 1.4591 1.4476 1.3568 2.6673 1.6651 1.4516 2.0612 1.6400 1.3247 1.4003 1.4248 1.3623 1.3621 1.6121 1.3567 1.3819 1.4467 1.5513 1.8547 11.2658 9.7608 15.3526 5.0228 5.0684 5.2556 5.3864 5.4199 5.4173 5.7544 5.7353 5.7810 5.9826 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